Hypothetical binodal zeolitic frameworks

Simperler, A.; Foster, M.D.; Delgado Friedrichs, O.; Bell, R.G.; Almeida Paz, F.A.; Klinowski, J.

doi:10.1107/S0108768105013340

research papers

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 61| Part 3| June 2005| Pages 263-279

doi:10.1107/S0108768105013340

Hypothetical binodal zeolitic frameworks

Alexandra Simperler,^a Martin D. Foster,^a Olaf Delgado Friedrichs,^b Robert G. Bell,^a Filipe A. Almeida Paz ^c,^d and Jacek Klinowski ^c ^*

^aDavy–Faraday Research Laboratory, The Royal Institution of Great Britain, 21 Albemarle Street, London W1S 4BS, England, ^bDepartment of Chemistry and Biochemistry, Arizona State University, Tempe, AZ 85287-1604, USA, ^cDepartment of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, England, and ^dDepartment of Chemistry, CICECO, University of Aveiro, Campus Universitário de Santiago, Aveiro 3810-193, Portugal
^*Correspondence e-mail: jk18@cam.ac.uk

(Received 19 April 2005; accepted 27 April 2005)

Hypothetical binodal zeolitic structures (structures containing two kinds of tetrahedral sites) were systematically enumerated using tiling theory and characterized by computational chemistry methods. Each of the 109 refineable topologies based on `simple tilings' was converted into a silica polymorph and its energy minimized using the GULP program with the Sanders–Catlow silica potential. Optimized structural parameters, framework energies relative to α-quartz and volumes accessible to sorption have been calculated. Eleven of the 30 known binodal topologies listed in the Atlas of Zeolite Framework Types were found, leaving 98 topologies that were unknown previously. The chemical feasibility of each structure as a zeolite was evaluated by means of a feasibility factor derived from the correlation between lattice energy and framework density. Structures are divided into 15 families, based on common structural features. Many `feasible' structures contain only small pores. Several very open structures were also enumerated, although they contain three-membered rings which are thermodynamically disfavoured and not found in conventional zeolites. We believe that such topologies may be realizable as framework materials, but with different elemental compositions to those normally associated with zeolites.

Keywords: tiling theory; enumeration; zeolites; hypothetical structures.

1. Introduction

Zeolites find many important applications in science and technology in areas as diverse as catalysis, chemical separation, water softening, agriculture, refrigeration and opto-electronics. There are 152 distinct structural types of zeolites which have now been identified (Baerlocher et al., 2001 ). The definition of a zeolite is based not on chemical composition or function, but rather on atomic scale geometry. In order to qualify as a zeolite or zeolite-type material (zeotype), a mineral or synthetic material must possess a framework composed of corner-sharing tetrahedra. There is an additional requirement of `openness', simultaneously dependent on density and smallest ring size, thus excluding denser minerals. Another way of expressing this is in terms of a four-connected net in which each vertex (in chemical terms the central atom of a tetrahedron) is connected to its four closest neighbours, normally via an oxygen bridge.

The enumeration of hypothetical zeolitic framework structures (Klinowski, 1998 ) is of considerable scientific and practical interest in terms of generating new nanoporous architectures. Enumeration originates with the work of Wells (1977 , 1979 , 1984 ) on three-dimensional nets and polyhedra. Smith and collaborators (Smith, 1988 , 1993 ; Alberti, 1979 ; Sato, 1984 , 1987 ; Sherman & Bennett, 1973 ; Barrer & Villiger, 1969 ), O'Keeffe and collaborators (O'Keeffe & Hyde, 1996a ,b ) and Akporiaye & Price (1989 ) found many possible new structures by combining various structural subunits. More recent work involves computer search algorithms (Boisen et al., 1999 ; Treacy et al., 1997 ; Foster & Treacy, 2004 ; Mellot-Draznieks et al., 2000 ).

Our work is based on advances in combinatorial tiling theory (Dress et al., 1993 ). A tiling is a periodic subdivision of three-dimensional space into connected regions, which we call tiles. If two tiles meet along a surface, the surface is called a face. If three or more faces meet along a curve, we call the curve an edge. If at least three edges meet at a point, we call that point a vertex. A network is thus formed by the vertices and edges. The configuration of edges, faces and tiles around a given vertex can be described via the so-called vertex figure, obtained by placing the centre of a small notational sphere at the vertex and considering the tiling of that sphere formed by the intersections with the different tiles touching that vertex. We have already enumerated all possible Euclidean uni-, bi- and trinodal tilings based on simple vertex figures and all uninodal tilings with vertex figures containing up to six extra edges (Delgado Friedrichs, 2001 ), and the computer program used for this task is available from the authors upon request (olaf.delgado@asu.edu).

The tiling approach identified networks with one, two and three types of inequivalent vertices, which we call uninodal, binodal and trinodal (Delgado Friedrichs et al., 1999 ). We have shown that there are exactly 9, 117 and over 1300 topological types of four-connected uninodal, binodal and trinodal nets, respectively, which are based on `simple' periodic tilings (as explained in Delgado Friedrichs et al., 1999). The previously reported number of 926 for the trinodal simple tilings included, due to an error in the manual processing of the data files, only those nets for which the tiles have non-trivial site symmetry. In addition, there are at least 157 additional uninodal nets derived from `quasi-simple' tilings (the vertex figures of which are derived from tetrahedra, but contain double edges; Delgado Friedrichs et al., 1999) and which have already been discussed elsewhere (Foster et al., 2001 , 2003 ; Foster, Friedrichs et al., 2004 ; Foster, Simperler et al., 2004 ; Simperler et al., 2004 ;). For example, zeolitic structure types SOD, LTA, RHO, FAU, KFI and CHA are all based on quasi-simple tilings. An example of a non-simple tiling is that of GIS, where the tile has some two-connected vertices.

Here we focus our attention on the binodal structures, i.e. those with two topologically inequivalent types of tetrahedral vertex (T-atom sites) derived only from simple tilings, meaning that they can be readily described by the packing of convex polyhedra, the vertices of which are all three-connected. Structures containing cages are thus found in abundance, while those with, for instance, more `cylindrical' channels are less common and tend to have lower framework density than the `quasi-simple' structures, with a greater proportion lying in the range of density where most known zeolites are found, as opposed to denser minerals. On the other hand, many of the known zeolite structure types cannot be constructed from simple tilings. Thus, simple tilings cannot generate the complete set of binodal zeolites. Seven of the 21 known uninodal zeolites correspond to simple tilings, and the remaining 14, together with several mineral structures (although not quartz) are constructed using quasi-simple tilings. We have found 11 of the 30 known binodal zeolite types, and the remaining 19 will be found by considering quasi-simple tilings, just as with the uninodal structures. The number of potential binodal networks thus generated will be enormous, and their enumeration will require the use of state-of-the-art computational facilities. However, only very few binodal structures have previously been enumerated, while nearly all uninodal structures derived from the tilings were previously known, either as crystal structures or as hypothetical nets. It is therefore of interest to describe the binodal structures derived only from simple tilings.

To characterize the structures, we follow procedures identical to those used in our previous work (Foster et al., 2003; Foster, Simperler et al., 2004). These involve generating model SiO₂ polymorphs from the tiling nets and optimizing them using lattice energy minimization. Apart from obtaining an optimized structure for each topology, we also calculate a lattice energy, which provides an accurate guide to the thermodynamic stability that such a phase might have. A `feasibility factor', ϑ, derived from the correlation between lattice energy and density calculated for known zeolite structure types, serves as a further measure of thermodynamic feasibility. We have also calculated the accessible volume for each pore system using a standard definition (Molecular Simulations Inc., 1999 ).

In describing the structural characteristics of each framework, we have resorted to the `model building' approach (Baerlocher et al., 2001; Smith, 1988; Meier, 1986 ; Liebau et al., 1986 ), which is consistent with descriptions found in the online zeolite database and allows structures to be classified into `families' if they share certain structural motifs. As part of this analysis we define as a composite building unit (CBU) every small finite unit from which a structure may be generated. These units can be corner-, edge- or face-sharing, or joined to one another by single linkages. The automated assembly of such units is also a potential method of structural enumeration, as demonstrated by Mellot-Draznieks (Mellot-Draznieks et al., 2000, 2002 ). Zeolite structures may also be described in terms of the strictly defined secondary building units (SBUs), one type of which may be used to build a unit cell of the zeolite, without sharing T atoms. Here, we have not used the SBU approach, finding it more informative to use alternative descriptions (in general, our building units tend to be larger). However, the SBUs involved may be readily identified, as may the infinite periodic building units (PerBUs). We note that none of the units discussed are intended to represent the precursors from which zeolite crystals grow; neither do they necessarily correspond to the tiles of the original nets.

We discuss the structures in terms of the component units, and relate these to the calculated stability and feasibility. Taken together, thermodynamic feasibilty and the nature of the building units can provide a good initial guide as to which of these structures could be most readily synthesized.

2. Energy minimization

The systematically enumerated nets (Delgado Friedrichs et al., 1999) were first converted into atomistic models. This was done by inserting an Si atom at each vertex point in the network and placing a bridging oxygen between each pair of adjacent Si atoms. Each net was scaled such that the vertices were separated by ca 3.1 Å, a typical Si—Si distance. The resulting structure was then pre-optimized using the DLS (distance least squares) method (Meier & Villiger, 1969 ), which performs geometric refinement of the structure by fitting bond lengths and angles to the prescribed values, and reduces the amount of computer time needed for the subsequent minimization of lattice energy. This procedure was found to have no influence on the final result: using lattice energy minimization from the outset gives the same structure, but at greater computational expense. The lattice energy and crystallographic data are those extracted from the GULP minimizations, whereas coordination sequences, bond distances and angles were calculated with zeoTsites (Version 1.2; Sastre & Gale, 2001 ). The connectivity was additionally checked with the software tool KRIBER (Version 1.1; Bialek, 1995 ). Additional calculations were carried out using Cerius² software (Molecular Simulations Inc., 1999). Structural figures were prepared using GDIS (SourceForge, 2004 ) and POV-Ray (Persistence of Vision Raytracer Pty. Ltd, 2004 ; Henson et al., 1994 ). The lattice energy, ΔE_quartz, given in Table 1, is relative to that of α-quartz, calculated using the same potential model, and is thus analogous to the heat of transition reported for several high-silica zeolites (Henson et al., 1994; Petrovic et al., 1993 ; Navrotsky et al., 1995 ; Hu et al., 1995 ; Piccione et al., 2000 , 2001 , 2002 ; Moloy et al., 2002 ).

Table 1
Chemical feasibility factor, relative lattice energy, framework density and coordination sequences for 109 hypothetical binodal zeolites, optimized as purely siliceous structures

Structures are listed in order of increasing value of ϑ.

Structure	ϑ	ΔE_quartz (kJ mol⁻¹)	F_D (T sites per 1000 Å³)	Coordination sequence
2_87	0.10	15.91	16.86	4	9	17	30	49	72	96	121	150	187
				4	10	20	33	49	69	94	125	160	197
2_89 (ERI)	0.12	16.39	16.51	4	9	17	30	50	75	98	118	144	185
				4	10	20	32	46	64	90	126	164	196
2_84 (EAB)	0.12	16.41	16.49	4	9	17	30	49	71	92	115	147	190
				4	10	20	32	46	66	94	128	162	192
2_90 (SAT)	0.18	15.72	16.91	4	9	17	30	50	75	100	126	157	194
				4	10	20	33	50	71	95	124	158	197
2_103	0.30	16.80	16.04	4	10	17	30	52	70	107	128	166	208
				4	11	20	33	51	73	103	136	169	207
2_88 (AWW)	0.32	15.03	17.25	4	9	17	30	50	74	97	123	158	198
				4	10	20	33	50	72	98	128	162	200
2_86	0.37	15.54	16.85	4	9	17	30	49	72	96	121	150	186
				4	10	20	33	49	68	92	122	155	191
2_83 (LEV)	0.42	16.00	16.48	4	9	17	30	49	71	92	114	143	183
				4	10	20	32	46	64	90	124	156	184
2_85	0.69	16.03	17.57	4	9	17	30	49	71	95	125	161	201
				4	10	20	33	50	73	100	131	168	208
2_107 (LOS)	0.91	13.86	17.47	4	10	20	34	52	74	102	136	172	210
				4	10	20	34	54	78	104	134	168	210
2_74 (TSC)	0.94	19.47	13.55	4	9	16	25	37	53	74	99	125	151
				4	9	17	28	41	56	73	93	117	146
2_110	0.94	13.82	17.47	4	9	17	30	50	74	97	123	158	198
				4	10	20	33	50	72	98	128	162	200
2_106	0.97	13.79	17.46	4	10	20	34	52	74	100	130	166	208
				4	10	20	34	53	76	103	135	170	209
2_95	0.93	17.49	16.80	4	9	18	32	52	75	99	133	171	207
				4	10	19	32	52	76	103	136	172	213
2_108	0.97	13.77	17.47	4	10	20	34	53	76	102	132	167	208
				4	10	20	34	53	76	103	135	170	208
2_81 (SAS)	0.98	15.88	16.00	4	9	17	30	48	68	87	109	142	184
				4	10	19	30	45	65	90	118	145	175
2_91	0.95	17.12	17.07	4	9	17	31	54	82	108	137	176	223
				4	11	22	35	55	81	107	143	184	222
2_78 (AFX)	1.00	16.41	15.61	4	9	17	29	45	64	85	110	141	178
				4	9	17	29	45	65	89	116	144	175
2_101 (AST)	0.99	18.14	16.41	4	9	19	34	48	66	96	127	151	183
				4	12	18	28	52	78	88	112	162	204
2_117	1.22	11.58	18.74	4	11	24	41	64	93	127	163	205	255
				4	12	22	44	64	94	124	164	206	252
2_114	2.17	11.15	18.09	4	11	21	36	64	93	120	156	202	255
				4	11	23	40	62	88	123	162	202	249
2_47	3.02	24.55	14.00	4	9	17	28	41	56	74	97	125	158
				4	8	14	24	37	54	75	97	121	148
2_54	3.18	24.09	14.47	4	8	14	25	40	57	76	96	119	150
				4	9	17	27	38	54	76	101	128	154
2_112	4.66	20.19	18.66	4	10	22	40	60	95	121	165	212	258
				4	12	21	41	67	90	128	168	211	263
2_50 (AFY)	5.03	27.27	14.12	4	8	14	25	39	53	71	96	124	152
				4	9	16	23	34	57	82	98	115	141
2_53	5.11	26.05	15.05	4	7	12	24	39	60	79	110	168	250
				4	10	19	27	39	62	92	137	202	275
2_51	5.18	27.49	14.12	4	8	14	25	39	53	72	100	130	157
				4	9	16	23	34	57	82	98	118	153
2_59	5.25	23.49	16.96	4	9	18	32	52	75	99	133	171	207
				4	10	19	32	52	76	103	136	172	213
2_113	5.32	18.94	20.19	4	10	23	38	60	86	118	154	195	244
				4	11	21	39	61	86	118	154	195	243
2_96	5.45	24.88	16.21	4	9	18	32	52	75	105	144	181	217
				4	11	21	35	54	80	113	145	182	228
2_57	5.51	25.91	15.54	4	8	14	26	44	63	80	97	122	164
				4	10	19	28	39	57	82	112	139	159
2_109	5.67	21.61	18.68	4	10	20	34	53	76	102	133	170	212
				4	10	20	34	53	77	106	139	174	212
2_58	6.04	24.64	16.95	4	8	14	26	45	67	89	115	149	188
				4	10	20	32	47	68	93	122	157	196
2_102	6.08	26.50	15.70	4	9	19	34	48	73	98	125	167	197
				4	11	18	31	54	72	96	128	160	204
2_55	7.61	29.43	15.20	4	8	14	26	44	62	91	121	144	181
				4	11	19	29	47	67	91	121	153	188
2_82	9.41	27.74	18.17	4	9	17	30	48	69	92	119	153	192
				4	10	20	32	46	66	94	126	158	194
2_67	10.27	33.41	15.11	4	8	16	28	42	60	84	108	136	170
				4	9	16	27	43	62	83	109	139	171
2_99	10.53	30.91	17.10	4	9	18	34	55	76	103	144	187	229
				4	9	20	34	54	81	110	144	185	229
2_35	10.69	41.65	9.82	4	8	13	20	28	36	46	62	83	104
				4	9	15	21	28	37	49	65	85	108
2_62	10.97	33.96	15.43	4	8	14	27	48	70	91	116	146	185
				4	9	19	32	45	67	92	124	165	209
2_43	11.62	41.22	11.05	4	8	14	21	34	53	71	90	108	133
				4	8	16	27	35	48	66	83	113	146
2_64	12.15	41.09	11.67	4	8	15	25	37	52	71	95	120	148
				4	8	16	27	37	53	71	89	116	144
2_45	12.91	40.22	13.03	4	8	14	23	34	49	67	87	111	139
				4	9	16	25	37	52	70	91	114	140
2_31	13.16	48.71	7.40	4	8	12	17	24	31	36	42	54	72
				4	9	15	20	24	29	37	48	60	73
2_24	13.28	43.16	11.36	4	7	12	22	32	41	56	80	106	125
				4	9	15	22	32	46	63	81	100	122
2_19	13.39	47.93	8.17	4	7	10	16	22	26	34	48	63	76
				4	8	12	16	21	28	37	49	64	80
2_73	13.62	38.71	14.78	4	9	15	21	37	59	104	138	182	199
				4	11	20	36	52	77	121	155	192	236
2_68	13.82	41.46	13.08	4	8	17	28	45	66	88	114	141	182
				4	9	16	28	48	66	84	115	150	178
2_39	13.86	39.83	14.25	4	8	13	22	36	53	72	94	122	156
				4	9	16	25	38	56	78	103	129	157
2_17	13.96	51.80	6.05	4	7	9	13	19	23	25	30	41	55
				4	8	12	15	17	21	28	36	44	53
2_70	14.33	41.70	13.42	4	8	17	32	46	71	95	129	166	199
				4	9	18	32	50	70	95	128	166	212
2_40	14.97	40.32	15.02	4	8	13	22	37	56	76	98	126	158
				4	9	16	26	41	60	80	101	126	158
2_27	15.42	42.76	13.78	4	7	12	24	38	50	68	94	122	153
				4	9	16	26	40	57	78	103	130	159
2_23	15.97	51.69	8.14	4	7	12	20	26	32	44	68	90	108
				4	8	13	17	24	34	49	67	82	101
2_20	16.11	50.76	8.93	4	7	10	17	27	35	41	52	73	100
				4	9	15	20	25	33	47	66	84	98
2_97	16.99	40.46	16.94	4	9	18	32	52	76	106	147	188	229
				4	11	21	35	55	81	117	152	188	238
2_71	17.07	39.95	17.38	4	8	19	39	58	83	118	160	193	232
				4	10	21	38	58	91	117	158	195	244
2_26	17.51	50.60	10.44	4	7	12	22	34	46	58	76	107	139
				4	8	14	21	32	48	65	86	111	138
2_25	17.56	50.63	10.47	4	7	12	22	33	44	58	80	104	125
				4	8	14	21	32	48	65	85	106	132
2_37	18.50	48.93	12.58	4	8	12	17	24	31	36	42	54	72
				4	9	15	20	24	29	37	48	60	73
2_21	18.85	49.90	12.26	4	7	10	18	32	47	59	71	91	121
				4	9	16	24	34	48	66	89	117	149
2_32	19.04	49.98	12.40	4	8	12	18	29	44	60	77	98	125
				4	9	16	24	33	45	62	85	113	143
2_48	19.09	45.87	15.29	4	8	14	25	38	50	70	100	125	147
				4	9	16	24	36	56	76	92	120	159
2_41	19.44	55.48	8.99	4	8	14	19	26	40	52	70	88	100
				4	8	14	20	29	42	52	68	89	109
2_69	20.57	49.50	14.25	4	8	17	29	46	68	91	117	154	184
				4	9	17	28	49	69	92	119	151	184
2_65	20.64	52.45	12.28	4	8	15	28	47	66	86	118	155	181
				4	8	16	26	48	66	88	120	142	200
2_33	20.83	49.10	14.80	4	8	12	18	30	49	71	92	114	143
				4	9	16	25	38	56	77	99	121	147
2_52	20.93	48.51	15.30	4	7	10	16	25	34	43	58	75	90
				4	7	11	16	24	35	46	59	75	93
2_100	22.42	45.32	19.00	4	9	18	34	58	86	113	146	194	248
				4	11	22	38	61	88	120	157	199	246
2_79	23.48	45.37	20.03	4	9	17	29	46	69	98	133	174	221
				4	10	21	37	58	84	114	148	186	229
2_77	24.27	47.94	19.04	4	9	16	26	41	61	84	110	140	175
				4	9	17	28	42	61	85	114	146	179
2_44	24.31	60.53	10.36	4	8	14	21	36	55	75	94	120	154
				4	8	16	20	34	64	72	96	128	146
2_46	24.45	57.04	12.91	4	8	14	24	36	48	64	90	118	136
				4	9	15	22	34	52	71	87	106	136
2_61	25.45	53.55	16.33	4	8	14	26	46	70	91	113	149	197
				4	10	19	30	45	68	94	122	152	186
2_22	26.31	64.37	9.70	4	7	11	18	28	42	56	68	85	111
				4	8	14	21	29	41	57	77	99	121
2_92	26.57	53.08	17.78	4	9	17	31	54	82	109	139	182	233
				4	11	22	35	55	82	110	146	188	230
2_13	26.62	61.44	12.04	4	6	15	28	34	60	69	96	126	142
				4	9	16	25	39	57	75	96	120	150
2_93	28.25	60.99	13.98	4	10	20	31	50	71	104	134	176	210
				4	9	18	30	48	70	94	134	180	213
2_12	29.67	65.74	12.11	4	6	15	20	30	50	67	90	115	126
				4	8	13	22	32	47	71	91	108	132
2_30	33.21	64.55	16.47	4	8	12	16	26	42	56	72	102	140
				4	8	13	20	30	41	56	80	111	138
2_94	33.62	58.11	21.34	4	9	18	31	55	88	121	157	194	236
				4	11	23	41	63	88	123	162	207	262
2_16	36.19	72.38	14.02	4	6	17	32	49	65	92	135	167	183
				4	11	20	28	50	81	102	117	159	222
2_34	36.28	76.83	11.03	4	8	13	19	26	38	55	74	95	115
				4	9	16	24	34	47	61	78	100	126
2_14	36.36	72.96	13.79	4	6	16	31	48	57	77	116	154	161
				4	11	19	26	42	70	93	103	128	182
2_98	37.01	63.95	20.69	4	9	18	33	51	72	105	147	184	230
				4	9	18	33	53	78	108	143	184	232
2_56	38.29	72.66	15.93	4	8	14	26	44	62	93	122	145	182
				4	11	19	29	47	68	94	123	155	193
2_116	43.29	71.75	21.56	4	11	22	39	65	96	134	175	223	280
				4	11	23	41	65	94	133	177	230	284
2_111	43.36	69.96	22.87	4	10	20	46	70	94	140	206	264	308
				4	12	25	47	74	108	155	203	262	334
2_18	44.29	89.79	10.06	4	7	10	14	17	24	37	48	57	70
				4	8	8	10	20	24	28	50	64	64
2_28	45.34	88.96	11.69	4	7	13	18	33	44	66	72	110	118
				4	8	12	21	30	50	58	82	98	138
2_15	46.13	89.89	11.83	4	12	10	28	52	34	84	124	74	172
				4	6	17	27	31	64	75	81	143	146
2_75	50.08	80.91	22.01	4	7	13	25	39	56	87	107	148	182
				4	8	14	25	40	59	84	110	147	180
2_29	50.83	93.06	14.34	4	10	18	30	45	59	103	165	219	314
				4	10	20	31	49	80	103	164	269	289
2_10	51.21	104.88	6.53	4	6	12	16	24	32	44	55	68	80
				4	6	12	17	24	31	44	55	68	82
2_5	52.01	104.95	7.28	4	5	9	14	13	16	26	34	36	44
				4	8	10	11	16	22	24	28	42	60
2_115	52.70	88.37	19.46	4	11	21	36	64	94	123	165	214	272
				4	11	23	40	63	91	126	167	213	265
2_7	53.66	105.42	8.60	4	5	10	20	26	24	44	80	98	93
				4	9	14	16	22	40	58	72	83	109
2_8	54.06	110.45	5.39	4	6	7	12	19	21	22	30	46	58
				4	8	12	13	16	22	30	36	44	56
2_6	56.38	102.26	13.51	4	5	10	19	22	25	40	62	80	90
				4	9	13	16	23	36	50	58	68	94
2_104	64.22	107.73	17.56	4	10	17	30	52	72	108	130	167	208
				4	11	20	33	52	76	105	138	173	213
2_105	65.06	106.55	19.22	4	6	9	15	28	43	65	92	134	172
				4	7	11	20	31	47	74	99	133	196
2_76	68.64	110.29	20.21	4	9	16	25	38	58	87	124	165	209
				4	10	20	34	53	78	109	146	191	245
2_63	73.83	116.23	21.28	4	8	14	27	50	80	114	153	200	258
				4	11	23	39	62	93	130	174	223	275
2_9	73.85	127.41	13.56	4	6	8	14	20	30	45	54	73	98
				4	7	10	14	22	34	42	58	78	94
2_60	79.89	131.67	16.65	4	8	14	26	45	68	93	125	171	223
				4	11	22	35	52	76	109	148	189	232
2_80	87.12	142.73	16.21	4	9	17	29	48	70	100	138	175	222
				4	11	20	36	58	81	112	146	189	240
2_42	104.27	164.99	17.94	4	8	14	21	32	48	67	91	117	149
				4	10	18	28	42	59	80	105	134	168
2_4	107.62	186.37	6.48	4	5	8	16	18	24	36	48	63	72
				4	8	10	15	22	26	38	54	64	80
2_36	166.29	262.64	12.30	4	8	13	20	29	41	56	72	89	110
				4	9	16	24	33	44	58	76	97	120
2_69	189.35	292.92	14.38	4	8	17	29	46	68	91	117	154	184
				4	9	17	28	49	69	92	119	151	184

2.1. The feasibility factor

The well established relationship between framework density and calculated lattice energy (Foster et al., 2001, 2003; Foster, Friedrichs et al., 2004; Foster, Simperler et al., 2004; Simperler et al., 2004) was confirmed experimentally (Henson et al., 1994) for known zeolites. Using the standard least-squares technique, a straight line was fitted to 145 data points obtained from minimizing quartz and all the known zeolite topologies in a purely siliceous form (Fig. 1). We excluded the four non-silicate structure types which substantially deviate from the rest: WEI (calcium beryllophosphate), CZP (sodium zincophosphate), OSO (potassium berylosilicate) and RWY (gallium germanium sulfide). The line of best fit has the formula y = −1.4433x + 40.3904, where x is the framework density (F_D) and y is ΔE_quartz. The feasibility factor, ϑ, is then simply the dimensionless deviation of a data point (x₁, y₁) from the line of best fit, given by the vertical offset $[\vartheta = \left| {1.4433x_1 + y_1 + 40.3904} \right| / 1.4433]$ . Being formally independent of the framework density, the feasibility factor ϑ is thus a convenient way of discriminating between candidate structures and can be compared with the values obtained from known zeolite structures. We minimized all the known zeolite topologies as silica polymorphs, regardless of the actual composition in which they occur. We believe that ϑ is a better gauge of the feasibility of the structure than ΔE_quartz alone, as evidenced by the fact that seven of the ten lowest ϑ values in Table 1 belong to structures with known zeolite topologies. A ranking in order of ascending ΔE_quartz would, in contrast, produce only four values. Virtually all of the topologies which are known in the form of silicates, aluminosilicates or aluminophosphates, including those with low levels of heteroatom substitution, have ϑ < 5. This reflects the similarity of the preferred geometry between (alumino)silicates and AlPOs. The highest values of ϑ are 5.03 for AFY (Co-AlPO-50), which has 19% framework cobalt, and 5.18 for AHT, only known as the thermally unstable material AlPO-H2. By analogy, we define structures with ϑ < 5 as feasible `conventional' zeolites, i.e. those for which natural zeolites along with high-silica and AlPO forms are known. Framework types with more `exotic' compositions have ϑ > 5. For example, the zincosilicates VNI, VSV and RSN have ϑ of 5.75, 6.07 and 6.09, respectively. Beryllosilicates, generally containing three rings, also have higher ϑ, e.g. LOV (6.51), NAB (10.99) and OSO (23.30), while the beryllophosphate weinebeneite has ϑ = 12.24 and the zincophosphate CZP ϑ = 20.92. We therefore propose that ϑ values up to 25 indicate that the topology may be feasible in the form of an `oxide' material. Above this, we note that for RWY, the only zeotype structure known solely as a framework sulfide, ϑ = 51.69. Many other compositions, such as metal-organic frameworks, are of course possible. This means that although a structure may be deemed highly unfeasible as a zeolite, it may exist in other chemical forms. Also, the precise value of ϑ will be an unreliable guide in the high region, since it is based only on a silica model. In order to gauge the feasibility of a particular topology in a different composition, it would be necessary to carry out separate series of computations, taking into account the actual composition.

Figure 1
Framework energy, E_F (kJ mol⁻¹), with respect to α-quartz, versus framework density, F_D (Si atoms per 1000 Å³), for (a) and (b) all known zeolitic structure types; (c) and (d) hypothetical binodal zeolitic structures.

The Cerius² software suite (Molecular Simulations Inc., 1999) was used for visualizing and manipulating the structures and for calculating free volumes, space-group symmetry and other parameters. In addition to calculating the energetics of the hypothetical structures, it is important to compare the calculated values with the values for all known zeolite frameworks. Thus, all relevant properties were also calculated for the purely siliceous forms of all known zeolite topologies. Lattice energies were calculated relative to α-quartz, the most stable form of the mineral at ambient temperature.

The `available volume', defined as the difference between the volume of the unit cell and the effective volume of all the atoms, depends on the van der Waals radius used for each atom. `Occupiable volume' is the volume which can be occupied by a probe molecule with a given radius as it probes the surface of the structure. The `accessible volume' is determined by tracing out the volume by the centre of the probe molecule as it follows the structure contours, but with the extra requirement that the probe must enter the unit cell from the outside via sufficiently wide pores or channels. The accessible volume gives an indication of the space available within each structure for applications in molecular sieving and catalysis. The calculations of the accessible volume were performed using the Free Volume module of the Cerius² package, which applies the Connolly (1985 ) method consisting of `rolling' a probe molecule with a given radius over the van der Waals surface of the framework atoms. We have used a probe molecule with a radius of 1.4 Å (such as water) and 1.32 and 0.9 Å for the radii of O and Si atoms, respectively. The void volume, enclosed within the Connolly surface, was calculated first. The accessible volume was then calculated by requiring the probe molecule to enter the unit cell from the outside.

3. Results and discussion

Of the 117 structures, eight could not be optimized, either because refinement was not possible or because of failure during minimization, usually resulting in loss of the original network topology. The remaining 109 structures are described below. For the most part, these minimized smoothly without any loss of symmetry, although there are a few whose low-energy symmetry is lower than that of the original space group. In these instances, the original space group is shown in parentheses in Table 2.

Table 2
Space groups and unit-cell dimensions of 109 hypothetical binodal zeolites, optimized as purely siliceous structures

Structure	Space-group symbol	Space-group number	a (Å)	b (Å)	c (Å)	α (°)	β (°)	γ (°)
2_4	Im $[\bar 3]$ m	229	24.5550	24.5550	24.5550	90	90	90
2_5	Im $[\bar 3]$ m	229	23.6252	23.6252	23.6252	90	90	90
2_6	Pn $[\bar 3]$ m	224	19.2265	19.2265	19.2265	90	90	90
2_7	P $[\bar 4]$ 3m	215	14.0784	14.0785	14.0785	90	90	90
2_8	Im $[\bar 3]$ m	229	29.9045	29.9046	29.9046	90	90	90
2_9	R $[\bar 3]$ m	166	20.6871	20.6871	10.7470	90	90	120
2_10	Im $[\bar 3]$ m	229	30.8610	30.8610	30.8610	90	90	90
2_12	I4₁/amd	141	15.1769	15.1769	17.2033	90	90	90
2_13	Fm/m	225	17.4521	17.4521	17.4521	90	90	90
2_14	I4/mmm	139	11.5929	11.5929	12.9540	90	90	90
2_15	Pm/n	223	13.6367	13.6367	13.6367	90	90	90
2_16	P4₂/mnm	136	10.2171	10.2171	16.3964	90	90	90
2_17	Im $[\bar 3]$ m	229	31.6666	31.6666	31.6666	90	90	90
2_18	Im $[\bar 3]$ m	229	18.1332	18.1332	18.1332	90	90	90
2_19	Im $[\bar 3]$ m	229	26.0211	26.0211	26.0211	90	90	90
2_20	Pm $[\bar 3]$ m	221	17.5191	17.5191	17.5191	90	90	90
2_21	Fm $[\bar 3]$ m	225	31.5256	31.5256	31.5256	90	90	90
2_22	Pm $[\bar 3]$ m	221	19.5087	19.5087	19.5087	90	90	90
2_23	Fm $[\bar 3]$ m	225	32.8255	32.8255	32.8255	90	90	90
2_24	Pm $[\bar 3]$ m	221	14.6896	14.6986	14.6896	90	90	90
2_25	Fm $[\bar 3]$ m	225	30.1897	30.1897	30.1897	90	90	90
2_26	Fm $[\bar 3]$ m	225	30.2151	30.2151	30.2151	90	90	90
2_27	Fm $[\bar 3]$ m	225	27.5480	27.548	27.5480	90	90	90
2_28	Im $[\bar 3]$	204	16.0155	16.0155	16.0155	90	90	90
2_29	Fd $[\bar 3]$ c	228	29.9172	29.9172	29.9172	90	90	90
2_30	Pn $[\bar 3]$ m	224	15.3879	15.3879	15.3879	90	90	90
2_31	R $[\bar 3]$ m (Fd $[\bar 3]$ m)	166 (227)	26.3028	26.3028	64.9314	90	90	120
2_32	Im $[\bar 3]$ m	229	24.9270	24.9270	24.9270	90	90	90
2_33	R $[\bar 3]$ m	166	13.1741	13.1741	32.3570	90	90	120
2_34	Im $[\bar 3]$ m	229	25.9183	25.9183	25.9183	90	90	90
2_35	Fd $[\bar 3]$ m	227	30.8413	30.8416	30.8413	90	90	90
2_36	Pm $[\bar 3]$ m	221	19.8342	19.8342	19.8342	90	90	90
2_37	Pn $[\bar 3]$ m	224	19.6887	19.6887	19.6887	90	90	90
2_39	P1 (Im $[\bar 3]$ m)	1 (229)	21.5940	21.6260	21.6370	90.1262	89.9558	90.0775
2_40	R $[\bar 3]$ m	166	13.2084	13.2084	23.8034	90	90	120
2_41	Im $[\bar 3]$ m	229	25.2127	25.2127	25.2127	90	90	90
2_42	Im $[\bar 3]$ m	229	20.0209	20.0209	20.0209	90	90	90
2_43	Fm $[\bar 3]$ m	225	25.9040	25.9040	25.9040	90	90	90
2_44	P $[\bar 4]$ 3m	215	11.3123	11.3124	11.3124	90	90	90
2_45	Pm $[\bar 3]$ m	221	17.6786	17.6786	17.6786	90	90	90
2_46	Pn $[\bar 3]$ m	224	15.4919	15.4919	15.4919	90	90	90
2_47	Pm $[\bar 3]$ m	221	19.0003	19.0003	19.0003	90	90	90
2_48	Pm $[\bar 3]$ n	223	16.7613	16.7613	16.7613	90	90	90
2_50	P $[\bar 3]$ 1m	162	12.3351	12.3351	8.6007	90	90	120
2_51	P6₃/mcm	193	12.3340	12.3340	17.2043	90	90	120
2_52	Pn $[\bar 3]$ m	224	16.7584	16.7584	16.7584	90	90	90
2_53	Pn $[\bar 3]$ m	224	18.5448	18.5448	18.5448	90	90	90
2_54	I4/mmm	139	14.8438	14.8438	20.0782	90	90	90
2_55	P6₃/mcm	193	13.7562	13.7562	19.2727	90	90	120
2_56	P $[\bar 3]$ 1m	162	13.7003	13.7003	9.2686	90	90	120
2_57	I4/mmm	139	14.0993	14.0993	15.5435	90	90	90
2_58	I4/mmm	139	13.5265	13.5265	20.6385	90	90	90
2_59	P4/nmm	129	13.5133	13.5133	10.3319	90	90	90
2_60	Im $[\bar 3]$ m	229	17.9320	17.9320	17.9320	90	90	90
2_61	I4₁/amd	141	16.3875	16.3875	10.9441	90	90	90
2_62	Pm $[\bar 3]$ m	221	14.5985	14.5985	14.5985	90	90	90
2_63	I $[\bar 4]$ m2	119	12.6142	12.6142	9.4486	90	90	90
2_64	Pm $[\bar 3]$ m	221	18.3419	18.3419	18.3419	90	90	90
2_65	Ia $[\bar 3]$	206	18.0311	18.0311	18.0311	90	90	90
2_67	Ia $[\bar 3]$ d	230	19.9520	19.9520	19.9520	90	90	90
2_68	I4₁/amd	141	15.1043	15.1043	10.7274	90	90	90
2_69	R $[\bar 3]$ m	166	16.6853	16.6853	20.9554	90	90	120
2_70	Pm $[\bar 3]$ m	221	13.8940	13.8940	13.8940	90	90	90
2_71	P2₁3	198	14.0298	14.0298	14.0298	90	90	90
2_73	Fd $[\bar 3]$ m	227	29.6184	29.6184	29.6184	90	90	90
2_74	Fm $[\bar 3]$ m	225	30.4872	30.4872	30.4872	90	90	90
2_75	Fd $[\bar 3]$ m	227	25.9368	25.9368	25.9368	90	90	90
2_76	P $[\bar 4]$ 3m	215	13.3418	13.3418	13.3418	90	90	90
2_77	Pn $[\bar 3]$ m	224	15.5787	15.5787	15.5787	90	90	90
2_78	P6₃/mmc	194	13.5479	13.5479	19.3503	90	90	120
2_79	Im $[\bar 3]$ m	229	21.2424	21.2424	21.2424	90	90	90
2_80	Im $[\bar 3]$ m	229	18.0938	18.0938	18.0938	90	90	90
2_81	I4/mmm	139	13.9993	13.9993	10.2051	90	90	90
2_82	Pn $[\bar 3]$ m	224	15.8240	15.8240	15.8240	90	90	90
2_83	R $[\bar 3]$ m	166	12.9786	12.9786	22.4610	90	90	120
2_84	P6₃/mmc	194	12.9887	12.9887	14.9436	90	90	120
2_85	I4/mmm	139	13.2812	13.2812	15.4875	90	90	90
2_86	P $[\bar 3]$ m1	164	12.7931	12.7931	10.0490	90	90	120
2_87	P6₃/mmc	194	12.7982	12.7982	20.0706	90	90	120
2_88	P4/nmm	129	13.5200	13.5199	7.6115	90	90	90
2_89	P6₃/mmc	194	12.9122	12.9122	15.1051	90	90	120
2_90	R $[\bar 3]$ m	166	12.7260	12.7259	30.3678	90	90	120
2_91	I4/mcm	140	13.9768	13.9768	19.1953	90	90	90
2_92	P4/nbm	125	13.9490	13.9490	9.2497	90	90	90
2_93	Im3m	229	17.2697	17.2697	17.2697	90	90	90
2_94	C2 (Fd $[\bar 3]$ m)	5 (227)	29.4382	29.3841	20.7989	90	90	90
2_95	I4/mmm	139	12.2058	12.2058	19.1794	90	90	90
2_96	Im $[\bar 3]$	204	16.4413	16.4413	16.4413	90	90	90
2_97	Pm3n	223	16.1973	16.1973	16.1973	90	90	90
2_98	P4₁32	213	11.5642	11.5642	11.5642	90	90	90
2_99	Pm3	200	12.8171	12.8171	12.8171	90	90	90
2_100	I $[\bar 4]$ m2	119	12.8690	12.8691	7.6292	90	90	90
2_101	Fm3m	225	13.4592	13.4592	13.4592	90	90	90
2_102	R $[\bar 3]$ m	166	12.6141	12.6141	16.6417	90	90	120
2_103	P6₃/mcm	193	13.6152	13.6152	13.9813	90	90	120
2_104	P $[\bar 3]$ 1m	162	13.4810	13.4810	6.5129	90	90	120
2_105	P1 (R $[\bar 3]$ c)	1 (167)	10.6747	16.8789	16.9018	67.8079	86.0781	86.1532
2_106	P6₃/mmc	194	12.4093	12.4093	15.4571	90	90	120
2_107	P6₃/mmc	194	12.3972	12.3972	10.3205	90	90	120
2_108	R $[\bar 3]$ m	166	12.4186	12.4186	30.8573	90	90	120
2_109	Pn $[\bar 3]$ m	224	17.2562	17.2562	17.2562	90	90	90
2_110	R $[\bar 3]$ m	166	12.4060	12.4060	23.1948	90	90	120
2_111	P4₁32	213	11.6324	11.6324	11.6324	90	90	90
2_112	P2₁3	198	13.7019	13.7019	13.7019	90	90	90
2_113	Fddd	70	7.4170	13.5469	23.6645	90	90	90
2_114	I4/mcm	140	13.7055	13.7055	14.1225	90	90	90
2_115	P4/nbm	125	13.4128	13.4128	6.8567	90	90	90
2_116	I432	211	16.4510	16.4519	16.4510	90	90	90
2_117	P4₂/mnm	136	7.1839	7.1839	12.4079	90	90	90

Figs. 1(a) and (b) show plots of framework energy relative to α-quartz, E_F, versus the framework density, F_D, for all known zeolites. Relative framework energies of the hypothetical binodal frameworks range from 11.15 kJ mol⁻¹ (structure 2_114) to as much as 515.43 kJ mol⁻¹ (structure 2_72) (Fig. 1c). Fig. 1(d) plots the framework energy versus the framework density for the hypothetical binodal structures with energies below 30 kJ mol⁻¹, the range considered as the most `desirable', and with framework densities typical of the known zeolites.

Fig. 2(a) shows a plot of accessible volume versus framework density for the known structural types and Figs. 2(b) and (c) the corresponding plot for hypothetical binodal zeolites. Low framework density structures are of particular interest as they have very high accessible free volumes. Of the structures with framework densities below 18 Si atoms/1000 Å³, structures 2_57, 2_58, 2_59, 2_82, 2_85, 2_86, 2_87, 2_91, 2_95, 2_96, 2_102, 2_103, 2_106, 2_108, 2_109, 2_110, 2_112, 2_113, 2_114 and 2_117 are energetically stable (Fig. 1c). Many hypothetical structures have dense frameworks, which are largely inaccessible. However, as many known zeolite topologies have low accessible volumes (Fig. 2a), a structure cannot be ruled out as a feasible topology on the basis of a low accessible free volume, even though it may be of no interest to scientists studying sorption, ion exchange or catalysis. A plot of framework density for known zeolites and for dense silicate frameworks against the size of the smallest ring in the structure (Brunner & Meier, 1989 ) shows that very open frameworks with low F_D have the largest number of four- and three-membered rings and that there is a gap in F_D between compact minerals, such as quartz and tridymite, and the zeolite frameworks. The lower boundary of F_D for known zeolites is from about 11 tetrahedral atoms per 1000 Å³ in materials with four-membered rings to about 17 tetrahedral atoms in materials with 5+ rings, where the plus sign signifies that some tetrahedral atoms are associated only with the larger rings.

Figure 2
Accessible volume (Å³ per Si atom) versus framework density for (a) all known zeolitic structure types; (b) hypothetical binodal zeolitic structures; (c) structures with accessible volumes below 40 Å³ per Si atom.

Fig. 3 plots the framework energy with respect to α-quartz for the known zeolitic structures and the hypothetical binodal structures versus the accessible volume, thus combining information contained in Figs. 1 and 2. Structures of the greatest practical interest are those with low energies and large volumes (see inset in Fig. 3b). Full details of all the structures have recently been published elsewhere (Foster, Simperler et al., 2004). Crystallographic CIF files from which powder X-ray diffraction patterns can be easily calculated are given as supplementary information.¹

Figure 3
Framework energy with respect to α-quartz versus accessible volume (Å³ per Si atom) for (a) all known zeolitic structure types; (b) hypothetical binodal zeolitic structures. Hypothetical structures of particular chemical interest are identified in the inset.

The structures have been divided into 15 families, the members of which share a common building scheme or structural unit. As explained above, the building units used do not necessarily equate to SBUs or PerBUs in the strict sense. We also note that the allocation of a structure to a certain family is not unequivocal: there are several structures which could equally well be assigned to more than one family. The order in which the various families are discussed is dictated by the feasibility factor of the most feasible structure in that family. Selected members of a particular family are shown in Figs. 4–9 in the same order, whereas a full description of all members is available in the electronic supplement. The more feasible structures will thus be encountered earlier in the following sections, with the exception of the `orphan family' which contains several chemically feasible members. In describing the various structures, we use standard nomenclature from the zeolite literature. For instance, `D6R' refers to a double six-ring unit. In describing polyhedral cages or units, the [M^xN^y] system adopted by Smith (1988) is also used, where (M, N) is the number of edges defining a given face and (x, y) is the number of times that face appears in the polyhedron. Results are also tabulated in Table 1 (in order of ϑ) and Table 2 (in numerical order of the structures). Table 1 gives ϑ, ΔE_quartz, the framework density and the coordination sequences of the T sites. Table 2 gives the crystallographic data.

Figure 4
Molecular graphic illustrations of some structures from the ABC-6 and [3²5⁶] families.

Figure 5
Molecular graphic illustrations of some structures from the AWW and supercage families.

Figure 6
Molecular graphic illustrations of structures from the SAS, [4²5⁸] and AST families.

Figure 7
Molecular graphic illustrations of some structures from the D8R family, AFY structures and the D6R family.

Figure 8
Molecular graphic illustrations of structures from the three- and four-ring family, the D3R family and the three-ring family.

Figure 9
Molecular graphic illustrations of structures from the [3⁴] family and of some of the orphan structures.

3.1. ABC-6 family

Of the 109 refinable binodal structures, 13 can be described using the building scheme for the ABC-6 family (van Koningsveld, 2004 ). Six of these are known frameworks: 2_89 = ERI, 2_84 = EAB, 2_90 = SAT, 2_83 = LEV, 2_107 = LOS and 2_78 = AFX. The PerBU of the family consists of a hexagonal array of isolated six-membered rings, which are related by pure translations along [100] and [010]. A three letter code (A, B and C) gives the connection mode of the layers along [001]. The six-membered rings of A are centred at (0,0), while layer B is shifted by (+2/3a,+1/3b) and layer C by (+1/3a,+2/3b). The connection between six-rings in adjacent layers is invariably via four-rings. In the (001) projection, there is a close similarity between all the structures of this family, epitomized by that of 2_106 (Fig. 4a), where the hexagonal array of six-rings, interspersed by four-rings, is clearly evident. Each structure is uniquely characterized by its [001] stacking sequence and the stacking sequences of the 13 structures (in order of their `thermodynamic feasibility') are ABBACBBC(A) for 2_87, ACAABA(A) for 2_89 (ERI), ACCABB(A) for 2_84 (EAB), AABABBCBCCAC(A) for 2_90 (SAT), ABBC(A) for 2_86, AACBBACCB(A) for 2_83 (LEV), ABAC(A) for 2_107 (LOS), ACABABCBC(A) for 2_110, ACABCB(A) for 2_106, ACACBABACBCB(A) for 2_108, ACCAABBA(A) for 2_78 (AFX), ACCCBBBAA(A) for 2_40, and AAAACCCCBBBB(A) for 2_33. 2_87, 2_89, 2_84, 2_107, 2_106 and 2_78, which have hexagonal symmetry, space group P6₃/mmc, while 2_90, 2_83, 2_110, 2_108, 2_40 and 2_33 (all R $[\bar 3]$ m) and 2_86 (P $[\bar 3]$ m1) are trigonal. The ABC-6 structures, both known and hypothetical, are among the most thermodynamically favoured as silica polymorphs and, as can be seen from Table 1, have high chemical feasibilities (0.08 < ϑ < 0.98), except for 2_40 and 2_33 which have ϑ of 14.97 and 20.83, respectively. The ABC-6 structures may also be thought of in terms of stacks, or chains, of cages linked parallel to the [001] direction through six-rings and, depending on symmetry, there are either one or two distinct types of stack. For example, the most feasible structure 2_87 (Figs. 4b and c) contains both the [4⁹6²8³] gmelinite cages and [4⁹6⁸8³] EAB cages, which alternate along (001) (Fig. 4c). Parallel to these are stacks of alternating sodalite cages and double six-rings (D6R). The structure 2_40, which is less dense, is quite interesting as it has large cages linked through elongated 10- and 12-rings, respectively (Fig. 4d and e).

3.2. [3²5⁶] family

Four structures (2_103, 2_55, 2_56 and 2_104) are built up from columns of [3²5⁶] polyhedral units (Fig. 4g) arranged hexagonally so as to give 12-membered ring channels along the c direction (Fig. 4f). The [3²5⁶] units are linked by sharing their `terminal' three-membered ring windows (Fig. 4h) in structures 2_103 and 2_104, while in structures 2_55 and 2_56 these small cage units are separated by a [3²4³] unit (i.e. a trigonal prism or D3R; Fig. 4i). None of these four are known structures, although 2_103 is expected to be highly chemically feasible (ϑ = 0.30). Three further members of this family, 2_112, 2_102 and 2_80, also contain the [3²5⁶] unit (Fig. 4g), but with different building patterns. For example, in 2_112 the [3²5⁶] units are linked via single oxygen bridges, while in 2_102 and 2_80 the units are linked via double oxygen bridges (Fig. 4j). Both 2_112 and 2_102 are highly feasible, with ϑ = 4.66 and 6.08, respectively, as opposed to 2_80 which has ϑ = 87.12.

3.3. AWW family

The nine structures which we describe as members of the `AWW family' share a small [4⁶6⁴] cage as the common building unit (Fig. 5a). Six of these structures, 2_88 (which has the actual AWW topology), 2_85, 2_59, 2_58, 2_100 and 2_63, are tetragonal, with columns of larger cages parallel to [001] and having eight-ring windows as the maximum pore diameter in that direction. The archetypal example is the AWW [4⁸6⁸8²] cage (Fig. 5b), which stacks through shared eight-rings. Fig. 5(c) shows the [001] projection of 2_85, which is typical of this series.

Depending on the linkage pattern of the [4⁶6⁴] building units along [001], different types of large cage are defined. AWW, 2_59, 2_100 and 2_63 have only one type of eight-ring channel cage each, whilst in 2_85 two alternating types of larger cage are thus defined, [4⁸6¹²8²] and [4⁸6⁴8²] (also found in the structures SAS and ATN respectively). Structures AWW, 2_58, 2_59 and 2_85 fall within the feasible range, with ϑ = 0.32–6.04, while 2_100 (ϑ = 22.42) and 2_63 (ϑ = 73.83) are less feasible.

There are also three cubic structures, which contain the same building unit (2_109, 2_97 and 2_60), with 2_109 being by far the most feasible of the three (ϑ = 5.67). For these three structures, the [4⁶6⁴] units alternate with sodalite or beta cages in a chain along [100]. Structure 2_97 (ϑ = 16.99) falls within the extended range of oxide feasibility, whereas 2_60 (ϑ = 80.04) does not.

3.4. Supercage family

There are 11 structures which contain sodalite or LTA (alpha) cages linked by smaller prismatic units in such a way that it also generates much larger cages. All the structures have cubic or pseudo-cubic symmetry, as can be seen in the [100] view of 2_45 (Fig. 5e). Structure 2_74 has the framework of the mineral tschörtnerite (TSC) with both sodalite and alpha cages linked via D6R (Fig. 5f), thus defining the large TSC cage (Fig. 5g). The remaining structures will be discussed with respect to structural similarities and not by their chemical feasibility factor, ϑ.

Structures 2_35 (Fig. 5h) and 2_31 are composed of sodalite cages linked tetrahedrally via D6R and thus form a series together with the FAU structure. 2_35 and 2_31 are both feasible as oxide materials, with ϑ of 10.69 and 13.16, respectively. 2_45 (Fig. 5i) and 2_36 can similarly be imagined as belonging to a series with RHO, a structure formed by alpha cages linked octahedrally via D8R. Both have Pm $[\bar 3]$ m symmetry and 2_45 is relatively feasible (ϑ = 12.91). 2_24 (Fig. 5j) and 2_20 are related to the LTA structure, since they can be generated by linking sodalite cages and D4R. They also have the same supercages as 2_45 and 2_36 and similar ϑ of 13.28 and 16.11, respectively. Structures 2_27 (Fig. 7k) and 2_21 can also be considered part of a series with LTA, except in this case it is the alpha cages which are retained and the linkages between them expanded. The final pair, 2_39 (Fig. 5l) and 2_32, form a series derived from KFI, containing alpha cages which are connected via shared D6R and are replaced by stacks of two and three D6R.

3.5. SAS family

These structures are analogous to the AWW family as they contain stacks of large cages linked unidirectionally by eight-rings. Fig. 6(a) shows the [001] projection of structure 2_54, typical of all four tetragonal structures belonging to this family and having I4/mmm space-group symmetry [2_54, 2_57, 2_81 (SAS) and 2_95]. The basic building units may be thought of as smaller polyhedra arranged in parallel chains: in the case of 2_81 the basic units are D6R hexagonal prisms, which form a chain by sharing four-rings, 2_95 is a highly feasible (ϑ = 0.93) structure in which [4⁴5⁴] units are linked into chains via four-rings (Fig. 6b); in 2_57 an additional D4R is interposed between the alternating D6R and 2_54 is built analogously from chains of alternating D8R and D4R. Aside from SAS and 2_95, both 2_54 and 2_57 are also quite feasible as zeolites (ϑ = 3.18 and 5.51, respectively).

3.6. [4²5⁸] family

These structures have a small [4²5⁸] cage as the building unit (Fig. 6d). In four of the structures, these units are linked into chains through the four-rings which cap the cages. The structures are tetragonal with [4²5⁸] chains running along [001] and have large cages accessible through eight-rings. The projection of 2_91 along [001] is typical of this family (Fig. 6c). Structure 2_91 is the most feasible of these structures (ϑ = 0.95) and has [4²5⁸] cages linked through D4R, with a chain repeat motif of two cages and two D4R. In 2_114, another highly feasible structure with ϑ = 2.17, the cages are directly linked through a shared four-ring. Structures 2_92 and 2_115 are analogous to structures 2_91 and 2_114, respectively, but with only half the chain repeat distance. Both structures are far less feasible, as is a fifth structure, 2_116 (Figs. 6e and f), in which the [4²5⁸] units are linked into chains via pairs of T—O—T linkages (Fig. 6f). In the latter, the chains are interconnected so as to run in all three directions of the cubic lattice and the structure also contains sodalite cages, each of which shares its four-ring windows with [4²5⁸] units.

3.7. AST family

Structure 2_101 (Fig. 6g–i) is topologically identical to the known zeolite AST (AlPO-16).^33,34 The structure contains the characteristic [4⁶6¹⁰] cages (Fig. 6i), but may also be thought of in terms of D4R units connected through O—T—O bridges (Fig. 6h). In 2_73 the D4R connect through single oxygen bridges and, apart from containing sodalite cages, the structure also possesses large tetrahedral cages with 12-ring apertures. Structure 2_61 is tetragonal containing cages with oval-shaped ten-rings as their largest apertures. Topologically, 2_13 (Figs. 6j and l) is a variation of the AST structure in which those T atoms which do not form part of D4R are replaced by the [3⁴] tetrahedra of T sites, a structural feature not found in aluminosilicate zeolites, although present, for instance, in the zeotypic sulfide RWY.

3.8. D8R family

This family is formed by four structures which contain the double eight-ring (D8R) as a structural unit. Structure 2_47 has a cubic structure in which the building unit may be thought of as a D8R with four D4R attached to alternate four-ring faces (Fig. 7a). The units do not link directly to one another, but are arranged so as to define the large [4²⁴6⁸8¹⁸] (TSC) cages (Fig. 7b). Structures 2_19 and 2_17 form part of a homologous series of structures, together with the uninodal structure 1_11 (Foster et al., 2003), one of the nine simple uninodal tilings. The latter structure has a body-centered cubic framework based on chains of D8R and D4R, and 2_19 has the same structure, except that the D4R in 1_11 are replaced in 2_19 by pairs of face-sharing D4R (Fig. 7c) and in 2_17 by groups of three D4R. The more complex 2_34 structure also contains the D8R/D4R units, but with the addition of [4⁶6⁴] AWW cages forming large cages with 12-rings as the maximum aperture (Fig. 7d). Topologically, the tile which corresponds to this cage is the largest among this set of binodal frameworks, with 74 faces, 144 vertices and 216 edges. Structure 2_34 shares the space group Im $[\bar 3]$ m with both 2_19 and 2_17. Structure 2_47 is thermodynamically feasible (ϑ = 3.02), while 2_17 and 2_19 have ϑ = 13.96 and 13.39, respectively, despite having extremely low framework densities of 8.17 and 6.05T per 1000 Å³, respectively.

3.9. AFY family

Structure 2_50 is topologically identical to the known structural type AFY (AlPO-50). The secondary building unit of this family is a D4R, which in AFY form hexagonal layers (Fig. 7e) and are tilted with respect to the (001) plane. These layers then repeat through simple translation along c, most clearly seen in the (120) projection (Fig. 7f; van Koningsveld, 2004; Baelocher & McCusker, 2004 ). If, instead, the layers alternate in orientation by means of a mirror plane (i.e. ABA rather than AA), the hypothetical framework 2_51 is formed. Both have low ϑ values: 5.03 and 5.18 for 2_50 and 2_51, respectively, making 2_51 virtually as feasible as AFY.

3.10. D6R family

This family comprises seven structures (2_6, 2_30, 2_53, 2_75, 2_76, 2_77 and 2_82) which have in common D6R hexagonal prisms as building units. These structures are all cubic, space group Pn $[\bar 3]$ m, with the exception of 2_76 and 2_75, for which D6R (i.e. 6–6) may be strictly defined as a secondary building unit. The first five members of the group may be thought of in terms of chains running along [110] in which the D6R are linked by various combinations of rings. In the most feasible member of the family, 2_53 (ϑ = 5.11), the link unit includes D4R, giving rise to the characteristic motif shown in Fig. 7(g), where four D6R are connected to a single D4R. This structure also contains FAU supercages linked via the [4¹⁸8⁶12²] cages (Fig. 7h). Structure 2_82 is quite similar to 2_53, whereas in 2_77 the D6R chains are linked by units of three four-rings and in 2_30 a spiro-5 unit links the D6R into chains. Structure 2_6 also contains three-rings linked into [3⁴] tetrahedra which connect the D6R. Finally, structures 2_75 and 2_76 are the `odd ones' of the family since it is not possible to describe them using the D6R chain model. Structure 2_75 is very unusual as it contains both `regular' and flattened sodalite cages connected through six-rings (Fig. 7i). Structure 2_76 contains (differently) distorted beta cages as well as larger cages accessible through both approximately planar six-rings and highly curved eight-rings. Structures 2_75, 2_6 or 2_76 are not expected to be chemically feasible.

3.11. Three- and four-ring family

These eight structures are grouped together because they contain both three- and four-membered rings, although in other ways they are fairly different. Seven structures are cubic and five have framework densities lower than 14 T per 1000 Å³. Structure 2_99, the most feasible structure of this family with ϑ = 10.53, can be described as a network of corner-sharing three- and four-rings, part of which is the unit shown in Fig. 8(a). Three types of cages are found, one of which is the [3⁸8⁶] (truncated cube, Fig. 8b). The somewhat similar 2_62, which has ϑ = 10.97, also exhibits the truncated cube cage. Structure 2_68 has a low framework density of 13.08 T per 1000 Å³ and ϑ = 13.82. Structures 2_70 and 2_93 have similar framework densities to that of 2_68 (13.42 and 13.98, respectively) and ϑ = 14.33 and 28.25, making these three structures interesting candidates as zeotypes. Structure 2_93 contains [3⁴6⁴] cages, i.e. truncated tetrahedra (Fig. 8c), which link through shared three-rings to form a body-centred cubic structure. Structures 2_18, 2_28 and 2_5 have much lower framework densities (10.06, 11.69 and 7.28, respectively) than conventional zeolites, and are thus much less feasible as zeotype materials.

3.12. [3²4³] D3R family

The common feature is a trigonal prism (a [3²4³] unit) and we have assigned nine structures to this family. As in the previous family, many are of interest due to their low density, with the presence of small polyhedra being compensated by large supercages. While we believe that none is feasible in a traditional zeolite or AlPO composition, they may be of interest in several areas of chemistry, for instance if it were possible to form the D3R unit as a precursor. All the structures are cubic and have at least m $[\bar 3]$ m symmetry. Structure 2_43 (Figs. 8d–f) is the most feasible (ϑ = 11.62) and has D3R units attached to [3⁴6⁴] truncated tetrahedra to form tetrahedral units (Fig. 8e). `Truncated cube' cages are present, as are the large [4²⁴6⁸8¹⁸] cages shown in Fig. 8(f). In 2_64 the D3R are also attached to truncated cube cages, but the structure additionally contains alpha and [4²⁴6⁸8¹⁸] tschörtnerite (TSC) cages. Structure 2_23 has beta cages linked via D3R–four-ring–D3R bridging units and 2_26 also has the same unit of two D3R linked though a four-ring (as do 2_25 and 2_22), with alpha cages present. Structure 2_25 has a pore system connected through 12-ring apertures and contains, besides FAU supercages and LTA alpha cages, the large [4²⁴8⁶12⁸] cages found in the RWY structure. Structure 2_41 is similar to 2_43, as the D3R form an alternating network with truncated tetrahedra (as in Fig. 8e). Structure 2_22 is also of very low density (F_D = 9.70 T per 1000 Å³) and has the D3R connected so as to define D8R. Finally, 2_4 and 2_8 are among the least dense of all the binodal simple tile structures, with F_D of 5.39 and 6.48 T per 1000 Å³, respectively. The basic building unit of 2_8 is two D3R stacked with an intervening D4R (Fig. 8g). In 2_4 the intermediate unit is absent and D3R units join directly through a shared four-ring. In both cases, very open cavity systems are constructed by connection of these units (Fig. 8h).

3.13. Three-ring family

This family of eight structures is characterized by the presence of three-rings. Five structures contain pairs, or longer chains, of three-rings which share one T atom and therefore contain the spiro-5 unit (Baerlocher et al., 2001). Two of the structures also contain four-rings. As expected, several of the structures are of low density, but none would be expected to be realisable as a conventional zeolite. In 2_71, the most feasible with ϑ = 17.07, three-rings themselves form rings of six (Fig. 8i), with the structure also containing elongated cages having eight-rings as their largest pore. The basic unit of 2_69 is a pair of edge-sharing three-rings (or bridged four-ring, Fig. 8j). These larger units then connect to define a hexagonal channel system. Structure 2_65 also contains loops of six three-rings, virtually identical in structure to those in 2_71. However, the structure is much more open (F_D = 12.28, compared with 17.38 for 2_71), containing a three-dimensional network of 10- and 12-ring pores. Structure 2_44 is another very open structure (F_D = 10.36), with a three-dimensional network of corner-sharing three-rings defining the small [3⁴6⁴] cages shown in Fig. 8(k), as well as large cavities linked through 12-rings. Structure 2_12 has unusual chains built up from pairs of edge-sharing three-rings and has large cross-linked channels extending in two dimensions, delineated by puckered 14-membered rings (Fig. 8l). Structure 2_29 is an unusually complex cubic structure, with three- and four-rings linked together (Fig. 8m): pairs of edge-sharing three-rings are formed (there are no spiro-5 units) and these pairs are further connected by distorted four-rings. Uniquely for this family, in 2_105 the three-rings do not directly link into chains or pairs through the sharing of T atoms, but rather connect through oxygen bridges to define five-rings. Finally, 2_9 has H-shaped building units in which four-rings share edges with pairs of three-rings (Fig. 8n).

3.14. [3⁴] family

The common feature of this family is a [3⁴] unit, sometimes known as the `supertetrahedron' or `tetrahedron of tetrahedra'. This unit is unknown in zeolitic oxide materials, but is present in some sulfides, including the zeotypic RWY structure and the compound Na₂Si₂S₅. Structure 2_16 (Figs. 9a and b), one of the few structures containing seven-rings, is characterized by its [3⁸4²7⁸8⁴] cage (Fig. 9b). Each of the eight three-rings forms part of a [3⁴] unit, shared with three other cages. This structure is the most feasible of this family, with ϑ = 36.19. Similarly, 2_14 has only one type of `larger' cage, [3⁸4²6⁴8⁸], and the whole structure can be thought of in terms of the sodalite framework, but with one third of the T sites replaced by [3⁴] supertetrahedra. Structure 2_15 is also related to the sodalite structure, although now with half of the original T sites replaced by the [3⁴] units, creating [3¹²6⁶9⁸] cages. Structure 2_10 can be derived from the RHO zeolite structure by replacement of all T sites by [3⁴] tetrahedra. As a result, it possesses very large cages linked via double 16-membered rings (Fig. 9c). Finally, structure 2_7, being the least dense of this family (F_D = 8.60), has [3⁴6⁴] units (`truncated tetrahedra') linked via chains of four-rings and [3⁴] units (Fig. 9d). This very open cubic structure has 16-MR pores in all three dimensions.

3.15. Orphan structures

We show three selected structures out of the 12 which cannot be categorized in our `family' system.

Structure 2_96, a feasible zeolite structure (ϑ = 5.45), is unusual as it contains small [4⁵5²6²] cage units (Fig. 9e) interconnected through shared four-rings to form a three-dimensional network (Fig. 9f), thereby defining the [5¹²6²⁰] cage which also appears in structure 2_97.
Structure 2_37 (Figs. 9h–j): the basic building unit is the D4R, which links via four-rings to create double 12-membered rings (Fig. 9i), which are in turn linked into large [4³⁶8⁴12⁸] supercages with tetrahedral symmetry, with four puckered 12-rings and four 12-rings which are almost planar (Fig. 9j). This cubic structure is quite open with F_D = 12.58 T per 1000 Å³, but is of intermediate feasibility (ϑ = 18.50).
Structure 2_94 (Figs. 9k and l) contains [3⁴6⁴] truncated tetrahedra, distorted sodalite cages, and larger cages with three- and six-rings (Fig. 9l). The ideal symmetry of the structure is Fd $[\bar 3]$ m. However, in silica form it appears highly strained in this symmetry, preferring to minimize in space group C2, giving rise to its somewhat distorted appearance.

4. Conclusions

We have evaluated and characterized 109 hypothetical zeolite structures, of which 98 do not correspond to known zeotype frameworks. Among these are many promising candidates for zeolite synthesis. Some of the most feasible as conventional aluminosilicates or AlPOs are those in the ABC-6 family, composed principally of four- and six-rings, although from the point of view of porosity, the more likely structures will be at best small-pore zeolites, having no aperture larger than the eight-ring. Other promising candidates come from structures which similarly have features in common with known zeolites, such as those in the AWW and SAS families (Figs. 5 and 6), where cages stack through shared eight-rings. Again, four- and six-rings predominate, with the eight-ring being the limiting aperture in all cases, as it is for the more feasible structures in the [4²5⁶] family. At the other end of the scale, many very open structures also exist. These illustrate well the principle (Brunner & Meier, 1989) that less dense structures require a greater proportion of small (three- or four-membered) rings. Here, we can extend this to state that larger cavities also require the presence of much smaller cages. Hence, we find large-pore structures containing [3⁴] units (Fig. 9), double three-rings (Fig. 8) and three-rings, as well as pairs and chains of three- and four-rings. In terms of aluminosilicate and aluminophosphate zeolites, these structural units, particularly those containing three-rings, are by and large disfavoured due to the strain imposed on the TO₄ tetrahedra. In fact, it is apparent that feasibility decreases markedly as more three-rings are connected together with, for example, structures containing [3⁴] units having higher values than those containing only spiro-5 units. The most viable three-ring structures are those in which the three-rings are isolated from one another. The best example is 2_103 which contains the [3²5⁶] unit (Fig. 4g), reminiscent of the [3¹4³5³] units in the MEI structure. Structure 2_103 is the most feasible large-pore zeolite among our 109 structures. Similarly, although four-rings are found in the most feasible structures, agglomerations of these units, obtained by stacking prismatic units such as D4R and D6R, result in decreasing likelihood (although individual D4R and D6R are tolerated, unlike D3R).

Having discounted many of the more open structures as potential zeolites on account of the presence of these small units, we do not exclude the possibility that these topologies could be possible in other chemical compositions where the local coordination environments are less constrained. Indeed, if we could construct units such as the D3R or the supertetrahedron as precursor species, many open framework architectures could be synthesized.

Supporting information

Crystal structure: contains datablocks 2_10, 2_100, 2_101, 2_102, 2_103, 2_104, 2_105, 2_106, 2_107, 2_108, 2_109, 2_110, 2_111, 2_112, 2_113, 2_114, 2_115, 2_116, 2_117, 2_12, 2_13, 2_14, 2_15, 2_16, 2_17, 2_18, 2_19, 2_20, 2_21, 2_22, 2_23, 2_24, 2_25, 2_26, 2_27, 2_28, 2_29, 2_30, 2_31, 2_32, 2_33, 2_34, 2_35, 2_36, 2_37, 2_39, 2_4, 2_40, 2_41, 2_42, 2_43, 2_44, 2_45, 2_46, 2_47, 2_48, 2_5, 2_50, 2_51, 2_52, 2_53, 2_54, 2_55, 2_56, 2_57, 2_58, 2_59, 2_6, 2_60, 2_61, 2_62, 2_63, 2_64, 2_65, 2_67, 2_68, 2_69, 2_7, 2_70, 2_71, 2_73, 2_74, 2_75, 2_76, 2_77, 2_78, 2_79, 2_8, 2_80, 2_81, 2_82, 2_83, 2_84, 2_85, 2_86, 2_87, 2_88, 2_89, 2_9, 2_90, 2_91, 2_92, 2_93, 2_94, 2_95, 2_96, 2_97, 2_98, 2_99. DOI: 10.1107/S0108768105013340/bk5018sup1.cif

Supporting information file. DOI: 10.1107/S0108768105013340/bk5018sup2.pdf

Computing details top

Figures top

(2_10) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Im3m	V = ? Å³
a = 30.86100 Å	Z = ?
b = 30.86100 Å	? radiation, λ = ? Å
c = 30.86100 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Im3m	V = ? Å³
a = 30.86100 Å	Z = ?
b = 30.86100 Å	? radiation, λ = ? Å
c = 30.86100 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.38874	0.95049	0.23571
Si2	0.36402	0.88362	0.29377
O1	0.35917	0.93428	0.27725
O2	0.61873	0.00000	0.77745
O3	0.56100	0.06100	0.25000
O4	0.37707	0.91631	0.19606
O5	0.64572	0.14572	0.25000
O6	0.66600	0.12876	0.66600

(2_100) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, I4m2	V = ? Å³
a = 12.86907 Å	Z = ?
b = 12.86907 Å	? radiation, λ = ? Å
c = 7.62915 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, I4m2	V = ? Å³
a = 12.86907 Å	Z = ?
b = 12.86907 Å	? radiation, λ = ? Å
c = 7.62915 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.26843	0.37573	0.66505
Si2	0.38144	0.61856	0.00000
O1	0.65564	0.84436	0.25000
O2	0.34334	0.33321	0.81858
O3	0.69226	0.69226	0.50000
O4	0.27232	0.50000	0.62435
O5	0.35313	0.50000	0.98438

(2_101) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Fm3m	V = ? Å³
a = 13.45924 Å	Z = ?
b = 13.45924 Å	? radiation, λ = ? Å
c = 13.45924 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Fm3m	V = ? Å³
a = 13.45924 Å	Z = ?
b = 13.45924 Å	? radiation, λ = ? Å
c = 13.45924 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.25000	0.25000	0.25000
Si2	0.38558	0.11442	0.11442
O1	0.31793	0.18207	0.18207
O2	0.50000	0.13810	0.86190

(2_102) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 120°
?, R3m	V = ? Å³
a = 12.61409 Å	Z = ?
b = 12.61409 Å	? radiation, λ = ? Å
c = 16.64170 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 120°
?, R3m	V = ? Å³
a = 12.61409 Å	Z = ?
b = 12.61409 Å	? radiation, λ = ? Å
c = 16.64170 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.79305	0.20695	0.78819
Si2	0.58918	0.17835	0.05806
O1	0.79147	0.79147	0.50000
O2	0.53359	0.46641	0.12084
O3	0.76750	0.23250	0.69912
O4	0.52725	0.26363	0.07142

(2_103) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 120°
?, P6₃/mcm	V = ? Å³
a = 13.61516 Å	Z = ?
b = 13.61516 Å	? radiation, λ = ? Å
c = 13.98130 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 120°
?, P6₃/mcm	V = ? Å³
a = 13.61516 Å	Z = ?
b = 13.61516 Å	? radiation, λ = ? Å
c = 13.98130 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.46118	0.79085	0.75000
Si2	0.66830	0.53910	0.04416
O1	0.46854	0.14033	0.15828
O2	0.33648	0.78009	0.75000
O3	0.41556	0.58444	0.50000
O4	0.58519	0.79260	0.50000
O5	0.37254	0.37254	0.98395

(2_104) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 120°
?, P31m	V = ? Å³
a = 13.48100 Å	Z = ?
b = 13.48100 Å	? radiation, λ = ? Å
c = 6.51286 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 120°
?, P31m	V = ? Å³
a = 13.48100 Å	Z = ?
b = 13.48100 Å	? radiation, λ = ? Å
c = 6.51286 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.40708	0.81416	0.00000
Si2	0.53317	0.66109	0.59486
O1	0.46164	0.73082	0.00000
O2	0.39568	0.50494	0.17752
O3	0.57931	0.78966	0.50000
O4	0.40804	0.81608	0.50000
O5	0.37174	0.37174	0.47879

(2_105) top

Crystal data top

O₂Si	β = 86.07812°
M_r = ?	γ = 86.15317°
?, P1	V = ? Å³
a = 10.67472 Å	Z = ?
b = 16.87892 Å	? radiation, λ = ? Å
c = 16.90175 Å	× × mm
α = 67.80785°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 86.07812°
M_r = ?	γ = 86.15317°
?, P1	V = ? Å³
a = 10.67472 Å	Z = ?
b = 16.87892 Å	? radiation, λ = ? Å
c = 16.90175 Å	× × mm
α = 67.80785°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.41667	0.66667	0.16998
Si2	0.10528	0.30189	0.83346
Si3	0.76632	0.96691	0.50123
Si4	0.42089	0.20415	0.14625
Si5	0.08683	0.87066	0.81340
Si6	0.74985	0.54106	0.48475
Si7	0.41070	0.18903	0.69840
Si8	0.07270	0.85595	0.36965
Si9	0.73896	0.52154	0.02869
Si10	0.57957	0.38822	0.82629
Si11	0.24085	0.06294	0.49218
Si12	0.90226	0.72567	0.16157
Si13	0.58575	0.84767	0.84833
Si14	0.25528	0.50838	0.51358
Si15	0.91850	0.17686	0.18045
Si16	0.59702	0.86113	0.28038
Si17	0.26617	0.52668	0.95119
Si18	0.93592	0.19269	0.60669
Si19	0.37495	0.32383	0.75045
Si20	0.03391	0.99107	0.42082
Si21	0.69954	0.65305	0.08896
Si22	0.37142	0.78077	0.99420
Si23	0.04823	0.42430	0.66098
Si24	0.71273	0.09414	0.33007
Si25	0.40575	0.01848	0.22854
Si26	0.07567	0.68476	0.89746
Si27	0.74337	0.35173	0.55674
Si28	0.46565	0.36183	0.58207
Si29	0.12790	0.03051	0.25386
Si30	0.79447	0.69883	0.92022
Si31	0.43496	0.11315	0.33385
Si32	0.09614	0.78148	0.00173
Si33	0.77013	0.44028	0.66814
Si34	0.44541	0.61062	0.02919
Si35	0.14184	0.25923	0.69030
Si36	0.80411	0.92918	0.35612
Si37	0.63244	0.71702	0.24162
Si38	0.30682	0.38485	0.90275
Si39	0.97124	0.04770	0.56792
Si40	0.63287	0.26816	0.99883
Si41	0.29481	0.94697	0.66639
Si42	0.95665	0.61617	0.33763
Si43	0.60422	0.03156	0.74757
Si44	0.26510	0.69708	0.42484
Si45	0.93019	0.36204	0.07948
Si46	0.54189	0.68928	0.40802
Si47	0.21005	0.35107	0.06841
Si48	0.88156	0.02028	0.73264
Si49	0.57404	0.91959	0.65964
Si50	0.23384	0.59335	0.32897
Si51	0.90989	0.24917	0.99130
Si52	0.55436	0.43705	0.96277
Si53	0.20264	0.11484	0.62711
Si54	0.86813	0.78460	0.29320
O1	0.41059	0.58867	0.12925
O2	0.10728	0.22584	0.79277
O3	0.76617	0.89316	0.45848
O4	0.40038	0.19271	0.24700
O5	0.05858	0.85813	0.91382
O6	0.72730	0.52350	0.58671
O7	0.41652	0.26566	0.60282
O8	0.08432	0.93280	0.27438
O9	0.74685	0.60349	0.93701
O10	0.43756	0.10551	0.14921
O11	0.10648	0.77193	0.81651
O12	0.76859	0.44444	0.48190
O13	0.40507	0.76001	0.09504
O14	0.07870	0.39842	0.76168
O15	0.74428	0.06494	0.43132
O16	0.41156	0.22119	0.77915
O17	0.07011	0.88914	0.44975
O18	0.73584	0.55076	0.11281
O19	0.58354	0.46850	0.85935
O20	0.24142	0.14347	0.52514
O21	0.90137	0.80951	0.19142
O22	0.59744	0.84335	0.75214
O23	0.27290	0.51312	0.41387
O24	0.93593	0.17442	0.08383
O25	0.58232	0.78915	0.37783
O26	0.24676	0.44979	0.04520
O27	0.91551	0.12146	0.70402
O28	0.56403	0.94991	0.83004
O29	0.23114	0.60890	0.50329
O30	0.88999	0.27905	0.16225
O31	0.58412	0.29193	0.90266
O32	0.25141	0.96776	0.56892
O33	0.91968	0.63249	0.23997
O34	0.59576	0.81999	0.20660
O35	0.27584	0.48792	0.87311
O36	0.93428	0.15037	0.53305
O37	0.57093	0.66431	0.18736
O38	0.25462	0.32349	0.84718
O39	0.91882	0.98360	0.51538
O40	0.54546	0.23045	0.08568
O41	0.21143	0.90126	0.75364
O42	0.87183	0.57485	0.42461
O43	0.52268	0.12031	0.72160
O44	0.17913	0.78380	0.40127
O45	0.85425	0.45344	0.05240
O46	0.30166	0.26989	0.11850
O47	0.97033	0.93877	0.78484
O48	0.63161	0.60824	0.46041
O49	0.31163	0.61774	0.23921
O50	0.00477	0.25869	0.90973
O51	0.66680	0.92497	0.57795
O52	0.25808	0.17063	0.68764
O53	0.92125	0.84060	0.35318
O54	0.59656	0.49694	0.01328
O55	0.42842	0.38065	0.80673
O56	0.08755	0.05004	0.47620
O57	0.75235	0.70661	0.14844
O58	0.46736	0.82929	0.91667
O59	0.13900	0.47588	0.58058
O60	0.80381	0.14745	0.25015
O61	0.49212	0.93365	0.24025
O62	0.15526	0.59621	0.91163
O63	0.83621	0.26952	0.56499
O64	0.70984	0.78704	0.87867
O65	0.38215	0.44952	0.53919
O66	0.04529	0.11855	0.20966
O67	0.69252	0.41220	0.75813
O68	0.34884	0.09119	0.42039
O69	0.00842	0.75564	0.08837
O70	0.75078	0.87688	0.29192
O71	0.40262	0.55286	0.97403
O72	0.08833	0.20667	0.62453
O73	0.48496	0.36626	0.67522
O74	0.14502	0.03480	0.34746
O75	0.80856	0.69992	0.01529
O76	0.35579	0.69329	0.97732
O77	0.03491	0.33437	0.64638
O78	0.69760	0.00552	0.31288
O79	0.42594	0.02439	0.31990
O80	0.09965	0.69182	0.98788
O81	0.76055	0.35361	0.65008
O82	0.52646	0.67387	0.31973
O83	0.20056	0.33883	0.97773
O84	0.86596	0.00326	0.64450
O85	0.65919	0.36010	0.00409
O86	0.31222	0.04063	0.67185
O87	0.97729	0.71124	0.33957
O88	0.59447	0.01306	0.66116
O89	0.25857	0.68432	0.33560
O90	0.92144	0.34328	0.99324
O91	0.25463	0.32915	0.68876
O92	0.91678	0.99678	0.35553
O93	0.57908	0.66023	0.02833
O94	0.23236	0.81889	0.00145
O95	0.91218	0.46912	0.66284
O96	0.57716	0.13935	0.33466
O97	0.26022	0.02159	0.20705
O98	0.92912	0.69278	0.87545
O99	0.59808	0.35112	0.53539
O100	0.75525	0.71413	0.30048
O101	0.42724	0.38093	0.96586
O102	0.08766	0.04735	0.63288
O103	0.76664	0.22241	0.98998
O104	0.42816	0.90058	0.65815
O105	0.08927	0.56765	0.33657
O106	0.74636	0.02710	0.77664
O107	0.40698	0.69849	0.45196
O108	0.07238	0.35564	0.10992

(2_106) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 120°
?, P6₃/mmc	V = ? Å³
a = 12.40926 Å	Z = ?
b = 12.40926 Å	? radiation, λ = ? Å
c = 15.45706 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 120°
?, P6₃/mmc	V = ? Å³
a = 12.40926 Å	Z = ?
b = 12.40926 Å	? radiation, λ = ? Å
c = 15.45706 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.58664	0.91965	0.58300
Si2	0.25280	0.00153	0.25000
O1	0.54670	0.09341	0.40593
O2	0.00000	0.65919	0.50000
O3	0.66763	0.98899	0.66630
O4	0.43372	0.21686	0.42777
O5	0.10742	0.21483	0.75000
O6	0.86998	0.13002	0.75000

(2_107) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 120°
?, P6₃/mmc	V = ? Å³
a = 12.39718 Å	Z = ?
b = 12.39718 Å	? radiation, λ = ? Å
c = 10.32054 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 120°
?, P6₃/mmc	V = ? Å³
a = 12.39718 Å	Z = ?
b = 12.39718 Å	? radiation, λ = ? Å
c = 10.32054 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.91892	0.33206	0.25000
Si2	0.74656	0.00000	0.50000
O1	0.00964	0.67572	0.62471
O2	0.22417	0.77583	0.75000
O3	0.46229	0.92459	0.75000
O4	0.11811	0.23623	0.48402

(2_108) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 120°
?, R3m	V = ? Å³
a = 12.41855 Å	Z = ?
b = 12.41855 Å	? radiation, λ = ? Å
c = 30.85728 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 120°
?, R3m	V = ? Å³
a = 12.41855 Å	Z = ?
b = 12.41855 Å	? radiation, λ = ? Å
c = 30.85728 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.66610	0.58480	0.62520
Si2	0.66505	0.08082	0.45895
O1	0.54597	0.09193	0.04936
O2	0.78089	0.21911	0.03414
O3	0.64689	0.65035	0.58397
O4	0.65568	0.65568	0.00000
O5	0.77402	0.54803	0.20409
O6	0.67263	0.00596	0.16667
O7	0.53712	0.46288	0.20898

(2_109) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Pn3m	V = ? Å³
a = 17.25621 Å	Z = ?
b = 17.25621 Å	? radiation, λ = ? Å
c = 17.25621 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Pn3m	V = ? Å³
a = 17.25621 Å	Z = ?
b = 17.25621 Å	? radiation, λ = ? Å
c = 17.25621 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.07714	0.66300	0.45976
Si2	0.75612	0.50163	0.37322
O1	0.75000	0.43751	0.06249
O2	0.40699	0.88050	0.11950
O3	0.15429	0.65384	0.51213
O4	0.50000	0.00000	0.37170
O5	0.76675	0.92316	0.07684
O6	0.75495	0.07542	0.07542
O7	0.79849	0.00380	0.20151

(2_110) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 120°
?, R3m	V = ? Å³
a = 12.40595 Å	Z = ?
b = 12.40595 Å	? radiation, λ = ? Å
c = 23.19481 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 120°
?, R3m	V = ? Å³
a = 12.40595 Å	Z = ?
b = 12.40595 Å	? radiation, λ = ? Å
c = 23.19481 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.74807	0.74807	0.00000
Si2	0.74840	0.74694	0.22165
O1	0.78389	0.21611	0.34379
O2	0.68275	0.66882	0.27831
O3	0.77475	0.54949	0.11515
O4	0.59208	0.79604	0.44379
O5	0.67339	0.66667	0.16667

(2_111) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, P4₁32	V = ? Å³
a = 11.63239 Å	Z = ?
b = 11.63239 Å	? radiation, λ = ? Å
c = 11.63239 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, P4₁32	V = ? Å³
a = 11.63239 Å	Z = ?
b = 11.63239 Å	? radiation, λ = ? Å
c = 11.63239 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.87500	0.77252	0.97748
Si2	0.82750	0.17726	0.02147
O1	0.96211	0.83828	0.64201
O2	0.78258	0.87500	0.96742
O3	0.96601	0.21679	0.01311
O4	0.66422	0.91422	0.62500

(2_112) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, P2₁3	V = ? Å³
a = 13.70190 Å	Z = ?
b = 13.70190 Å	? radiation, λ = ? Å
c = 13.70190 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, P2₁3	V = ? Å³
a = 13.70190 Å	Z = ?
b = 13.70190 Å	? radiation, λ = ? Å
c = 13.70190 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.03770	0.06617	0.20272
Si2	0.20855	0.86840	0.91167
Si3	0.56616	0.79728	0.03769
Si4	0.29145	0.63160	0.58833
O1	0.00792	0.15493	0.12940
O2	0.06695	0.11157	0.30639
O3	0.95047	0.99260	0.22009
O4	0.19916	0.91536	0.80436
O5	0.30435	0.80084	0.91536
O6	0.11157	0.80639	0.93305
O7	0.65493	0.87059	0.00792
O8	0.49261	0.77991	0.95047

(2_113) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Fddd	V = ? Å³
a = 7.41702 Å	Z = ?
b = 13.54690 Å	? radiation, λ = ? Å
c = 23.66447 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Fddd	V = ? Å³
a = 7.41702 Å	Z = ?
b = 13.54690 Å	? radiation, λ = ? Å
c = 23.66447 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.69852	0.46253	0.68821
Si2	0.50000	0.50000	0.10086
O1	0.82481	0.50708	0.64016
O2	0.23194	0.34488	0.18906
O3	0.75000	0.99586	0.75000
O4	0.50000	0.50000	0.67290

(2_114) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, I4/mcm	V = ? Å³
a = 13.70551 Å	Z = ?
b = 13.70551 Å	? radiation, λ = ? Å
c = 14.12245 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, I4/mcm	V = ? Å³
a = 13.70551 Å	Z = ?
b = 13.70551 Å	? radiation, λ = ? Å
c = 14.12245 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.34870	0.55728	0.00000
Si2	0.40059	0.26151	0.80067
O1	0.55602	0.62433	0.50000
O2	0.41845	0.28297	0.91017
O3	0.50000	0.23133	0.75000
O4	0.64232	0.64232	0.75000
O5	0.67141	0.82859	0.21090

(2_115) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, P4/nbm	V = ? Å³
a = 13.41282 Å	Z = ?
b = 13.41282 Å	? radiation, λ = ? Å
c = 6.85666 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, P4/nbm	V = ? Å³
a = 13.41282 Å	Z = ?
b = 13.41282 Å	? radiation, λ = ? Å
c = 6.85666 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.11565	0.11565	0.00000
Si2	0.39392	0.25723	0.38273
O1	0.86655	0.81169	0.81976
O2	0.00000	0.86340	0.00000
O3	0.13976	0.36024	0.63353
O4	0.68727	0.68727	0.50000
O5	0.50000	0.26719	0.50000

(2_116) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, I432	V = ? Å³
a = 16.45100 Å	Z = ?
b = 16.45100 Å	? radiation, λ = ? Å
c = 16.45100 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, I432	V = ? Å³
a = 16.45100 Å	Z = ?
b = 16.45100 Å	? radiation, λ = ? Å
c = 16.45100 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.50661	0.37141	0.76034
Si2	0.56192	0.33398	0.93621
O1	0.08432	0.92366	0.23154
O2	0.71775	0.50000	0.28225
O3	0.51619	0.37425	0.85891
O4	0.50000	1.00000	0.19981
O5	0.25000	0.89845	0.60155
O6	0.11603	0.88397	0.50000

(2_117) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, P4₂/mnm	V = ? Å³
a = 7.18391 Å	Z = ?
b = 7.18391 Å	? radiation, λ = ? Å
c = 12.40787 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, P4₂/mnm	V = ? Å³
a = 7.18391 Å	Z = ?
b = 7.18391 Å	? radiation, λ = ? Å
c = 12.40787 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.84754	0.84754	0.62703
Si2	1.00000	0.50000	0.75000
O1	1.00000	1.00000	0.66022
O2	0.35109	0.09660	0.32664
O3	0.17145	0.17145	0.50000

(2_12) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, I4₁/amd	V = ? Å³
a = 15.17688 Å	Z = ?
b = 15.17688 Å	? radiation, λ = ? Å
c = 17.20330 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, I4₁/amd	V = ? Å³
a = 15.17688 Å	Z = ?
b = 15.17688 Å	? radiation, λ = ? Å
c = 17.20330 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.25000	0.68890	0.37500
Si2	0.27317	0.60058	0.52420
O1	0.28364	0.62715	0.30268
O2	0.66696	0.24969	0.84646
O3	0.24057	0.50000	0.20104
O4	0.37570	0.87570	0.75000

(2_13) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Fm3m	V = ? Å³
a = 17.45206 Å	Z = ?
b = 17.45206 Å	? radiation, λ = ? Å
c = 17.45206 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Fm3m	V = ? Å³
a = 17.45206 Å	Z = ?
b = 17.45206 Å	? radiation, λ = ? Å
c = 17.45206 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.30743	0.69257	0.80743
Si2	0.58812	0.91188	0.58812
O1	0.35628	0.75000	0.75000
O2	0.35947	0.64053	0.85947
O3	0.39359	0.89359	0.50000

(2_14) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, I4/mmm	V = ? Å³
a = 11.59288 Å	Z = ?
b = 11.59288 Å	? radiation, λ = ? Å
c = 12.95395 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, I4/mmm	V = ? Å³
a = 11.59288 Å	Z = ?
b = 11.59288 Å	? radiation, λ = ? Å
c = 12.95395 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.30982	0.50000	0.00000
Si2	0.37763	0.00000	0.67290
O1	0.38581	0.38581	0.00000
O2	0.26576	0.00000	0.39701
O3	0.61356	0.88644	0.25000
O4	0.50000	0.00000	0.39214

(2_15) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Pm3n	V = ? Å³
a = 13.63666 Å	Z = ?
b = 13.63666 Å	? radiation, λ = ? Å
c = 13.63666 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Pm3n	V = ? Å³
a = 13.63666 Å	Z = ?
b = 13.63666 Å	? radiation, λ = ? Å
c = 13.63666 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.75000	0.50000	0.00000
Si2	0.39663	0.67583	0.00000
O1	0.30753	0.60178	0.00000
O2	0.90363	0.40363	0.25000
O3	0.50000	0.61446	0.00000

(2_16) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, P4₂/mnm	V = ? Å³
a = 10.21713 Å	Z = ?
b = 10.21713 Å	? radiation, λ = ? Å
c = 16.39642 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, P4₂/mnm	V = ? Å³
a = 10.21713 Å	Z = ?
b = 10.21713 Å	? radiation, λ = ? Å
c = 16.39642 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.89261	0.89261	0.90445
Si2	0.36546	0.03321	0.18878
O1	0.24448	0.06219	0.13189
O2	0.12511	0.12511	0.00000
O3	1.00000	0.00000	0.88229
O4	0.50000	0.00000	0.13664
O5	0.40630	0.15530	0.24995

(2_17) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Im3m	V = ? Å³
a = 31.66657 Å	Z = ?
b = 31.66657 Å	? radiation, λ = ? Å
c = 31.66657 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Im3m	V = ? Å³
a = 31.66657 Å	Z = ?
b = 31.66657 Å	? radiation, λ = ? Å
c = 31.66657 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.45250	0.94938	0.61453
Si2	0.45334	0.94964	0.79440
O1	0.50000	0.06570	0.39671
O2	0.54852	0.00000	0.38400
O3	0.43841	0.93076	0.66085
O4	0.57924	0.06868	0.42076
O5	0.56769	0.06769	0.75000
O6	0.54400	0.00000	0.20923
O7	0.50000	0.06998	0.20292

(2_18) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Im3m	V = ? Å³
a = 18.13320 Å	Z = ?
b = 18.13320 Å	? radiation, λ = ? Å
c = 18.13320 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Im3m	V = ? Å³
a = 18.13320 Å	Z = ?
b = 18.13320 Å	? radiation, λ = ? Å
c = 18.13320 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.50000	0.25000	0.00000
Si2	0.58337	0.00000	0.88793
O1	0.50000	0.92281	0.29804
O2	0.50000	0.58584	0.00000
O3	0.57431	0.57431	0.88011

(2_19) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Im3m	V = ? Å³
a = 26.02111 Å	Z = ?
b = 26.02111 Å	? radiation, λ = ? Å
c = 26.02111 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Im3m	V = ? Å³
a = 26.02111 Å	Z = ?
b = 26.02111 Å	? radiation, λ = ? Å
c = 26.02111 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.44036	0.25000	0.05964
Si2	0.63954	0.55824	0.93847
O1	0.74599	0.92894	0.50000
O2	0.30476	0.08083	0.41868
O3	0.36062	0.44200	0.00000
O4	0.37007	0.50000	0.08145
O5	0.40524	0.40524	0.08371

(2_20) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Pm3m	V = ? Å³
a = 17.51913 Å	Z = ?
b = 17.51913 Å	? radiation, λ = ? Å
c = 17.51913 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Pm3m	V = ? Å³
a = 17.51913 Å	Z = ?
b = 17.51913 Å	? radiation, λ = ? Å
c = 17.51913 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.00000	0.41952	0.87393
Si2	0.00000	0.25418	0.87321
O1	0.00000	0.50000	0.82472
O2	0.00000	0.33779	0.83046
O3	0.07453	0.42034	0.92547
O4	0.80900	0.00000	0.19100
O5	0.92508	0.24464	0.92508

(2_21) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Fm3m	V = ? Å³
a = 31.52555 Å	Z = ?
b = 31.52555 Å	? radiation, λ = ? Å
c = 31.52555 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Fm3m	V = ? Å³
a = 31.52555 Å	Z = ?
b = 31.52555 Å	? radiation, λ = ? Å
c = 31.52555 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
O1	0.32895	0.23231	0.50000
O2	0.39083	0.30849	0.50000
O3	0.57053	0.79592	0.29592
O4	0.54577	0.78248	0.21752
O5	0.55988	0.85199	0.14801
O6	0.57413	0.92587	0.18239
Si1	0.45244	0.18276	0.74611
Si2	0.44998	0.11836	0.81176
O7	0.43246	0.14082	0.76800

(2_22) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Pm3m	V = ? Å³
a = 19.50871 Å	Z = ?
b = 19.50871 Å	? radiation, λ = ? Å
c = 19.50871 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Pm3m	V = ? Å³
a = 19.50871 Å	Z = ?
b = 19.50871 Å	? radiation, λ = ? Å
c = 19.50871 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.00000	0.42024	0.69219
Si2	0.92644	0.58051	0.17848
O1	0.00000	0.50000	0.67062
O2	0.62369	0.00000	0.37631
O3	0.93240	0.59740	0.26043
O4	0.00000	0.39806	0.85557
O5	0.08257	0.50000	0.82833
O6	0.13729	0.38376	0.86271

(2_23) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Fm3m	V = ? Å³
a = 32.82548 Å	Z = ?
b = 32.82548 Å	? radiation, λ = ? Å
c = 32.82548 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Fm3m	V = ? Å³
a = 32.82548 Å	Z = ?
b = 32.82548 Å	? radiation, λ = ? Å
c = 32.82548 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.71600	0.04463	0.21600
Si2	0.24965	0.88026	0.68540
O1	0.26339	0.92820	0.82038
O2	0.25000	0.75000	0.46121
O3	0.50000	0.79925	0.79925
O4	0.25080	0.64207	0.35793
O5	0.28337	0.63965	0.28337
O6	0.70552	0.12328	0.29448

(2_24) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Pm3m	V = ? Å³
a = 14.68960 Å	Z = ?
b = 14.68960 Å	? radiation, λ = ? Å
c = 14.68960 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Pm3m	V = ? Å³
a = 14.68960 Å	Z = ?
b = 14.68960 Å	? radiation, λ = ? Å
c = 14.68960 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.35047	0.50000	0.00000
Si2	0.34867	0.50000	0.80326
O1	0.29743	0.50000	0.09704
O2	0.41118	0.58882	0.00000
O3	0.41064	0.58936	0.79210
O4	0.50000	0.72763	0.27237

(2_25) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Fm3m	V = ? Å³
a = 30.18974 Å	Z = ?
b = 30.18974 Å	? radiation, λ = ? Å
c = 30.18974 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Fm3m	V = ? Å³
a = 30.18974 Å	Z = ?
b = 30.18974 Å	? radiation, λ = ? Å
c = 30.18974 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.32100	0.00000	0.25257
Si2	0.62230	0.95073	0.80686
O1	0.50000	0.19626	0.69626
O2	0.50000	0.22109	0.77891
O3	0.64979	0.95628	0.76031
O4	0.32060	0.89504	0.00000
O5	0.41840	0.08160	0.20089
O6	0.34555	0.06774	0.15445

(2_26) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Fm3m	V = ? Å³
a = 30.21510 Å	Z = ?
b = 30.21510 Å	? radiation, λ = ? Å
c = 30.21510 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Fm3m	V = ? Å³
a = 30.21510 Å	Z = ?
b = 30.21510 Å	? radiation, λ = ? Å
c = 30.21510 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.44796	0.71579	0.78421
Si2	0.44988	0.87702	0.69266
O1	0.27910	0.00000	0.72089
O2	0.56381	0.83607	0.72564
O3	0.42410	0.75000	0.75000
O4	0.58196	0.08196	0.29948
O5	0.55331	0.14234	0.35766
O6	0.50000	0.10706	0.29781

(2_27) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Fm3m	V = ? Å³
a = 27.54800 Å	Z = ?
b = 27.54800 Å	? radiation, λ = ? Å
c = 27.54800 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Fm3m	V = ? Å³
a = 27.54800 Å	Z = ?
b = 27.54800 Å	? radiation, λ = ? Å
c = 27.54800 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.28993	0.71007	0.44380
Si2	0.71620	0.13522	0.55678
O1	0.29809	0.70191	0.50000
O2	0.73276	0.34045	0.57626
O3	0.25000	0.75000	0.43396
O4	0.32823	0.82823	0.43395
O5	0.28027	0.87780	0.50000
O6	0.29299	0.91402	0.41402

(2_28) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Im3	V = ? Å³
a = 16.01550 Å	Z = ?
b = 16.01550 Å	? radiation, λ = ? Å
c = 16.01550 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Im3	V = ? Å³
a = 16.01550 Å	Z = ?
b = 16.01550 Å	? radiation, λ = ? Å
c = 16.01550 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.50000	0.08857	0.30971
Si2	0.50000	0.09888	0.13107
O1	0.50000	0.76050	0.00000
O2	0.58385	0.91469	0.63261
O3	0.50000	0.14343	0.22451
O4	0.50000	0.62059	0.00000

(2_29) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Fd3c	V = ? Å³
a = 29.91716 Å	Z = ?
b = 29.91716 Å	? radiation, λ = ? Å
c = 29.91716 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Fd3c	V = ? Å³
a = 29.91716 Å	Z = ?
b = 29.91716 Å	? radiation, λ = ? Å
c = 29.91716 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
O1	0.62500	0.25676	0.99324
O2	0.62500	0.20137	0.04863
Si1	0.55090	0.84378	0.25001
Si2	0.43284	0.91392	0.23297
O3	0.59268	0.87890	0.25568
O4	0.53409	0.82572	0.20198
O5	0.54858	0.80888	0.29155

(2_30) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Pn3m	V = ? Å³
a = 15.38789 Å	Z = ?
b = 15.38789 Å	? radiation, λ = ? Å
c = 15.38789 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Pn3m	V = ? Å³
a = 15.38789 Å	Z = ?
b = 15.38789 Å	? radiation, λ = ? Å
c = 15.38789 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.50000	0.00000	0.25000
Si2	0.32761	0.06039	0.19335
O1	0.50431	0.08822	0.30917
O2	0.19592	0.40383	0.40383
O3	0.25812	0.48038	0.25812
O4	0.35754	0.14246	0.25000

(2_31) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 120°
?, R3m	V = ? Å³
a = 26.30283 Å	Z = ?
b = 26.30283 Å	? radiation, λ = ? Å
c = 64.93137 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 120°
?, R3m	V = ? Å³
a = 26.30283 Å	Z = ?
b = 26.30283 Å	? radiation, λ = ? Å
c = 64.93137 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.19350	0.03950	0.35480
Si2	0.11888	−0.00072	0.43381
Si3	0.88356	0.00226	0.31464
Si4	0.80623	0.96368	0.39493
Si5	0.29527	0.90252	0.32623
Si6	0.11837	0.00046	0.52173
Si7	0.64799	0.88190	0.28469
Si8	0.56778	0.84197	0.36792
O1	0.21098	0.60549	0.23572
O2	0.44499	0.72249	0.35244
O3	0.49145	0.65757	0.28995
O4	0.11375	0.55687	0.30991
O5	0.38986	0.61014	0.36039
O6	0.49902	0.67314	0.25008
O7	0.28199	0.71801	0.23551
O8	0.46192	0.65382	0.32858
O9	0.52505	0.76252	0.27566
O10	0.24491	0.02580	0.34720
O11	0.14364	0.99236	0.45636
O12	0.83201	0.99641	0.29874
O13	0.73764	0.94886	0.39638
O14	0.89713	0.94856	0.48092
O15	0.67505	0.83753	0.38802
O16	0.74518	0.81112	0.32232
O17	0.94130	0.05870	0.47545
O18	0.71119	0.79420	0.35906
O19	0.76915	0.88457	0.29208
O20	0.03677	0.33333	0.33333
O21	0.84900	0.84900	0.50000
O22	0.71397	0.94131	0.28429

(2_32) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Im3m	V = ? Å³
a = 24.92704 Å	Z = ?
b = 24.92704 Å	? radiation, λ = ? Å
c = 24.92704 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Im3m	V = ? Å³
a = 24.92704 Å	Z = ?
b = 24.92704 Å	? radiation, λ = ? Å
c = 24.92704 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.26088	0.65065	0.56079
Si2	0.62921	0.28229	0.19484
O1	0.73721	0.40129	0.40129
O2	0.68477	0.31522	0.43064
O3	0.70889	0.19003	0.07205
O4	0.74439	0.36974	0.50000
O5	0.33085	0.66915	0.80035
O6	0.35478	0.75998	0.75998
O7	0.75000	0.36262	0.86262

(2_33) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 120°
?, R3m	V = ? Å³
a = 13.17414 Å	Z = ?
b = 13.17414 Å	? radiation, λ = ? Å
c = 32.35697 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 120°
?, R3m	V = ? Å³
a = 13.17414 Å	Z = ?
b = 13.17414 Å	? radiation, λ = ? Å
c = 32.35697 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
O1	0.55357	0.44643	0.87775
O2	0.78600	0.89300	0.54223
O3	0.78162	0.89081	0.36304
O4	0.54926	0.09852	0.69147
O5	0.69700	0.69700	0.50000
O6	0.65873	0.00000	0.00000
Si1	0.57067	0.66699	0.12306
Si2	0.57312	0.90694	0.29992
O7	0.63160	0.67151	0.07896

(2_34) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Im3m	V = ? Å³
a = 25.91834 Å	Z = ?
b = 25.91834 Å	? radiation, λ = ? Å
c = 25.91834 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Im3m	V = ? Å³
a = 25.91834 Å	Z = ?
b = 25.91834 Å	? radiation, λ = ? Å
c = 25.91834 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.71786	0.63147	0.94078
Si2	0.36972	0.94221	0.55395
O1	0.68381	0.58161	0.94681
O2	0.74308	0.63896	0.00000
O3	0.68351	0.68351	0.92787
O4	0.75000	0.61077	0.88923
O5	0.41157	0.91149	0.58843
O6	0.36336	0.91205	0.50000
O7	0.38964	0.00000	0.54415

(2_35) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Fd3m	V = ? Å³
a = 30.84125 Å	Z = ?
b = 30.84125 Å	? radiation, λ = ? Å
c = 30.84125 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Fd3m	V = ? Å³
a = 30.84125 Å	Z = ?
b = 30.84125 Å	? radiation, λ = ? Å
c = 30.84125 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.44570	0.30430	0.62500
Si2	0.50102	0.57071	0.35681
O1	0.34673	0.44414	0.65327
O2	0.48903	0.31106	0.59565
O3	0.74218	0.14677	0.35323
O4	0.70427	0.20427	0.40198
O5	0.28746	0.71254	0.38092

(2_36) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Pm3m	V = ? Å³
a = 19.83415 Å	Z = ?
b = 19.83415 Å	? radiation, λ = ? Å
c = 19.83415 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Pm3m	V = ? Å³
a = 19.83415 Å	Z = ?
b = 19.83415 Å	? radiation, λ = ? Å
c = 19.83415 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.92789	0.57138	0.32779
Si2	0.77364	0.57048	0.32817
O1	0.07089	0.50000	0.72246
O2	0.07067	0.34248	0.65752
O3	0.00000	0.44380	0.63550
O4	0.85165	0.56315	0.34868
O5	0.25908	0.50000	0.64883
O6	0.26037	0.36979	0.63021
O7	0.24859	0.41717	0.75141

(2_37) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Pn3m	V = ? Å³
a = 19.68871 Å	Z = ?
b = 19.68871 Å	? radiation, λ = ? Å
c = 19.68871 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Pn3m	V = ? Å³
a = 19.68871 Å	Z = ?
b = 19.68871 Å	? radiation, λ = ? Å
c = 19.68871 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.63635	0.02830	0.74494
Si2	0.56191	0.95545	0.85173
O1	0.59280	0.97631	0.70117
O2	0.39627	0.89627	0.75000
O3	0.62690	0.99632	0.82045
O4	0.78677	0.46701	0.78677
O5	0.50000	0.00000	0.88108
O6	0.90523	0.58734	0.58734

(2_39) top

Crystal data top

O₂Si	β = 89.95583°
M_r = ?	γ = 90.07754°
?, P1	V = ? Å³
a = 21.59403 Å	Z = ?
b = 21.62598 Å	? radiation, λ = ? Å
c = 21.63699 Å	× × mm
α = 90.12618°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 89.95583°
M_r = ?	γ = 90.07754°
?, P1	V = ? Å³
a = 21.59403 Å	Z = ?
b = 21.62598 Å	? radiation, λ = ? Å
c = 21.63699 Å	× × mm
α = 90.12618°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
O1	0.84764	0.28457	0.00006
Si1	0.25000	0.15094	0.65094
Si2	0.74746	0.67513	0.17172
Si3	0.25179	0.65994	0.84291
Si4	0.75045	0.15465	0.35009
Si5	0.24128	0.36273	0.14901
Si6	0.75182	0.85384	0.64886
Si7	0.24818	0.83198	0.32722
Si8	0.74846	0.35427	0.85005
Si9	0.35831	0.75804	0.15001
Si10	0.85042	0.25270	0.65041
Si11	0.84913	0.65422	0.75331
Si12	0.35322	0.14882	0.25359
Si13	0.64482	0.75354	0.84708
Si14	0.16922	0.25027	0.32776
Si15	0.35615	0.85675	0.74885
Si16	0.84385	0.34325	0.25161
Si17	0.14581	0.75134	0.65522
Si18	0.64306	0.25679	0.14641
Si19	0.64761	0.15340	0.74883
Si20	0.13896	0.65254	0.25339
Si21	0.85816	0.74885	0.34913
Si22	0.34931	0.25674	0.84951
Si23	0.14719	0.35271	0.74768
Si24	0.63974	0.85553	0.24619
Si25	0.24790	0.35606	0.84795
Si26	0.74979	0.83256	0.32760
Si27	0.24954	0.84840	0.65912
Si28	0.74598	0.35405	0.14835
Si29	0.25630	0.14468	0.34978
Si30	0.74571	0.65332	0.85051
Si31	0.24887	0.67564	0.17192
Si32	0.74927	0.15268	0.64945
Si33	0.13879	0.74955	0.34903
Si34	0.64738	0.25422	0.84916
Si35	0.64864	0.85297	0.74616
Si36	0.14448	0.35859	0.24532
Si37	0.85282	0.75352	0.65229
Si38	0.32823	0.25700	0.17103
Si39	0.14239	0.64742	0.75173
Si40	0.65574	0.16132	0.25168
Si41	0.35110	0.75415	0.84364
Si42	0.85200	0.25005	0.35302
Si43	0.85013	0.35359	0.75044
Si44	0.35820	0.85497	0.24576
Si45	0.63894	0.75866	0.15015
Si46	0.14840	0.25030	0.64941
Si47	0.35053	0.15415	0.75139
Si48	0.85738	0.65196	0.25315
Si49	0.32543	0.22562	0.56954
Si50	0.82231	0.73613	0.07439
Si51	0.17711	0.72826	0.93179
Si52	0.67194	0.22894	0.42891
Si53	0.17030	0.28163	0.06832
Si54	0.67721	0.77990	0.56594
Si55	0.32199	0.77314	0.42624
Si56	0.82443	0.27871	0.92997
Si57	0.42825	0.67523	0.22741
Si58	0.92921	0.17558	0.72572
Si59	0.77667	0.57418	0.67371
Si60	0.27956	0.07427	0.17025
Si61	0.56817	0.67696	0.76840
Si62	0.07396	0.17142	0.26750
Si63	0.27890	0.93502	0.82723
Si64	0.77282	0.43060	0.32746
Si65	0.06946	0.82969	0.73198
Si66	0.56480	0.33543	0.22136
Si67	0.72117	0.07340	0.82638
Si68	0.21669	0.57237	0.32824
Si69	0.92857	0.83256	0.27309
Si70	0.42838	0.33294	0.77312
Si71	0.22101	0.43115	0.66813
Si72	0.71771	0.93665	0.17227
Si73	0.06888	0.27850	0.82650
Si74	0.56887	0.77984	0.33021
Si75	0.42914	0.78208	0.66512
Si76	0.92718	0.27374	0.17307
Si77	0.56894	0.22856	0.67150
Si78	0.06891	0.72752	0.16836
Si79	0.92752	0.72817	0.83341
Si80	0.43158	0.23021	0.32688
Si81	0.71784	0.83028	0.92912
Si82	0.22828	0.32799	0.42459
Si83	0.17370	0.92863	0.26517
Si84	0.67266	0.43377	0.77412
Si85	0.28099	0.83028	0.06749
Si86	0.77666	0.33011	0.57024
Si87	0.32584	0.57571	0.76765
Si88	0.82512	0.07108	0.27400
Si89	0.21786	0.67654	0.57035
Si90	0.71955	0.17825	0.06927
Si91	0.32247	0.43819	0.22375
Si92	0.82617	0.93323	0.72661
Si93	0.78020	0.67481	0.43053
Si94	0.27710	0.18048	0.93283
Si95	0.17397	0.07246	0.72833
Si96	0.67241	0.57796	0.23231
Si97	0.17253	0.28125	0.92931
Si98	0.67508	0.77110	0.42485
Si99	0.32194	0.77828	0.56817
Si100	0.82349	0.27866	0.06981
Si101	0.32760	0.22556	0.43050
Si102	0.82048	0.72732	0.93335
Si103	0.17493	0.73424	0.07280
Si104	0.67339	0.22827	0.56943
Si105	0.06874	0.83250	0.27202
Si106	0.56868	0.33135	0.77366
Si107	0.72094	0.93302	0.82573
Si108	0.21783	0.43313	0.32883
Si109	0.92939	0.83012	0.73099
Si110	0.42285	0.33617	0.23169
Si111	0.21616	0.57147	0.67075
Si112	0.72374	0.07565	0.17381
Si113	0.42740	0.67536	0.76644
Si114	0.93224	0.17347	0.27505
Si115	0.77665	0.43372	0.67304
Si116	0.28030	0.93488	0.17053
Si117	0.56838	0.67521	0.22628
Si118	0.06941	0.17429	0.72610
Si119	0.27714	0.07504	0.83086
Si120	0.77922	0.57072	0.32686
Si121	0.42876	0.22874	0.67266
Si122	0.92831	0.72780	0.16925
Si123	0.06854	0.72576	0.83247
Si124	0.57169	0.23499	0.32817
Si125	0.92883	0.27835	0.82776
Si126	0.42830	0.78034	0.33096
Si127	0.57049	0.77884	0.66608
Si128	0.06617	0.27745	0.17188
Si129	0.77982	0.67677	0.57021
Si130	0.26959	0.17913	0.07414
Si131	0.32347	0.57896	0.23378
Si132	0.82506	0.07324	0.72538
Si133	0.21646	0.67711	0.43099
Si134	0.72104	0.17681	0.92945
Si135	0.17332	0.93249	0.73034
Si136	0.67071	0.43662	0.22285
Si137	0.27804	0.82883	0.92870
Si138	0.77859	0.33096	0.42989
Si139	0.17472	0.06952	0.27513
Si140	0.67136	0.57385	0.77290
Si141	0.71711	0.83237	0.06873
Si142	0.22058	0.32623	0.56588
Si143	0.32376	0.43461	0.77048
Si144	0.82463	0.93012	0.26724
O2	0.28243	0.16434	0.58450
O3	0.78162	0.68089	0.10518
O4	0.22641	0.67409	0.91221
O5	0.70119	0.16225	0.40658
O6	0.21785	0.33982	0.08156
O7	0.72015	0.84080	0.58214
O8	0.28153	0.82769	0.39430
O9	0.78072	0.33973	0.91623
O10	0.41042	0.70477	0.15953
O11	0.91637	0.21975	0.66492
O12	0.83611	0.58824	0.71956
O13	0.34619	0.09598	0.20057
O14	0.57907	0.72129	0.82969
O15	0.10375	0.21332	0.32265
O16	0.33703	0.92311	0.77890
O17	0.83414	0.40695	0.28979
O18	0.08125	0.78666	0.67001
O19	0.57908	0.29448	0.15852
O20	0.66083	0.08741	0.78187
O21	0.16092	0.58501	0.27775
O22	0.91106	0.80188	0.34073
O23	0.41490	0.29032	0.83476
O24	0.16040	0.41762	0.71254
O25	0.66125	0.92310	0.22178
O26	0.08122	0.33839	0.78087
O27	0.58756	0.84727	0.29985
O28	0.41350	0.84807	0.70052
O29	0.91149	0.33029	0.22138
O30	0.58197	0.16758	0.71524
O31	0.08694	0.66030	0.19961
O32	0.91417	0.66767	0.78866
O33	0.42032	0.17320	0.27736
O34	0.65700	0.78677	0.91338
O35	0.17402	0.28556	0.39402
O36	0.21372	0.89828	0.32091
O37	0.71561	0.42030	0.83574
O38	0.33732	0.78104	0.08191
O39	0.83700	0.28565	0.58437
O40	0.29542	0.59973	0.83282
O41	0.77683	0.08728	0.33041
O42	0.15832	0.72071	0.58785
O43	0.65921	0.22381	0.08086
O44	0.29233	0.41740	0.15691
O45	0.78356	0.91997	0.66476
O46	0.83633	0.72466	0.41668
O47	0.33672	0.22504	0.91625
O48	0.21753	0.08519	0.66698
O49	0.71274	0.60862	0.17671
O50	0.21598	0.34231	0.91455
O51	0.71576	0.82638	0.39419
O52	0.28265	0.83817	0.59270
O53	0.77946	0.33978	0.08268
O54	0.27978	0.16762	0.41722
O55	0.77710	0.66666	0.91729
O56	0.21503	0.67966	0.10515
O57	0.71706	0.16725	0.58319
O58	0.08659	0.80279	0.33987
O59	0.58163	0.28766	0.83475
O60	0.66168	0.91910	0.77957
O61	0.15131	0.41129	0.29852
O62	0.91849	0.78579	0.66971
O63	0.39358	0.29413	0.17641
O64	0.15333	0.58361	0.71293
O65	0.66947	0.09278	0.22410
O66	0.40737	0.70538	0.83341
O67	0.91835	0.22101	0.33302
O68	0.83728	0.41951	0.71708
O69	0.33597	0.92230	0.22115
O70	0.58609	0.70558	0.15858
O71	0.08281	0.21687	0.66441
O72	0.33760	0.08911	0.78641
O73	0.83560	0.58421	0.27721
O74	0.41637	0.16869	0.71801
O75	0.90965	0.66030	0.19961
O76	0.07822	0.66489	0.78699
O77	0.59503	0.17127	0.29455
O78	0.91586	0.33908	0.78367
O79	0.41034	0.84748	0.29949
O80	0.58363	0.83938	0.71078
O81	0.07756	0.33445	0.22130
O82	0.84091	0.71981	0.58615
O83	0.32384	0.22158	0.10481
O84	0.28360	0.60946	0.17808
O85	0.78163	0.08649	0.66401
O86	0.16026	0.72666	0.41708
O87	0.66072	0.22131	0.91522
O88	0.21771	0.91538	0.67103
O89	0.71298	0.42007	0.16168
O90	0.33368	0.77975	0.91205
O91	0.84497	0.29869	0.41023
O92	0.20525	0.08998	0.34191
O93	0.71378	0.58722	0.83485
O94	0.66080	0.78270	0.08258
O95	0.16068	0.28216	0.58268
O96	0.28021	0.42199	0.83190
O97	0.78452	0.89907	0.32285
O98	0.19693	0.19857	0.66517
O99	0.69949	0.73023	0.18282
O100	0.28968	0.71953	0.81781
O101	0.81036	0.19214	0.36885
O102	0.80554	0.80738	0.66401
O103	0.27163	0.30322	0.18150
O104	0.20017	0.77670	0.31651
O105	0.69566	0.30664	0.83400
O106	0.38172	0.81839	0.18596
O107	0.83448	0.30568	0.69779
O108	0.79973	0.66986	0.80449
O109	0.31738	0.12444	0.31334
O110	0.66218	0.80598	0.79986
O111	0.17851	0.29847	0.27272
O112	0.29776	0.83078	0.71190
O113	0.79961	0.34004	0.19477
O114	0.15989	0.69762	0.70208
O115	0.64895	0.20113	0.19206
O116	0.19993	0.68576	0.22639
O117	0.69585	0.16843	0.69636
O118	0.33419	0.20277	0.80306
O119	0.88087	0.68845	0.31299
O120	0.19414	0.34010	0.80167
O121	0.70102	0.82294	0.27297
O122	0.61611	0.81883	0.18649
O123	0.16385	0.30390	0.69626
O124	0.36926	0.81418	0.80647
O125	0.82406	0.28631	0.29469
O126	0.66247	0.20091	0.80195
O127	0.11543	0.68908	0.31326
O128	0.83513	0.70165	0.70007
O129	0.31911	0.20885	0.22615
O130	0.22577	0.20398	0.31714
O131	0.69222	0.69989	0.83455
O132	0.80218	0.33943	0.80327
O133	0.29751	0.82158	0.27320
O134	0.29669	0.73114	0.18230
O135	0.80273	0.19965	0.66504
O136	0.19033	0.65169	0.80582
O137	0.71571	0.18360	0.29053
O138	0.19593	0.80128	0.67171
O139	0.69431	0.30530	0.16531
O140	0.18045	0.38315	0.18571
O141	0.69821	0.83678	0.69525
O142	0.79774	0.77741	0.31639
O143	0.30091	0.30849	0.83303
O144	0.30319	0.16714	0.69783
O145	0.79618	0.68469	0.22642
O146	0.28329	0.28698	0.57622
O147	0.78353	0.79970	0.07746
O148	0.21145	0.79453	0.92452
O149	0.72362	0.28175	0.42030
O150	0.71797	0.71828	0.57718
O151	0.20524	0.21652	0.07657
O152	0.28329	0.70938	0.42294
O153	0.78334	0.21708	0.91971
O154	0.41812	0.72711	0.27987
O155	0.91880	0.21649	0.78723
O156	0.71362	0.58426	0.71234
O157	0.22546	0.08016	0.22138
O158	0.58068	0.71707	0.70669
O159	0.07597	0.21118	0.20449
O160	0.21389	0.92581	0.79228
O161	0.71194	0.42495	0.28420
O162	0.08034	0.78750	0.79241
O163	0.57750	0.29277	0.28127
O164	0.28362	0.58065	0.29667
O165	0.78348	0.08378	0.78650
O166	0.41830	0.29106	0.71225
O167	0.91848	0.78058	0.22077
O168	0.28314	0.42203	0.70890
O169	0.78419	0.92813	0.20475
O170	0.57851	0.72713	0.27860
O171	0.07918	0.21616	0.78698
O172	0.41737	0.72582	0.71254
O173	0.92261	0.20903	0.21021
O174	0.57923	0.29017	0.71235
O175	0.07894	0.78057	0.21966
O176	0.91724	0.78982	0.79267
O177	0.42085	0.29655	0.29478
O178	0.29277	0.29075	0.42215
O179	0.77995	0.78911	0.92214
O180	0.71457	0.42330	0.71323
O181	0.21338	0.92646	0.20218
O182	0.21432	0.79763	0.07531
O183	0.71422	0.29004	0.57987
O184	0.27614	0.58391	0.71302
O185	0.79032	0.07950	0.20827
O186	0.28106	0.71626	0.57747
O187	0.78191	0.21770	0.07911
O188	0.27177	0.42769	0.27750
O189	0.78408	0.92292	0.78728
O190	0.71375	0.70740	0.42169
O191	0.21426	0.21959	0.92248
O192	0.21501	0.08363	0.78996
O193	0.71257	0.57989	0.29498
O194	0.38503	0.23149	0.61305
O195	0.88671	0.74486	0.11050
O196	0.11450	0.72760	0.89103
O197	0.61229	0.24839	0.38895
O198	0.11190	0.28250	0.11385
O199	0.61449	0.77584	0.60611
O200	0.88533	0.27507	0.88771
O201	0.38684	0.76468	0.39052
O202	0.38686	0.61624	0.24460
O203	0.88557	0.11585	0.72909
O204	0.77431	0.61681	0.61322
O205	0.26143	0.11535	0.11138
O206	0.11341	0.10864	0.25894
O207	0.61096	0.61649	0.76739
O208	0.27901	0.88778	0.88409
O209	0.76272	0.39083	0.38909
O210	0.11294	0.88963	0.73578
O211	0.60747	0.39675	0.22646
O212	0.72418	0.11600	0.88705
O213	0.21240	0.61864	0.38580
O214	0.88749	0.89184	0.25656
O215	0.38518	0.39302	0.76823
O216	0.71379	0.89123	0.11370
O217	0.22425	0.38827	0.60726
O218	0.11284	0.27585	0.88591
O219	0.61057	0.76255	0.38887
O220	0.38643	0.77158	0.60495
O221	0.88280	0.27259	0.11379
O222	0.11038	0.74359	0.10897
O223	0.61233	0.23190	0.61145
O224	0.88333	0.73109	0.89331
O225	0.38619	0.22445	0.38512
O226	0.72303	0.89024	0.88610
O227	0.23633	0.39191	0.38751
O228	0.11015	0.89147	0.25488
O229	0.61219	0.39116	0.76999
O230	0.28454	0.88886	0.11274
O231	0.77340	0.39106	0.61242
O232	0.38673	0.61506	0.75061
O233	0.88645	0.11418	0.27521
O234	0.22127	0.61521	0.61131
O235	0.72339	0.11971	0.11434
O236	0.88641	0.89043	0.73210
O237	0.38359	0.39896	0.24026
O238	0.27369	0.11827	0.89157
O239	0.78373	0.61576	0.38569
O240	0.11304	0.11465	0.73130
O241	0.60949	0.61598	0.24293
O242	0.35083	0.21772	0.50028
O243	0.83908	0.71869	0.00437
O244	0.15923	0.71524	0.00273
O245	0.65051	0.22224	0.49932
O246	0.14710	0.28931	0.99852
O247	0.65848	0.78839	0.49496
O248	0.33660	0.79134	0.49670
O249	0.49825	0.65190	0.22365
O250	−0.00092	0.15117	0.72056
O251	0.78318	0.50400	0.65069
O252	0.28829	0.00450	0.14664
O253	0.49793	0.65365	0.77124
O254	0.00337	0.15262	0.28376
O255	0.28492	0.00452	0.85307
O256	0.78641	0.50043	0.34861
O257	−0.00044	0.85381	0.72810
O258	0.49330	0.35513	0.21585
O259	0.71447	0.00316	0.84881
O260	0.20878	0.50286	0.35250
O261	0.99874	0.85583	0.27576
O262	0.49879	0.35572	0.77859
O263	0.21407	0.50156	0.64601
O264	0.70984	0.00667	0.14965
O265	−0.00095	0.28408	0.85099
O266	0.49869	0.78395	0.35364
O267	0.50004	0.78441	0.64278
O268	0.99636	0.28444	0.14805
O269	0.49867	0.22323	0.64836
O270	0.99847	0.72377	0.14583
O271	0.99812	0.72281	0.85674
O272	0.50163	0.22435	0.35013
O273	0.70887	0.85462	0.99867
O274	0.21081	0.34495	0.49484
O275	0.15580	0.99842	0.28257
O276	0.64866	0.50364	0.77858
O277	0.29050	0.85311	0.99778
O278	0.78385	0.35302	0.50027
O279	0.34597	0.50504	0.77542
O280	0.84378	−0.00007	0.28472
O281	0.20754	0.65406	0.50054
O282	0.71420	0.15373	−0.00047
O283	0.34153	0.50924	0.21614
O284	0.84904	0.00338	0.72087
O285	0.78858	0.65254	0.50058
O286	0.28700	0.16195	0.00393
O287	0.15056	0.00244	0.72221
O288	0.65341	0.50822	0.21502

(2_4) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Im3m	V = ? Å³
a = 24.55503 Å	Z = ?
b = 24.55503 Å	? radiation, λ = ? Å
c = 24.55503 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Im3m	V = ? Å³
a = 24.55503 Å	Z = ?
b = 24.55503 Å	? radiation, λ = ? Å
c = 24.55503 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.65344	0.43378	0.00000
Si2	0.55848	0.75000	0.94152
O1	0.30921	0.58942	0.94614
O2	0.64285	0.50000	0.00000
O3	0.59531	0.40469	0.00000
O4	0.72233	0.50000	0.93400

(2_40) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 120°
?, R3m	V = ? Å³
a = 13.20840 Å	Z = ?
b = 13.20840 Å	? radiation, λ = ? Å
c = 23.80341 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 120°
?, R3m	V = ? Å³
a = 13.20840 Å	Z = ?
b = 13.20840 Å	? radiation, λ = ? Å
c = 23.80341 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.76108	−0.00076	0.87847
Si2	0.76713	0.76713	0.00000
O1	0.78855	0.21145	0.46472
O2	0.54217	0.77109	0.79541
O3	0.70141	0.98885	0.94067
O4	0.67775	0.01108	0.16667
O5	0.55990	0.11979	0.32304

(2_41) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Im3m	V = ? Å³
a = 25.21274 Å	Z = ?
b = 25.21274 Å	? radiation, λ = ? Å
c = 25.21274 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Im3m	V = ? Å³
a = 25.21274 Å	Z = ?
b = 25.21274 Å	? radiation, λ = ? Å
c = 25.21274 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.71362	0.05940	0.37059
Si2	0.35983	0.00000	0.56099
O1	0.66812	0.05246	0.41513
O2	0.39244	0.75000	0.10755
O3	0.75895	0.50000	0.13600
O4	0.31452	0.92431	0.68549
O5	0.50000	0.07843	0.92157
O6	0.35286	0.00000	0.50000

(2_42) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Im3m	V = ? Å³
a = 20.02090 Å	Z = ?
b = 20.02090 Å	? radiation, λ = ? Å
c = 20.02090 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Im3m	V = ? Å³
a = 20.02090 Å	Z = ?
b = 20.02090 Å	? radiation, λ = ? Å
c = 20.02090 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.69092	0.42099	0.14077
Si2	0.66198	0.00000	0.56397
O1	0.70264	0.44340	0.06613
O2	0.63848	0.25000	0.86152
O3	0.38037	0.61963	0.84160
O4	0.30384	0.50000	0.82429
O5	0.50000	0.86269	0.86269
O6	0.61020	0.00000	0.50000

(2_43) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Fm3m	V = ? Å³
a = 25.90396 Å	Z = ?
b = 25.90396 Å	? radiation, λ = ? Å
c = 25.90396 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Fm3m	V = ? Å³
a = 25.90396 Å	Z = ?
b = 25.90396 Å	? radiation, λ = ? Å
c = 25.90396 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.37290	0.20791	0.29209
Si2	0.43950	0.14118	0.35882
O1	0.38832	0.25000	0.25000
O2	0.33840	0.23302	0.33840
O3	0.42551	0.18423	0.31577
O4	0.36498	0.00000	0.63502
O5	0.41370	0.08630	0.34205

(2_44) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, P43m	V = ? Å³
a = 11.31235 Å	Z = ?
b = 11.31235 Å	? radiation, λ = ? Å
c = 11.31235 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, P43m	V = ? Å³
a = 11.31235 Å	Z = ?
b = 11.31235 Å	? radiation, λ = ? Å
c = 11.31235 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.50000	0.00000	0.00000
O1	0.77985	0.00000	0.00000
Si2	0.09310	0.72511	0.90690
O2	0.41821	0.08412	0.08412
O3	0.06026	0.77531	0.77531

(2_45) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Pm3m	V = ? Å³
a = 17.67861 Å	Z = ?
b = 17.67861 Å	? radiation, λ = ? Å
c = 17.67861 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Pm3m	V = ? Å³
a = 17.67861 Å	Z = ?
b = 17.67861 Å	? radiation, λ = ? Å
c = 17.67861 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.50000	0.08533	0.79440
Si2	0.66433	0.91158	0.21328
O1	0.87357	0.50000	0.12643
O2	0.50000	0.00000	0.81970
O3	0.57944	0.89638	0.24838
O4	0.27739	0.11449	0.72261
O5	0.32469	0.00000	0.80758
O6	0.32155	0.13794	0.86206

(2_46) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Pn3m	V = ? Å³
a = 15.49191 Å	Z = ?
b = 15.49191 Å	? radiation, λ = ? Å
c = 15.49191 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Pn3m	V = ? Å³
a = 15.49191 Å	Z = ?
b = 15.49191 Å	? radiation, λ = ? Å
c = 15.49191 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.50000	0.00000	0.86534
Si2	0.39203	0.89203	0.75000
O1	0.03570	0.42114	0.57886
O2	0.58816	0.02869	0.81548
O3	0.89845	0.29933	0.70067

(2_47) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Pm3m	V = ? Å³
a = 19.00033 Å	Z = ?
b = 19.00033 Å	? radiation, λ = ? Å
c = 19.00033 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Pm3m	V = ? Å³
a = 19.00033 Å	Z = ?
b = 19.00033 Å	? radiation, λ = ? Å
c = 19.00033 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.57855	0.08374	0.31104
Si2	0.68789	0.08093	0.19618
O1	0.42401	0.00000	0.68596
O2	0.50000	0.88393	0.68992
O3	0.38001	0.88806	0.61999
O4	0.62017	0.10657	0.24086
O5	0.32067	0.00000	0.82648
O6	0.24225	0.90869	0.75775
O7	0.30609	0.87421	0.87421

(2_48) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Pm3n	V = ? Å³
a = 16.76131 Å	Z = ?
b = 16.76131 Å	? radiation, λ = ? Å
c = 16.76131 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Pm3n	V = ? Å³
a = 16.76131 Å	Z = ?
b = 16.76131 Å	? radiation, λ = ? Å
c = 16.76131 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.59238	0.25000	0.09238
Si2	0.41342	0.90942	0.34388
O1	0.33299	0.86630	0.37733
O2	0.74454	0.00000	0.61266
O3	0.50000	0.12968	0.63039
O4	0.59308	0.09308	0.25000
O5	0.58531	0.00000	0.62433

(2_5) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Im3m	V = ? Å³
a = 23.62521 Å	Z = ?
b = 23.62521 Å	? radiation, λ = ? Å
c = 23.62521 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Im3m	V = ? Å³
a = 23.62521 Å	Z = ?
b = 23.62521 Å	? radiation, λ = ? Å
c = 23.62521 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.50000	0.93257	0.58876
Si2	0.50000	0.93843	0.70997
O1	0.44385	0.91040	0.55615
O2	0.50000	0.90164	0.65234
O3	0.50000	0.00000	0.58677
O4	0.44170	0.94170	0.25000
O5	0.50000	0.00000	0.68027

(2_50) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 120°
?, P31m	V = ? Å³
a = 12.33507 Å	Z = ?
b = 12.33507 Å	? radiation, λ = ? Å
c = 8.60067 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 120°
?, P31m	V = ? Å³
a = 12.33507 Å	Z = ?
b = 12.33507 Å	? radiation, λ = ? Å
c = 8.60067 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.33333	0.66667	0.18338
Si2	0.32460	0.46450	0.39349
O1	0.33333	0.66667	0.00000
O2	0.22329	0.69226	0.24154
O3	0.43011	0.86022	0.50000
O4	0.19927	0.80073	0.50000
O5	0.63895	0.63895	0.65837

(2_51) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 120°
?, P6₃/mcm	V = ? Å³
a = 12.33404 Å	Z = ?
b = 12.33404 Å	? radiation, λ = ? Å
c = 17.20428 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 120°
?, P6₃/mcm	V = ? Å³
a = 12.33404 Å	Z = ?
b = 12.33404 Å	? radiation, λ = ? Å
c = 17.20428 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.86008	0.32456	0.05325
Si2	0.66667	0.33333	0.15828
O1	0.19921	0.80079	0.50000
O2	0.77649	0.30746	0.12916
O3	0.43006	0.86013	0.50000
O4	0.00000	0.63888	0.92086
O5	0.33333	0.66667	0.75000

(2_52) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Pn3m	V = ? Å³
a = 16.75835 Å	Z = ?
b = 16.75835 Å	? radiation, λ = ? Å
c = 16.75835 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Pn3m	V = ? Å³
a = 16.75835 Å	Z = ?
b = 16.75835 Å	? radiation, λ = ? Å
c = 16.75835 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.38345	0.11655	0.75000
Si2	0.40569	0.99668	0.87587
O1	0.12519	0.31481	0.68519
O2	0.37307	0.02804	0.79036
O3	0.12592	0.44178	0.55822
O4	0.50000	0.00000	0.87102
O5	0.12043	0.59309	0.59309

(2_53) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Pn3m	V = ? Å³
a = 18.54480 Å	Z = ?
b = 18.54480 Å	? radiation, λ = ? Å
c = 18.54480 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Pn3m	V = ? Å³
a = 18.54480 Å	Z = ?
b = 18.54480 Å	? radiation, λ = ? Å
c = 18.54480 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.31569	0.91483	0.79909
Si2	0.57964	0.99599	0.88253
O1	0.63231	0.13231	0.75000
O2	0.35879	0.98646	0.82385
O3	0.20984	0.63240	0.63240
O4	0.25460	0.56033	0.74540
O5	0.91872	0.44446	0.55554
O6	0.90522	0.58270	0.58270
O7	0.50000	0.00000	0.84643

(2_54) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, I4/mmm	V = ? Å³
a = 14.84377 Å	Z = ?
b = 14.84377 Å	? radiation, λ = ? Å
c = 20.07815 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, I4/mmm	V = ? Å³
a = 14.84377 Å	Z = ?
b = 14.84377 Å	? radiation, λ = ? Å
c = 20.07815 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.60365	0.25058	0.42367
Si2	0.60684	0.09972	0.32397
O1	0.34121	0.65879	0.59102
O2	0.38594	0.78036	0.50000
O3	0.50000	0.72817	0.59399
O4	0.64349	0.16999	0.37848
O5	0.36622	0.86622	0.25000
O6	0.35228	0.00000	0.66179
O7	0.50000	0.90686	0.67140

(2_55) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 120°
?, P6₃/mcm	V = ? Å³
a = 13.75624 Å	Z = ?
b = 13.75624 Å	? radiation, λ = ? Å
c = 19.27269 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 120°
?, P6₃/mcm	V = ? Å³
a = 13.75624 Å	Z = ?
b = 13.75624 Å	? radiation, λ = ? Å
c = 19.27269 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.45901	0.12670	0.52956
Si2	0.54124	0.20948	0.67392
O1	0.62887	0.00000	0.49373
O2	0.46148	0.13053	0.61334
O3	0.20859	0.41718	0.00000
O4	0.16565	0.58283	0.00000
O5	0.66535	0.22253	0.66733
O6	0.51017	0.84167	0.25000

(2_56) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 120°
?, P31m	V = ? Å³
a = 13.70028 Å	Z = ?
b = 13.70028 Å	? radiation, λ = ? Å
c = 9.26856 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 120°
?, P31m	V = ? Å³
a = 13.70028 Å	Z = ?
b = 13.70028 Å	? radiation, λ = ? Å
c = 9.26856 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.87448	0.53846	0.05983
Si2	0.80868	0.42933	0.34732
O1	0.79049	0.20951	0.00000
O2	0.82612	0.41306	0.00000
O3	0.00000	0.37120	0.99675
O4	0.89063	0.51836	0.22931
O5	0.87104	0.43552	0.50000
O6	0.70657	0.45726	0.33166

(2_57) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, I4/mmm	V = ? Å³
a = 14.09929 Å	Z = ?
b = 14.09929 Å	? radiation, λ = ? Å
c = 15.54349 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, I4/mmm	V = ? Å³
a = 14.09929 Å	Z = ?
b = 14.09929 Å	? radiation, λ = ? Å
c = 15.54349 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.61253	0.76430	0.50000
Si2	0.39467	0.88747	0.15518
O1	0.35135	0.17796	0.58327
O2	0.50000	0.74786	0.50000
O3	0.33816	0.33816	0.50000
O4	0.64276	0.14276	0.25000
O5	0.50000	0.15495	0.86256
O6	0.59796	0.00000	0.84858

(2_58) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, I4/mmm	V = ? Å³
a = 13.52645 Å	Z = ?
b = 13.52645 Å	? radiation, λ = ? Å
c = 20.63851 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, I4/mmm	V = ? Å³
a = 13.52645 Å	Z = ?
b = 13.52645 Å	? radiation, λ = ? Å
c = 20.63851 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.38364	0.77492	0.30397
Si2	0.38983	0.11718	0.92858
O1	0.67191	0.32809	0.71006
O2	0.50000	0.24567	0.69748
O3	0.34552	0.81554	0.37331
O4	0.64384	0.14383	0.25000
O5	0.64795	0.84911	0.00000
O6	0.60437	0.00000	0.07470
O7	0.50000	0.83976	0.08373

(2_59) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, P4/nmm	V = ? Å³
a = 13.51327 Å	Z = ?
b = 13.51327 Å	? radiation, λ = ? Å
c = 10.33188 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, P4/nmm	V = ? Å³
a = 13.51327 Å	Z = ?
b = 13.51327 Å	? radiation, λ = ? Å
c = 10.33188 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.61632	0.72474	0.89182
Si2	0.60970	0.61751	0.35858
O1	0.65315	0.68340	0.75337
O2	0.82764	0.67236	0.08081
O3	0.00000	0.75425	0.10473
O4	0.35630	0.35630	0.00000
O5	0.34920	0.34920	0.50000
O6	0.89855	0.00000	0.64271
O7	0.00000	0.83753	0.66634

(2_6) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Pn3m	V = ? Å³
a = 19.22650 Å	Z = ?
b = 19.22650 Å	? radiation, λ = ? Å
c = 19.22650 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Pn3m	V = ? Å³
a = 19.22650 Å	Z = ?
b = 19.22650 Å	? radiation, λ = ? Å
c = 19.22650 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.31203	0.90765	0.20195
Si2	0.57305	0.80290	0.00284
O1	0.64340	0.14340	0.25000
O2	0.21418	0.63483	0.36517
O3	0.25437	0.56477	0.25437
O4	0.35258	0.97735	0.16847
O5	0.75000	0.93863	0.56137
O6	0.75000	0.92858	0.42858
O7	0.00000	0.50000	0.14927

(2_60) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Im3m	V = ? Å³
a = 17.93196 Å	Z = ?
b = 17.93196 Å	? radiation, λ = ? Å
c = 17.93196 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Im3m	V = ? Å³
a = 17.93196 Å	Z = ?
b = 17.93196 Å	? radiation, λ = ? Å
c = 17.93196 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.30516	0.69484	0.90869
Si2	0.42318	0.57682	0.91767
O1	0.36364	0.63636	0.92835
O2	0.25000	0.85215	0.35214
O3	0.28056	0.71944	0.00000
O4	0.44567	0.55433	0.00000
O5	0.39522	0.50000	0.87684

(2_61) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, I4₁/amd	V = ? Å³
a = 16.38749 Å	Z = ?
b = 16.38749 Å	? radiation, λ = ? Å
c = 10.94409 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, I4₁/amd	V = ? Å³
a = 16.38749 Å	Z = ?
b = 16.38749 Å	? radiation, λ = ? Å
c = 10.94409 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.81148	0.25000	0.62500
Si2	0.91061	0.08837	0.64252
O1	0.23815	0.76185	0.50000
O2	0.13994	0.83028	0.66800
O3	0.12666	0.50000	0.56012
O4	0.00000	0.39990	0.54697
O5	0.92052	0.07948	0.50000

(2_62) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Pm3m	V = ? Å³
a = 14.59852 Å	Z = ?
b = 14.59852 Å	? radiation, λ = ? Å
c = 14.59852 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Pm3m	V = ? Å³
a = 14.59852 Å	Z = ?
b = 14.59852 Å	? radiation, λ = ? Å
c = 14.59852 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.39138	0.10180	0.89820
Si2	0.39149	0.24935	0.75065
O1	0.35564	0.12831	0.00000
O2	0.89850	0.50000	0.10150
O3	0.35718	0.17531	0.82469
O4	0.74198	0.50000	0.25802
O5	0.34783	0.22009	0.65217

(2_63) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, I4m2	V = ? Å³
a = 12.61418 Å	Z = ?
b = 12.61418 Å	? radiation, λ = ? Å
c = 9.44863 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, I4m2	V = ? Å³
a = 12.61418 Å	Z = ?
b = 12.61418 Å	? radiation, λ = ? Å
c = 9.44863 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
O1	0.09855	0.00000	0.59480
O2	0.78260	0.50000	0.42666
O3	0.18573	0.00000	0.34686
O4	0.78611	0.78611	0.00000
O5	0.83342	0.66658	0.25000
O6	0.17177	0.82823	0.50000
Si1	0.87432	0.25319	0.11897
Si2	0.10947	0.12226	0.64046
O7	0.87487	0.14589	0.20185

(2_64) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Pm3m	V = ? Å³
a = 18.34185 Å	Z = ?
b = 18.34185 Å	? radiation, λ = ? Å
c = 18.34185 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Pm3m	V = ? Å³
a = 18.34185 Å	Z = ?
b = 18.34185 Å	? radiation, λ = ? Å
c = 18.34185 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.58583	0.00000	0.29829
Si2	0.31551	0.91949	0.80022
O1	0.38546	0.07150	0.74618
O2	0.00000	0.37894	0.62106
O3	0.50000	0.00000	0.30584
O4	0.83313	0.70292	0.00000
O5	0.66495	0.13579	0.13579
O6	0.75377	0.10897	0.24623

(2_65) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Ia3	V = ? Å³
a = 18.03111 Å	Z = ?
b = 18.03111 Å	? radiation, λ = ? Å
c = 18.03111 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Ia3	V = ? Å³
a = 18.03111 Å	Z = ?
b = 18.03111 Å	? radiation, λ = ? Å
c = 18.03111 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.50000	0.25000	0.07537
Si2	0.37139	0.47666	0.90267
O1	0.37287	0.53790	0.68644
O2	0.47657	0.43633	0.71220
O3	0.41795	0.41121	0.94405

(2_67) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Ia3d	V = ? Å³
a = 19.95204 Å	Z = ?
b = 19.95204 Å	? radiation, λ = ? Å
c = 19.95204 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Ia3d	V = ? Å³
a = 19.95204 Å	Z = ?
b = 19.95204 Å	? radiation, λ = ? Å
c = 19.95204 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.55961	0.12271	0.07442
Si2	0.50000	0.75000	0.87500
O1	0.57377	0.10332	0.99745
O2	0.62411	0.12500	0.62589
O3	0.53186	0.19786	0.07314

(2_68) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, I4₁/amd	V = ? Å³
a = 15.10434 Å	Z = ?
b = 15.10434 Å	? radiation, λ = ? Å
c = 10.72743 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, I4₁/amd	V = ? Å³
a = 15.10434 Å	Z = ?
b = 15.10434 Å	? radiation, λ = ? Å
c = 10.72743 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.39846	0.89846	0.75000
Si2	0.75000	0.30706	0.37500
O1	0.63059	0.16228	0.63166
O2	0.61851	0.50000	0.53613
O3	0.25389	0.75389	0.25000

(2_69) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 120°
?, R3m	V = ? Å³
a = 16.68529 Å	Z = ?
b = 16.68529 Å	? radiation, λ = ? Å
c = 20.95542 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 120°
?, R3m	V = ? Å³
a = 16.68529 Å	Z = ?
b = 16.68529 Å	? radiation, λ = ? Å
c = 20.95542 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.05819	0.75604	0.43672
Si2	0.70992	0.94780	0.68040
O1	0.99672	0.77252	0.38285
O2	0.08771	0.68297	0.40831
O3	0.85188	0.14812	0.54627
O4	0.28618	0.28618	0.50000
O5	0.66667	0.05625	0.33333
O6	0.30317	0.15159	0.30505

(2_7) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, P43m	V = ? Å³
a = 14.07848 Å	Z = ?
b = 14.07848 Å	? radiation, λ = ? Å
c = 14.07848 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, P43m	V = ? Å³
a = 14.07848 Å	Z = ?
b = 14.07848 Å	? radiation, λ = ? Å
c = 14.07848 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.77178	0.07985	0.07985
Si2	0.56771	0.07282	0.07282
O1	0.66437	0.11574	0.11574
O2	0.00000	0.00000	0.21891
O3	0.82495	0.04218	0.17505
O4	0.00000	0.50000	0.13766
O5	0.00000	0.00000	0.38119

(2_70) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Pm3m	V = ? Å³
a = 13.89397 Å	Z = ?
b = 13.89397 Å	? radiation, λ = ? Å
c = 13.89397 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Pm3m	V = ? Å³
a = 13.89397 Å	Z = ?
b = 13.89397 Å	? radiation, λ = ? Å
c = 13.89397 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.61233	0.00000	0.38767
Si2	0.10663	0.25724	0.74276
O1	0.09534	0.33951	0.66049
O2	0.50000	0.00000	0.63478
O3	0.77653	0.00000	0.22347
O4	0.16527	0.29965	0.83473

(2_71) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, P2₁3	V = ? Å³
a = 14.02981 Å	Z = ?
b = 14.02981 Å	? radiation, λ = ? Å
c = 14.02981 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, P2₁3	V = ? Å³
a = 14.02981 Å	Z = ?
b = 14.02981 Å	? radiation, λ = ? Å
c = 14.02981 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.73539	0.34365	0.56740
Si2	0.34365	0.06740	0.26461
Si3	0.91647	0.62817	0.71224
Si4	0.12817	0.28776	0.91647
O1	0.82889	0.28935	0.52391
O2	0.76382	0.40480	0.65886
O3	0.65886	0.26382	0.59521
O4	0.69004	0.41301	0.48570
O5	0.28935	0.02391	0.17111
O6	0.41301	0.98570	0.30996
O7	0.86845	0.64547	0.81606
O8	0.85453	0.68394	0.63155

(2_73) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Fd3m	V = ? Å³
a = 29.61840 Å	Z = ?
b = 29.61840 Å	? radiation, λ = ? Å
c = 29.61840 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Fd3m	V = ? Å³
a = 29.61840 Å	Z = ?
b = 29.61840 Å	? radiation, λ = ? Å
c = 29.61840 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
O1	0.20739	0.29261	0.98985
O2	0.20337	0.20337	0.98428
O3	0.13013	0.24781	0.13013
O4	0.20157	0.29843	0.11918
O5	0.21091	0.21091	0.12927
O6	0.23958	0.37500	0.98958
Si1	0.07064	0.50003	0.35863
Si2	0.07286	0.50087	0.74660
O7	0.07563	0.50760	0.69375

(2_74) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Fm3m	V = ? Å³
a = 30.48719 Å	Z = ?
b = 30.48719 Å	? radiation, λ = ? Å
c = 30.48719 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Fm3m	V = ? Å³
a = 30.48719 Å	Z = ?
b = 30.48719 Å	? radiation, λ = ? Å
c = 30.48719 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.39162	0.25073	0.17942
Si2	0.44997	0.19383	0.12162
O1	0.43211	0.23508	0.14947
O2	0.65016	0.73710	0.84984
O3	0.62288	0.78809	0.78809
O4	0.59321	0.70645	0.79355
O5	0.57710	0.81247	0.92290
O6	0.55444	0.85057	0.85057
O7	0.50000	0.79617	0.89090

(2_75) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Fd3m	V = ? Å³
a = 25.93681 Å	Z = ?
b = 25.93681 Å	? radiation, λ = ? Å
c = 25.93681 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Fd3m	V = ? Å³
a = 25.93681 Å	Z = ?
b = 25.93681 Å	? radiation, λ = ? Å
c = 25.93681 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
O1	0.63504	0.36496	0.02740
O2	0.68364	0.95566	0.54434
O3	0.31127	0.81127	0.07555
O4	0.25505	0.84885	0.15115
O5	0.71677	0.28323	0.08600
O6	0.62500	0.28624	0.96376
Si1	0.55956	0.85563	0.22913
Si2	0.49588	0.91970	0.15787
O7	0.51436	0.87422	0.19319

(2_76) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, P43m	V = ? Å³
a = 13.34184 Å	Z = ?
b = 13.34184 Å	? radiation, λ = ? Å
c = 13.34184 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, P43m	V = ? Å³
a = 13.34184 Å	Z = ?
b = 13.34184 Å	? radiation, λ = ? Å
c = 13.34184 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.56080	0.27649	0.89051
Si2	0.70561	0.14634	0.00274
O1	0.64712	0.20537	0.92126
O2	0.38636	0.61364	0.86116
O3	0.00000	0.50000	0.71125
O4	0.21105	0.51606	0.78895
O5	0.21545	0.78455	0.06050
O6	0.09069	0.64047	0.09069
O7	0.06150	0.76259	0.93850

(2_77) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Pn3m	V = ? Å³
a = 15.57873 Å	Z = ?
b = 15.57873 Å	? radiation, λ = ? Å
c = 15.57873 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Pn3m	V = ? Å³
a = 15.57873 Å	Z = ?
b = 15.57873 Å	? radiation, λ = ? Å
c = 15.57873 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.67246	0.06240	0.80522
Si2	0.50000	0.00000	0.85925
O1	0.74373	0.47870	0.74373
O2	0.80281	0.40102	0.59898
O3	0.35660	0.85660	0.75000
O4	0.59043	0.99637	0.80650
O5	0.00548	0.58597	0.58597

(2_78) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 120°
?, P6₃/mmc	V = ? Å³
a = 13.54790 Å	Z = ?
b = 13.54790 Å	? radiation, λ = ? Å
c = 19.35029 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 120°
?, P6₃/mmc	V = ? Å³
a = 13.54790 Å	Z = ?
b = 13.54790 Å	? radiation, λ = ? Å
c = 19.35029 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.33373	0.43962	0.82999
Si2	0.22717	0.22749	0.07986
O1	0.31755	0.33302	0.87475
O2	0.54850	0.45150	0.14753
O3	0.76623	0.53246	0.15443
O4	0.66535	0.59052	0.25000
O5	0.25877	0.25877	0.00000
O6	0.80184	0.90092	0.90490
O7	0.88142	0.76283	0.89812

(2_79) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Im3m	V = ? Å³
a = 21.24240 Å	Z = ?
b = 21.24240 Å	? radiation, λ = ? Å
c = 21.24240 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Im3m	V = ? Å³
a = 21.24240 Å	Z = ?
b = 21.24240 Å	? radiation, λ = ? Å
c = 21.24240 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.67538	0.09121	0.57163
Si2	0.66573	0.23685	0.43068
O1	0.67271	0.16434	0.58179
O2	0.42566	0.75000	0.92566
O3	0.37329	0.93728	0.37329
O4	0.34745	0.92773	0.50000
O5	0.35962	0.74844	0.50000
O6	0.26582	0.73418	0.58122
O7	0.38393	0.73168	0.61607

(2_8) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Im3m	V = ? Å³
a = 29.90458 Å	Z = ?
b = 29.90458 Å	? radiation, λ = ? Å
c = 29.90458 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Im3m	V = ? Å³
a = 29.90458 Å	Z = ?
b = 29.90458 Å	? radiation, λ = ? Å
c = 29.90458 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
O1	0.61968	0.00000	0.50000
O2	0.42201	0.57799	0.00000
Si1	0.55422	0.37409	0.00000
O3	0.42353	0.19650	0.00000
O4	0.71974	0.54027	0.00000
O5	0.57224	0.92776	0.75000
Si2	0.45248	0.05150	0.70444
O6	0.54497	0.93005	0.84525

(2_80) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Im3m	V = ? Å³
a = 18.09381 Å	Z = ?
b = 18.09381 Å	? radiation, λ = ? Å
c = 18.09381 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Im3m	V = ? Å³
a = 18.09381 Å	Z = ?
b = 18.09381 Å	? radiation, λ = ? Å
c = 18.09381 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.70247	0.90588	0.29753
Si2	0.31332	0.42033	0.68668
O1	0.26081	0.37591	0.73919
O2	0.37041	0.25000	0.87041
O3	0.50000	0.80717	0.19283
O4	0.50000	0.70631	0.29369
O5	0.39845	0.39845	0.70417

(2_81) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, I4/mmm	V = ? Å³
a = 13.99930 Å	Z = ?
b = 13.99930 Å	? radiation, λ = ? Å
c = 10.20513 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, I4/mmm	V = ? Å³
a = 13.99930 Å	Z = ?
b = 13.99930 Å	? radiation, λ = ? Å
c = 10.20513 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.38835	0.76666	0.00000
Si2	0.38998	0.88998	0.25000
O1	0.64149	0.17271	0.12665
O2	0.50000	0.74271	0.00000
O3	0.33310	0.66690	0.00000
O4	0.50000	0.87251	0.71257

(2_82) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Pn3m	V = ? Å³
a = 15.82403 Å	Z = ?
b = 15.82403 Å	? radiation, λ = ? Å
c = 15.82403 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Pn3m	V = ? Å³
a = 15.82403 Å	Z = ?
b = 15.82403 Å	? radiation, λ = ? Å
c = 15.82403 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.39000	0.11000	0.25000
Si2	0.56026	0.17410	0.30696
O1	0.11379	0.31198	0.31198
O2	0.38333	0.02431	0.19465
O3	0.37054	0.87054	0.25000
O4	0.95686	0.23248	0.23248
O5	0.90262	0.31762	0.09738

(2_83) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 120°
?, R3m	V = ? Å³
a = 12.97857 Å	Z = ?
b = 12.97857 Å	? radiation, λ = ? Å
c = 22.46097 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 120°
?, R3m	V = ? Å³
a = 12.97857 Å	Z = ?
b = 12.97857 Å	? radiation, λ = ? Å
c = 22.46097 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.75879	0.00000	0.00000
Si2	0.76360	0.76362	0.56798
O1	0.77967	0.22033	0.32312
O2	0.69376	0.01224	0.94195
O3	0.79297	0.58594	0.74662
O4	0.53031	0.76516	0.08966
O5	0.60857	0.66667	0.16667

(2_84) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 120°
?, P6₃/mmc	V = ? Å³
a = 12.98872 Å	Z = ?
b = 12.98872 Å	? radiation, λ = ? Å
c = 14.94361 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 120°
?, P6₃/mmc	V = ? Å³
a = 12.98872 Å	Z = ?
b = 12.98872 Å	? radiation, λ = ? Å
c = 14.94361 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.00000	0.75867	0.00000
Si2	0.56964	0.90308	0.14748
O1	0.22606	0.11303	0.01427
O2	0.69285	0.01078	0.91260
O3	0.46750	0.23375	0.86736
O4	0.54143	0.08286	0.88135
O5	0.39408	0.05843	0.75000

(2_85) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, I4/mmm	V = ? Å³
a = 13.28124 Å	Z = ?
b = 13.28124 Å	? radiation, λ = ? Å
c = 15.48753 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, I4/mmm	V = ? Å³
a = 13.28124 Å	Z = ?
b = 13.28124 Å	? radiation, λ = ? Å
c = 15.48753 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.28027	0.11771	0.17368
Si2	0.38067	0.11225	0.50000
O1	0.74441	0.00000	0.82855
O2	0.35889	0.14111	0.25000
O3	0.32897	0.15629	0.08457
O4	0.32429	0.32429	0.31060
O5	0.50000	0.10425	0.50000
O6	0.66631	0.00000	0.50000

(2_86) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 120°
?, P3m1	V = ? Å³
a = 12.79309 Å	Z = ?
b = 12.79309 Å	? radiation, λ = ? Å
c = 10.04903 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 120°
?, P3m1	V = ? Å³
a = 12.79309 Å	Z = ?
b = 12.79309 Å	? radiation, λ = ? Å
c = 10.04903 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.08945	0.66637	0.12028
Si2	−0.00008	0.76023	0.65141
O1	0.02899	0.67628	0.25608
O2	0.35428	0.35428	0.00000
O3	0.78632	0.21368	0.91119
O4	0.88394	0.44197	0.86263
O5	0.09921	0.19841	0.33077
O6	0.28079	0.28079	0.50000
O7	0.87173	0.12827	0.30697

(2_87) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 120°
?, P6₃/mmc	V = ? Å³
a = 12.79818 Å	Z = ?
b = 12.79818 Å	? radiation, λ = ? Å
c = 20.07056 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 120°
?, P6₃/mmc	V = ? Å³
a = 12.79818 Å	Z = ?
b = 12.79818 Å	? radiation, λ = ? Å
c = 20.07056 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.91059	0.33383	0.93972
Si2	0.00008	0.23987	0.82606
O1	0.97212	0.32544	0.87170
O2	0.35489	0.00000	0.00000
O3	0.21306	0.78694	0.04498
O4	0.11736	0.55868	0.06857
O5	0.99704	0.71900	0.25000
O6	0.87289	0.74577	0.15251
O7	0.10043	0.89957	0.16417

(2_88) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, P4/nmm	V = ? Å³
a = 13.51990 Å	Z = ?
b = 13.51990 Å	? radiation, λ = ? Å
c = 7.61151 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, P4/nmm	V = ? Å³
a = 13.51990 Å	Z = ?
b = 13.51990 Å	? radiation, λ = ? Å
c = 7.61151 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.38651	0.38651	0.00000
Si2	0.72451	0.61544	0.35269
O1	0.63126	0.50000	0.94657
O2	0.68055	0.64419	0.16385
O3	0.74749	0.50000	0.36791
O4	0.35492	0.35492	0.50000
O5	0.67301	0.82699	0.61808

(2_89) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 120°
?, P6₃/mmc	V = ? Å³
a = 12.91224 Å	Z = ?
b = 12.91224 Å	? radiation, λ = ? Å
c = 15.10509 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 120°
?, P6₃/mmc	V = ? Å³
a = 12.91224 Å	Z = ?
b = 12.91224 Å	? radiation, λ = ? Å
c = 15.10509 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.42388	0.09181	0.25000
Si2	0.76181	−0.00001	0.10094
O1	0.23009	0.46018	0.75000
O2	0.08209	0.54105	0.75000
O3	0.65118	0.97455	0.83721
O4	0.00000	0.72210	0.00000
O5	0.10002	0.89998	0.88519
O6	0.25227	0.12614	0.87183

(2_9) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 120°
?, R3m	V = ? Å³
a = 20.68706 Å	Z = ?
b = 20.68706 Å	? radiation, λ = ? Å
c = 10.74704 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 120°
?, R3m	V = ? Å³
a = 20.68706 Å	Z = ?
b = 20.68706 Å	? radiation, λ = ? Å
c = 10.74704 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.72378	0.00000	0.00000
Si2	0.53313	0.93077	0.43257
O1	0.70911	0.07152	0.98908
O2	0.77064	0.00003	0.87556
O3	0.53468	0.00000	0.50000
O4	0.55739	0.11477	0.60685

(2_90) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 120°
?, R3m	V = ? Å³
a = 12.72594 Å	Z = ?
b = 12.72594 Å	? radiation, λ = ? Å
c = 30.36777 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 120°
?, R3m	V = ? Å³
a = 12.72594 Å	Z = ?
b = 12.72594 Å	? radiation, λ = ? Å
c = 30.36777 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.75429	0.99864	0.29320
Si2	0.57482	0.90813	0.21684
O1	0.87362	0.43681	0.03865
O2	0.68792	0.99345	0.24754
O3	0.46127	0.53873	0.36933
O4	0.66667	0.98310	0.33333
O5	0.05128	0.66667	0.16667
O6	0.13177	0.56588	0.10981
O7	0.87177	0.74354	0.43618

(2_91) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, I4/mcm	V = ? Å³
a = 13.97677 Å	Z = ?
b = 13.97677 Å	? radiation, λ = ? Å
c = 19.19531 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, I4/mcm	V = ? Å³
a = 13.97677 Å	Z = ?
b = 13.97677 Å	? radiation, λ = ? Å
c = 19.19531 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.74171	0.60140	0.78431
Si2	0.55898	0.64601	0.42199
O1	0.35295	0.35295	0.75000
O2	0.66661	0.83339	0.72982
O3	0.72612	0.59085	0.86713
O4	0.73724	0.00000	0.25000
O5	0.42459	0.31377	0.50000
O6	0.62212	0.55182	0.41036

(2_92) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, P4/nbm	V = ? Å³
a = 13.94895 Å	Z = ?
b = 13.94895 Å	? radiation, λ = ? Å
c = 9.24965 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, P4/nbm	V = ? Å³
a = 13.94895 Å	Z = ?
b = 13.94895 Å	? radiation, λ = ? Å
c = 9.24965 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.39608	0.25897	0.93027
Si2	0.62643	0.40772	0.66075
O1	0.16436	0.33564	0.03174
O2	0.50000	0.24064	0.00000
O3	0.37942	0.28296	0.75993
O4	0.64479	0.64479	0.00000
O5	0.52078	0.37049	0.69420
O6	0.63696	0.36304	0.50000

(2_93) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Im3m	V = ? Å³
a = 17.26967 Å	Z = ?
b = 17.26967 Å	? radiation, λ = ? Å
c = 17.26967 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Im3m	V = ? Å³
a = 17.26967 Å	Z = ?
b = 17.26967 Å	? radiation, λ = ? Å
c = 17.26967 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.59120	0.81387	0.81387
Si2	0.58756	0.00000	0.58756
O1	0.57943	0.87867	0.87867
O2	0.71131	0.00000	0.71131
O3	0.75000	0.64462	0.85538
O4	0.50000	0.00000	0.89064

(2_94) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, C2	V = ? Å³
a = 29.43823 Å	Z = ?
b = 29.38405 Å	? radiation, λ = ? Å
c = 20.79885 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, C2	V = ? Å³
a = 29.43823 Å	Z = ?
b = 29.38405 Å	? radiation, λ = ? Å
c = 20.79885 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.04203	0.63164	0.32781
Si2	0.54341	0.62506	0.33072
Si3	0.28712	0.87875	0.82706
Si4	0.29366	0.38872	0.80172
Si5	0.49319	0.19717	0.42801
Si6	0.48653	0.68403	0.43090
Si7	0.72780	0.43488	0.92542
Si8	0.25027	0.41827	0.93196
Si9	0.26357	0.85307	0.42484
Si10	0.25584	0.34123	0.43412
Si11	0.01121	0.60061	0.92961
Si12	0.51255	0.59814	0.92902
Si13	0.69633	0.41627	0.34161
Si14	0.21750	0.40080	0.32423
Si15	0.45855	0.14821	0.81905
Si16	0.45954	0.64911	0.81676
Si17	0.49189	0.84963	0.42663
Si18	0.48950	0.35865	0.42545
Si19	0.23271	0.58534	0.92308
Si20	0.74122	0.60735	0.93448
Si21	0.37503	0.06674	0.65678
Si22	0.36118	0.57829	0.66443
Si23	0.63320	0.31938	0.15042
Si24	0.12687	0.31607	0.14951
Si25	0.71901	0.64053	0.29541
Si26	0.20598	0.63254	0.32755
Si27	0.45369	0.37989	0.82810
Si28	0.46275	0.87734	0.83259
Si29	0.37245	0.95871	0.66749
Si30	0.38913	0.47641	0.65076
Si31	0.12440	0.71117	0.15549
Si32	0.61827	0.70915	0.14612
Si33	0.04772	0.39669	0.31493
Si34	0.53737	0.40756	0.30964
Si35	0.29091	0.65724	0.84978
Si36	0.29228	0.15561	0.81776
Si37	0.92347	0.52301	0.09910
Si38	0.43000	0.51876	0.09313
Si39	0.17804	0.75799	0.58330
Si40	0.17772	0.26911	0.59319
Si41	0.25958	0.17450	0.42946
Si42	0.26316	0.68677	0.42787
Si43	0.51151	0.43518	0.93191
Si44	0.00880	0.44542	0.92472
Si45	0.81929	0.49439	0.09304
Si46	0.32203	0.52277	0.09158
Si47	0.57626	0.27427	0.60466
Si48	0.57273	0.76934	0.58889
Si49	0.12163	0.55774	0.48217
Si50	0.65071	0.57582	0.47782
Si51	0.38335	0.81553	0.99264
Si52	0.35387	0.31419	0.99298
Si53	0.17539	0.48948	0.76458
Si54	0.67594	0.52149	0.76383
Si55	0.42758	0.77958	0.26958
Si56	0.40253	0.27029	0.25345
Si57	0.08016	0.50851	0.75524
Si58	0.57902	0.53993	0.76819
Si59	0.33205	0.75271	0.26972
Si60	0.30620	0.25171	0.27727
Si61	0.10464	0.46101	0.47208
Si62	0.62756	0.48201	0.48641
Si63	0.40414	0.72059	0.99083
Si64	0.35879	0.21408	0.98718
Si65	0.07802	0.42020	0.58950
Si66	0.58580	0.42433	0.58555
Si67	0.32199	0.68767	0.05733
Si68	0.34361	0.15098	0.08992
Si69	0.03701	0.56907	0.66017
Si70	0.52401	0.54913	0.65238
Si71	0.28437	0.82491	0.20873
Si72	0.28921	0.31290	0.18279
Si73	0.01553	0.47556	0.66896
Si74	0.54814	0.45846	0.70217
Si75	0.27243	0.73364	0.16224
Si76	0.28914	0.21433	0.15968
Si77	0.23164	0.48718	0.65133
Si78	0.70242	0.46431	0.65379
Si79	0.46741	0.72047	0.18150
Si80	0.46682	0.21513	0.18918
Si81	0.20482	0.57394	0.70569
Si82	0.72753	0.55744	0.66377
Si83	0.45483	0.81756	0.15056
Si84	0.47364	0.30851	0.16970
Si85	0.17423	0.43590	0.56261
Si86	0.67167	0.41053	0.54233
Si87	0.41197	0.66125	0.10236
Si88	0.43355	0.18181	0.06538
Si89	0.16274	0.60788	0.59060
Si90	0.66629	0.62033	0.59759
Si91	0.40989	0.88569	0.06898
Si92	0.43511	0.34997	0.05573
Si93	0.07357	0.62193	0.55105
Si94	0.57422	0.60269	0.55570
Si95	0.32375	0.85519	0.09116
Si96	0.34605	0.37178	0.10876
O1	0.49104	0.11374	0.32120
O2	0.52204	0.57749	0.35432
O3	0.25129	0.84137	0.84639
O4	0.24689	0.36707	0.77679
O5	0.46839	0.15344	0.45531
O6	0.46500	0.63796	0.45662
O7	0.68208	0.41837	0.88915
O8	0.22784	0.36902	0.92228
O9	0.28692	0.89941	0.44299
O10	0.28259	0.38464	0.46072
O11	0.52114	0.15331	0.94692
O12	0.56112	0.61485	0.90214
O13	0.72262	0.46125	0.36459
O14	0.26689	0.42072	0.33349
O15	0.50744	0.16863	0.80184
O16	0.48676	0.69466	0.83251
O17	0.45092	0.87632	0.39205
O18	0.46417	0.40610	0.42643
O19	0.18574	0.60696	0.89847
O20	0.71861	0.65378	0.96030
O21	0.35482	0.05480	0.58713
O22	0.33674	0.57940	0.59558
O23	0.65816	0.32023	0.08152
O24	0.13738	0.30695	0.07631
O25	0.26598	0.11694	0.27431
O26	0.23189	0.58931	0.35632
O27	0.49735	0.35089	0.80887
O28	0.50112	0.84720	0.86486
O29	0.40105	0.95527	0.60249
O30	0.39818	0.49414	0.57905
O31	0.14825	0.70999	0.08733
O32	0.58556	0.71284	0.08386
O33	0.02543	0.44251	0.34102
O34	0.48796	0.41979	0.28019
O35	0.25073	0.68848	0.87743
O36	0.27044	0.20198	0.84111
O37	0.91154	0.51957	0.17210
O38	0.43195	0.54834	0.15839
O39	0.18045	0.73602	0.65371
O40	0.16579	0.23937	0.65619
O41	0.28927	0.13068	0.41930
O42	0.30392	0.66430	0.38651
O43	0.53142	0.38954	0.96456
O44	0.05654	0.42273	0.90698
O45	0.82210	0.47207	0.16348
O46	0.32096	0.50541	0.16417
O47	0.59732	0.28559	0.67292
O48	0.57787	0.79328	0.65771
O49	0.53392	0.17713	0.37833
O50	0.52496	0.66798	0.37676
O51	0.77280	0.42032	0.87921
O52	0.28477	0.41991	0.86775
O53	0.71839	0.37034	0.38074
O54	0.21961	0.35743	0.37753
O55	0.47105	0.10669	0.87180
O56	0.47330	0.61142	0.87375
O57	0.03475	0.35846	0.37302
O58	0.52970	0.36972	0.36992
O59	0.27675	0.60717	0.88293
O60	0.27649	0.11771	0.87293
O61	0.37411	0.01386	0.69089
O62	0.37367	0.52510	0.68639
O63	0.62503	0.26592	0.17615
O64	0.12502	0.26203	0.17674
O65	0.22701	0.17282	0.36246
O66	0.21754	0.67356	0.38150
O67	0.47103	0.42016	0.87933
O68	0.96917	0.42575	0.87559
O69	0.37250	0.00849	0.06748
O70	0.37608	0.52008	0.06721
O71	0.62436	0.26541	0.56223
O72	0.12563	0.27178	0.55886
O73	0.50000	0.86716	0.50000
O74	0.50000	0.34815	0.50000
O75	0.76482	0.58824	0.99892
O76	0.26376	0.66793	0.50120
O77	0.50000	0.46062	0.00000
O78	0.00000	0.43543	0.00000
O79	0.02932	0.38278	0.24443
O80	0.56390	0.39293	0.24399
O81	0.29380	0.66445	0.77201
O82	0.27683	0.14344	0.74475
O83	0.42449	0.09082	0.64894
O84	0.40298	0.61447	0.66495
O85	0.66768	0.34940	0.19304
O86	0.16506	0.35223	0.17079
O87	0.79071	0.45501	0.05715
O88	0.28401	0.48837	0.06185
O89	0.54206	0.23084	0.60730
O90	0.55217	0.71849	0.59634
O91	0.29888	0.81815	0.39085
O92	0.29272	0.30436	0.41075
O93	0.05754	0.57395	0.91068
O94	0.52864	0.54576	0.94314
O95	0.32158	0.93854	0.66169
O96	0.35525	0.43244	0.64596
O97	0.07439	0.68782	0.15326
O98	0.59158	0.67025	0.18731
O99	0.50000	0.22056	0.50000
O100	0.50000	0.70691	0.50000
O101	0.27319	0.41562	0.00168
O102	0.23926	0.32611	0.50517
O103	0.00000	0.57866	0.00000
O104	0.50000	0.61769	0.00000
O105	0.69490	0.41564	0.26334
O106	0.21503	0.39105	0.24835
O107	0.44026	0.13809	0.74639
O108	0.47004	0.63177	0.74455
O109	0.09885	0.41689	0.29813
O110	0.56368	0.45415	0.32746
O111	0.33633	0.68170	0.87433
O112	0.34483	0.17249	0.80840
O113	0.46941	0.79947	0.43964
O114	0.45569	0.31704	0.41012
O115	0.21983	0.53356	0.90719
O116	0.70030	0.57281	0.91475
O117	0.97184	0.49648	0.08286
O118	0.44956	0.46723	0.10025
O119	0.20865	0.71893	0.55063
O120	0.21963	0.23924	0.56297
O121	0.67919	0.60219	0.29646
O122	0.15575	0.60957	0.31795
O123	0.41425	0.34737	0.85663
O124	0.41796	0.84667	0.84013
O125	0.09442	0.51180	0.49588
O126	0.65772	0.52519	0.50594
O127	0.41486	0.77265	0.00996
O128	0.34372	0.26275	0.01383
O129	0.12577	0.48276	0.73290
O130	0.63108	0.55181	0.75357
O131	0.38157	0.75863	0.23993
O132	0.35110	0.26157	0.23283
O133	0.05922	0.46384	0.62607
O134	0.58924	0.43750	0.66037
O135	0.30286	0.72922	0.09903
O136	0.33593	0.18903	0.14451
O137	0.06496	0.57820	0.59609
O138	0.55585	0.55830	0.59142
O139	0.32706	0.83759	0.16373
O140	0.33486	0.34193	0.17187
O141	0.19436	0.48050	0.59594
O142	0.66991	0.45167	0.59524
O143	0.42509	0.68733	0.16745
O144	0.44020	0.21803	0.12164
O145	0.16155	0.58842	0.66263
O146	0.67940	0.57794	0.64168
O147	0.41459	0.83749	0.10770
O148	0.46279	0.31155	0.09403
O149	0.15868	0.56772	0.53749
O150	0.68033	0.60849	0.52286
O151	0.41217	0.86410	0.99619
O152	0.40843	0.32586	0.99768
O153	0.18611	0.54472	0.76556
O154	0.72013	0.55111	0.74144
O155	0.44169	0.82317	0.22659
O156	0.42616	0.30894	0.20977
O157	0.03606	0.47606	0.74240
O158	0.57055	0.48476	0.76141
O159	0.30337	0.71882	0.22450
O160	0.28134	0.21089	0.23881
O161	0.07114	0.42823	0.51194
O162	0.59053	0.46849	0.53987
O163	0.34933	0.70983	0.99839
O164	0.32874	0.17538	0.02187
O165	0.13163	0.41518	0.60372
O166	0.62445	0.38565	0.56514
O167	0.35766	0.65671	0.09969
O168	0.39731	0.14254	0.08908
O169	0.07207	0.55573	0.71670
O170	0.54804	0.56806	0.71861
O171	0.30624	0.80239	0.27161
O172	0.28079	0.30003	0.25983
O173	0.00155	0.52688	0.64908
O174	0.51901	0.49494	0.65806
O175	0.25580	0.78565	0.16938
O176	0.28945	0.26705	0.13988
O177	0.21128	0.46453	0.71789
O178	0.67385	0.47680	0.71770
O179	0.46437	0.73887	0.25543
O180	0.43062	0.22249	0.24654
O181	0.23774	0.54116	0.66114
O182	0.73415	0.50742	0.63298
O183	0.46457	0.76472	0.13464
O184	0.49922	0.26051	0.18551
O185	0.15730	0.44965	0.49150
O186	0.66254	0.43823	0.47617
O187	0.43178	0.68918	0.03979
O188	0.41295	0.20714	0.00334
O189	0.12054	0.64380	0.58039
O190	0.61224	0.62742	0.60173
O191	0.35795	0.90003	0.08480
O192	0.40004	0.37654	0.10458
O193	0.08486	0.59973	0.48167
O194	0.59655	0.58780	0.48821
O195	0.33964	0.81793	0.03945
O196	0.32745	0.34596	0.04330

(2_95) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, I4/mmm	V = ? Å³
a = 12.20584 Å	Z = ?
b = 12.20584 Å	? radiation, λ = ? Å
c = 19.17938 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, I4/mmm	V = ? Å³
a = 12.20584 Å	Z = ?
b = 12.20584 Å	? radiation, λ = ? Å
c = 19.17938 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.30518	0.12649	0.32531
Si2	0.36970	0.00000	0.92162
O1	0.39139	0.17186	0.38214
O2	0.35932	0.14068	0.25000
O3	0.72380	0.00000	0.66177
O4	0.30679	0.30679	0.16713
O5	0.50000	0.00000	0.92100
O6	0.67757	0.00000	0.00000

(2_96) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Im3	V = ? Å³
a = 16.44133 Å	Z = ?
b = 16.44133 Å	? radiation, λ = ? Å
c = 16.44133 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Im3	V = ? Å³
a = 16.44133 Å	Z = ?
b = 16.44133 Å	? radiation, λ = ? Å
c = 16.44133 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.09789	0.31766	0.65956
Si2	0.00000	0.59571	0.08858
O1	0.12402	0.36416	0.57887
O2	0.50000	0.18420	0.82582
O3	0.13370	0.22806	0.64730
O4	0.00000	0.50000	0.07933
O5	0.00000	0.63718	1.00000

(2_97) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Pm3n	V = ? Å³
a = 16.19734 Å	Z = ?
b = 16.19734 Å	? radiation, λ = ? Å
c = 16.19734 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Pm3n	V = ? Å³
a = 16.19734 Å	Z = ?
b = 16.19734 Å	? radiation, λ = ? Å
c = 16.19734 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.17026	0.59913	0.16690
Si2	0.91074	0.40457	0.50000
O1	0.84312	0.25000	0.34312
O2	0.87872	0.37872	0.25000
O3	0.11960	0.63099	0.08658
O4	0.81187	0.50000	0.83332
O5	0.92122	0.50000	0.50000
O6	0.50000	0.00000	0.63986

(2_98) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, P4₁32	V = ? Å³
a = 11.56424 Å	Z = ?
b = 11.56424 Å	? radiation, λ = ? Å
c = 11.56424 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, P4₁32	V = ? Å³
a = 11.56424 Å	Z = ?
b = 11.56424 Å	? radiation, λ = ? Å
c = 11.56424 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.50392	0.09906	0.69493
Si2	0.70153	0.20153	0.29847
O1	0.64977	0.37500	0.10023
O2	0.58361	0.07722	0.58376
O3	0.51073	0.98265	0.77984
O4	0.62500	0.12500	0.37500

(2_99) top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Pm3	V = ? Å³
a = 12.81712 Å	Z = ?
b = 12.81712 Å	? radiation, λ = ? Å
c = 12.81712 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

O₂Si	β = 90°
M_r = ?	γ = 90°
?, Pm3	V = ? Å³
a = 12.81712 Å	Z = ?
b = 12.81712 Å	? radiation, λ = ? Å
c = 12.81712 Å	× × mm
α = 90°

Data collection top

Refinement top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
Si1	0.11552	0.00000	0.62293
Si2	0.74897	0.19681	0.37911
O1	0.82307	0.10304	0.34231
O2	0.00000	0.50000	0.89618
O3	0.00000	0.00000	0.67429
O4	0.80829	0.30689	0.35534
O5	0.28308	0.81032	0.50000

Experimental details

	(2_10)	(2_100)	(2_101)	(2_102)
Crystal data
Chemical formula	O₂Si	O₂Si	O₂Si	O₂Si
M_r	?	?	?	?
Crystal system, space group	?, Im3m	?, I4m2	?, Fm3m	?, R3m
Temperature (K)	?	?	?	?
a, b, c (Å)	30.86100, 30.86100, 30.86100	12.86907, 12.86907, 7.62915	13.45924, 13.45924, 13.45924	12.61409, 12.61409, 16.64170
α, β, γ (°)	90, 90, 90	90, 90, 90	90, 90, 90	90, 90, 120
V (Å³)	?	?	?	?
Z	?	?	?	?
Radiation type	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å
µ (mm⁻¹)	?	?	?	?
Crystal size (mm)	× ×	× ×	× ×	× ×

Data collection
Diffractometer	?	?	?	?
Absorption correction	?	?	?	?
No. of measured, independent and observed (?) reflections	?, ?, ?	?, ?, ?	?, ?, ?	?, ?, ?
R_int	?	?	?	?

Refinement
R[F² > 2σ(F²)], wR(F²), S	?, ?, ?	?, ?, ?	?, ?, ?	?, ?, ?
No. of reflections	?	?	?	?
No. of parameters	?	?	?	?
No. of restraints	?	?	?	?
Δρ_max, Δρ_min (e Å⁻³)	?, ?	?, ?	?, ?	?, ?

	(2_103)	(2_104)	(2_105)	(2_106)
Crystal data
Chemical formula	O₂Si	O₂Si	O₂Si	O₂Si
M_r	?	?	?	?
Crystal system, space group	?, P6₃/mcm	?, P31m	?, P1	?, P6₃/mmc
Temperature (K)	?	?	?	?
a, b, c (Å)	13.61516, 13.61516, 13.98130	13.48100, 13.48100, 6.51286	10.67472, 16.87892, 16.90175	12.40926, 12.40926, 15.45706
α, β, γ (°)	90, 90, 120	90, 90, 120	67.80785, 86.07812, 86.15317	90, 90, 120
V (Å³)	?	?	?	?
Z	?	?	?	?
Radiation type	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å
µ (mm⁻¹)	?	?	?	?
Crystal size (mm)	× ×	× ×	× ×	× ×

Data collection
Diffractometer	?	?	?	?
Absorption correction	?	?	?	?
No. of measured, independent and observed (?) reflections	?, ?, ?	?, ?, ?	?, ?, ?	?, ?, ?
R_int	?	?	?	?

Refinement
R[F² > 2σ(F²)], wR(F²), S	?, ?, ?	?, ?, ?	?, ?, ?	?, ?, ?
No. of reflections	?	?	?	?
No. of parameters	?	?	?	?
No. of restraints	?	?	?	?
Δρ_max, Δρ_min (e Å⁻³)	?, ?	?, ?	?, ?	?, ?

	(2_107)	(2_108)	(2_109)	(2_110)
Crystal data
Chemical formula	O₂Si	O₂Si	O₂Si	O₂Si
M_r	?	?	?	?
Crystal system, space group	?, P6₃/mmc	?, R3m	?, Pn3m	?, R3m
Temperature (K)	?	?	?	?
a, b, c (Å)	12.39718, 12.39718, 10.32054	12.41855, 12.41855, 30.85728	17.25621, 17.25621, 17.25621	12.40595, 12.40595, 23.19481
α, β, γ (°)	90, 90, 120	90, 90, 120	90, 90, 90	90, 90, 120
V (Å³)	?	?	?	?
Z	?	?	?	?
Radiation type	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å
µ (mm⁻¹)	?	?	?	?
Crystal size (mm)	× ×	× ×	× ×	× ×

Data collection
Diffractometer	?	?	?	?
Absorption correction	?	?	?	?
No. of measured, independent and observed (?) reflections	?, ?, ?	?, ?, ?	?, ?, ?	?, ?, ?
R_int	?	?	?	?

Refinement
R[F² > 2σ(F²)], wR(F²), S	?, ?, ?	?, ?, ?	?, ?, ?	?, ?, ?
No. of reflections	?	?	?	?
No. of parameters	?	?	?	?
No. of restraints	?	?	?	?
Δρ_max, Δρ_min (e Å⁻³)	?, ?	?, ?	?, ?	?, ?

	(2_111)	(2_112)	(2_113)	(2_114)
Crystal data
Chemical formula	O₂Si	O₂Si	O₂Si	O₂Si
M_r	?	?	?	?
Crystal system, space group	?, P4₁32	?, P2₁3	?, Fddd	?, I4/mcm
Temperature (K)	?	?	?	?
a, b, c (Å)	11.63239, 11.63239, 11.63239	13.70190, 13.70190, 13.70190	7.41702, 13.54690, 23.66447	13.70551, 13.70551, 14.12245
α, β, γ (°)	90, 90, 90	90, 90, 90	90, 90, 90	90, 90, 90
V (Å³)	?	?	?	?
Z	?	?	?	?
Radiation type	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å
µ (mm⁻¹)	?	?	?	?
Crystal size (mm)	× ×	× ×	× ×	× ×

Data collection
Diffractometer	?	?	?	?
Absorption correction	?	?	?	?
No. of measured, independent and observed (?) reflections	?, ?, ?	?, ?, ?	?, ?, ?	?, ?, ?
R_int	?	?	?	?

Refinement
R[F² > 2σ(F²)], wR(F²), S	?, ?, ?	?, ?, ?	?, ?, ?	?, ?, ?
No. of reflections	?	?	?	?
No. of parameters	?	?	?	?
No. of restraints	?	?	?	?
Δρ_max, Δρ_min (e Å⁻³)	?, ?	?, ?	?, ?	?, ?

	(2_115)	(2_116)	(2_117)	(2_12)
Crystal data
Chemical formula	O₂Si	O₂Si	O₂Si	O₂Si
M_r	?	?	?	?
Crystal system, space group	?, P4/nbm	?, I432	?, P4₂/mnm	?, I4₁/amd
Temperature (K)	?	?	?	?
a, b, c (Å)	13.41282, 13.41282, 6.85666	16.45100, 16.45100, 16.45100	7.18391, 7.18391, 12.40787	15.17688, 15.17688, 17.20330
α, β, γ (°)	90, 90, 90	90, 90, 90	90, 90, 90	90, 90, 90
V (Å³)	?	?	?	?
Z	?	?	?	?
Radiation type	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å
µ (mm⁻¹)	?	?	?	?
Crystal size (mm)	× ×	× ×	× ×	× ×

Data collection
Diffractometer	?	?	?	?
Absorption correction	?	?	?	?
No. of measured, independent and observed (?) reflections	?, ?, ?	?, ?, ?	?, ?, ?	?, ?, ?
R_int	?	?	?	?

Refinement
R[F² > 2σ(F²)], wR(F²), S	?, ?, ?	?, ?, ?	?, ?, ?	?, ?, ?
No. of reflections	?	?	?	?
No. of parameters	?	?	?	?
No. of restraints	?	?	?	?
Δρ_max, Δρ_min (e Å⁻³)	?, ?	?, ?	?, ?	?, ?

	(2_13)	(2_14)	(2_15)	(2_16)
Crystal data
Chemical formula	O₂Si	O₂Si	O₂Si	O₂Si
M_r	?	?	?	?
Crystal system, space group	?, Fm3m	?, I4/mmm	?, Pm3n	?, P4₂/mnm
Temperature (K)	?	?	?	?
a, b, c (Å)	17.45206, 17.45206, 17.45206	11.59288, 11.59288, 12.95395	13.63666, 13.63666, 13.63666	10.21713, 10.21713, 16.39642
α, β, γ (°)	90, 90, 90	90, 90, 90	90, 90, 90	90, 90, 90
V (Å³)	?	?	?	?
Z	?	?	?	?
Radiation type	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å
µ (mm⁻¹)	?	?	?	?
Crystal size (mm)	× ×	× ×	× ×	× ×

Data collection
Diffractometer	?	?	?	?
Absorption correction	?	?	?	?
No. of measured, independent and observed (?) reflections	?, ?, ?	?, ?, ?	?, ?, ?	?, ?, ?
R_int	?	?	?	?

Refinement
R[F² > 2σ(F²)], wR(F²), S	?, ?, ?	?, ?, ?	?, ?, ?	?, ?, ?
No. of reflections	?	?	?	?
No. of parameters	?	?	?	?
No. of restraints	?	?	?	?
Δρ_max, Δρ_min (e Å⁻³)	?, ?	?, ?	?, ?	?, ?

	(2_17)	(2_18)	(2_19)	(2_20)
Crystal data
Chemical formula	O₂Si	O₂Si	O₂Si	O₂Si
M_r	?	?	?	?
Crystal system, space group	?, Im3m	?, Im3m	?, Im3m	?, Pm3m
Temperature (K)	?	?	?	?
a, b, c (Å)	31.66657, 31.66657, 31.66657	18.13320, 18.13320, 18.13320	26.02111, 26.02111, 26.02111	17.51913, 17.51913, 17.51913
α, β, γ (°)	90, 90, 90	90, 90, 90	90, 90, 90	90, 90, 90
V (Å³)	?	?	?	?
Z	?	?	?	?
Radiation type	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å
µ (mm⁻¹)	?	?	?	?
Crystal size (mm)	× ×	× ×	× ×	× ×

Data collection
Diffractometer	?	?	?	?
Absorption correction	?	?	?	?
No. of measured, independent and observed (?) reflections	?, ?, ?	?, ?, ?	?, ?, ?	?, ?, ?
R_int	?	?	?	?

Refinement
R[F² > 2σ(F²)], wR(F²), S	?, ?, ?	?, ?, ?	?, ?, ?	?, ?, ?
No. of reflections	?	?	?	?
No. of parameters	?	?	?	?
No. of restraints	?	?	?	?
Δρ_max, Δρ_min (e Å⁻³)	?, ?	?, ?	?, ?	?, ?

	(2_21)	(2_22)	(2_23)	(2_24)
Crystal data
Chemical formula	O₂Si	O₂Si	O₂Si	O₂Si
M_r	?	?	?	?
Crystal system, space group	?, Fm3m	?, Pm3m	?, Fm3m	?, Pm3m
Temperature (K)	?	?	?	?
a, b, c (Å)	31.52555, 31.52555, 31.52555	19.50871, 19.50871, 19.50871	32.82548, 32.82548, 32.82548	14.68960, 14.68960, 14.68960
α, β, γ (°)	90, 90, 90	90, 90, 90	90, 90, 90	90, 90, 90
V (Å³)	?	?	?	?
Z	?	?	?	?
Radiation type	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å
µ (mm⁻¹)	?	?	?	?
Crystal size (mm)	× ×	× ×	× ×	× ×

Data collection
Diffractometer	?	?	?	?
Absorption correction	?	?	?	?
No. of measured, independent and observed (?) reflections	?, ?, ?	?, ?, ?	?, ?, ?	?, ?, ?
R_int	?	?	?	?

Refinement
R[F² > 2σ(F²)], wR(F²), S	?, ?, ?	?, ?, ?	?, ?, ?	?, ?, ?
No. of reflections	?	?	?	?
No. of parameters	?	?	?	?
No. of restraints	?	?	?	?
Δρ_max, Δρ_min (e Å⁻³)	?, ?	?, ?	?, ?	?, ?

	(2_25)	(2_26)	(2_27)	(2_28)
Crystal data
Chemical formula	O₂Si	O₂Si	O₂Si	O₂Si
M_r	?	?	?	?
Crystal system, space group	?, Fm3m	?, Fm3m	?, Fm3m	?, Im3
Temperature (K)	?	?	?	?
a, b, c (Å)	30.18974, 30.18974, 30.18974	30.21510, 30.21510, 30.21510	27.54800, 27.54800, 27.54800	16.01550, 16.01550, 16.01550
α, β, γ (°)	90, 90, 90	90, 90, 90	90, 90, 90	90, 90, 90
V (Å³)	?	?	?	?
Z	?	?	?	?
Radiation type	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å
µ (mm⁻¹)	?	?	?	?
Crystal size (mm)	× ×	× ×	× ×	× ×

Data collection
Diffractometer	?	?	?	?
Absorption correction	?	?	?	?
No. of measured, independent and observed (?) reflections	?, ?, ?	?, ?, ?	?, ?, ?	?, ?, ?
R_int	?	?	?	?

Refinement
R[F² > 2σ(F²)], wR(F²), S	?, ?, ?	?, ?, ?	?, ?, ?	?, ?, ?
No. of reflections	?	?	?	?
No. of parameters	?	?	?	?
No. of restraints	?	?	?	?
Δρ_max, Δρ_min (e Å⁻³)	?, ?	?, ?	?, ?	?, ?

	(2_29)	(2_30)	(2_31)	(2_32)
Crystal data
Chemical formula	O₂Si	O₂Si	O₂Si	O₂Si
M_r	?	?	?	?
Crystal system, space group	?, Fd3c	?, Pn3m	?, R3m	?, Im3m
Temperature (K)	?	?	?	?
a, b, c (Å)	29.91716, 29.91716, 29.91716	15.38789, 15.38789, 15.38789	26.30283, 26.30283, 64.93137	24.92704, 24.92704, 24.92704
α, β, γ (°)	90, 90, 90	90, 90, 90	90, 90, 120	90, 90, 90
V (Å³)	?	?	?	?
Z	?	?	?	?
Radiation type	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å
µ (mm⁻¹)	?	?	?	?
Crystal size (mm)	× ×	× ×	× ×	× ×

Data collection
Diffractometer	?	?	?	?
Absorption correction	?	?	?	?
No. of measured, independent and observed (?) reflections	?, ?, ?	?, ?, ?	?, ?, ?	?, ?, ?
R_int	?	?	?	?

Refinement
R[F² > 2σ(F²)], wR(F²), S	?, ?, ?	?, ?, ?	?, ?, ?	?, ?, ?
No. of reflections	?	?	?	?
No. of parameters	?	?	?	?
No. of restraints	?	?	?	?
Δρ_max, Δρ_min (e Å⁻³)	?, ?	?, ?	?, ?	?, ?

	(2_33)	(2_34)	(2_35)	(2_36)
Crystal data
Chemical formula	O₂Si	O₂Si	O₂Si	O₂Si
M_r	?	?	?	?
Crystal system, space group	?, R3m	?, Im3m	?, Fd3m	?, Pm3m
Temperature (K)	?	?	?	?
a, b, c (Å)	13.17414, 13.17414, 32.35697	25.91834, 25.91834, 25.91834	30.84125, 30.84125, 30.84125	19.83415, 19.83415, 19.83415
α, β, γ (°)	90, 90, 120	90, 90, 90	90, 90, 90	90, 90, 90
V (Å³)	?	?	?	?
Z	?	?	?	?
Radiation type	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å
µ (mm⁻¹)	?	?	?	?
Crystal size (mm)	× ×	× ×	× ×	× ×

Data collection
Diffractometer	?	?	?	?
Absorption correction	?	?	?	?
No. of measured, independent and observed (?) reflections	?, ?, ?	?, ?, ?	?, ?, ?	?, ?, ?
R_int	?	?	?	?

Refinement
R[F² > 2σ(F²)], wR(F²), S	?, ?, ?	?, ?, ?	?, ?, ?	?, ?, ?
No. of reflections	?	?	?	?
No. of parameters	?	?	?	?
No. of restraints	?	?	?	?
Δρ_max, Δρ_min (e Å⁻³)	?, ?	?, ?	?, ?	?, ?

	(2_37)	(2_39)	(2_4)	(2_40)
Crystal data
Chemical formula	O₂Si	O₂Si	O₂Si	O₂Si
M_r	?	?	?	?
Crystal system, space group	?, Pn3m	?, P1	?, Im3m	?, R3m
Temperature (K)	?	?	?	?
a, b, c (Å)	19.68871, 19.68871, 19.68871	21.59403, 21.62598, 21.63699	24.55503, 24.55503, 24.55503	13.20840, 13.20840, 23.80341
α, β, γ (°)	90, 90, 90	90.12618, 89.95583, 90.07754	90, 90, 90	90, 90, 120
V (Å³)	?	?	?	?
Z	?	?	?	?
Radiation type	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å
µ (mm⁻¹)	?	?	?	?
Crystal size (mm)	× ×	× ×	× ×	× ×

Data collection
Diffractometer	?	?	?	?
Absorption correction	?	?	?	?
No. of measured, independent and observed (?) reflections	?, ?, ?	?, ?, ?	?, ?, ?	?, ?, ?
R_int	?	?	?	?

Refinement
R[F² > 2σ(F²)], wR(F²), S	?, ?, ?	?, ?, ?	?, ?, ?	?, ?, ?
No. of reflections	?	?	?	?
No. of parameters	?	?	?	?
No. of restraints	?	?	?	?
Δρ_max, Δρ_min (e Å⁻³)	?, ?	?, ?	?, ?	?, ?

	(2_41)	(2_42)	(2_43)	(2_44)
Crystal data
Chemical formula	O₂Si	O₂Si	O₂Si	O₂Si
M_r	?	?	?	?
Crystal system, space group	?, Im3m	?, Im3m	?, Fm3m	?, P43m
Temperature (K)	?	?	?	?
a, b, c (Å)	25.21274, 25.21274, 25.21274	20.02090, 20.02090, 20.02090	25.90396, 25.90396, 25.90396	11.31235, 11.31235, 11.31235
α, β, γ (°)	90, 90, 90	90, 90, 90	90, 90, 90	90, 90, 90
V (Å³)	?	?	?	?
Z	?	?	?	?
Radiation type	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å
µ (mm⁻¹)	?	?	?	?
Crystal size (mm)	× ×	× ×	× ×	× ×

Data collection
Diffractometer	?	?	?	?
Absorption correction	?	?	?	?
No. of measured, independent and observed (?) reflections	?, ?, ?	?, ?, ?	?, ?, ?	?, ?, ?
R_int	?	?	?	?

Refinement
R[F² > 2σ(F²)], wR(F²), S	?, ?, ?	?, ?, ?	?, ?, ?	?, ?, ?
No. of reflections	?	?	?	?
No. of parameters	?	?	?	?
No. of restraints	?	?	?	?
Δρ_max, Δρ_min (e Å⁻³)	?, ?	?, ?	?, ?	?, ?

	(2_45)	(2_46)	(2_47)	(2_48)
Crystal data
Chemical formula	O₂Si	O₂Si	O₂Si	O₂Si
M_r	?	?	?	?
Crystal system, space group	?, Pm3m	?, Pn3m	?, Pm3m	?, Pm3n
Temperature (K)	?	?	?	?
a, b, c (Å)	17.67861, 17.67861, 17.67861	15.49191, 15.49191, 15.49191	19.00033, 19.00033, 19.00033	16.76131, 16.76131, 16.76131
α, β, γ (°)	90, 90, 90	90, 90, 90	90, 90, 90	90, 90, 90
V (Å³)	?	?	?	?
Z	?	?	?	?
Radiation type	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å
µ (mm⁻¹)	?	?	?	?
Crystal size (mm)	× ×	× ×	× ×	× ×

Data collection
Diffractometer	?	?	?	?
Absorption correction	?	?	?	?
No. of measured, independent and observed (?) reflections	?, ?, ?	?, ?, ?	?, ?, ?	?, ?, ?
R_int	?	?	?	?

Refinement
R[F² > 2σ(F²)], wR(F²), S	?, ?, ?	?, ?, ?	?, ?, ?	?, ?, ?
No. of reflections	?	?	?	?
No. of parameters	?	?	?	?
No. of restraints	?	?	?	?
Δρ_max, Δρ_min (e Å⁻³)	?, ?	?, ?	?, ?	?, ?

	(2_5)	(2_50)	(2_51)	(2_52)
Crystal data
Chemical formula	O₂Si	O₂Si	O₂Si	O₂Si
M_r	?	?	?	?
Crystal system, space group	?, Im3m	?, P31m	?, P6₃/mcm	?, Pn3m
Temperature (K)	?	?	?	?
a, b, c (Å)	23.62521, 23.62521, 23.62521	12.33507, 12.33507, 8.60067	12.33404, 12.33404, 17.20428	16.75835, 16.75835, 16.75835
α, β, γ (°)	90, 90, 90	90, 90, 120	90, 90, 120	90, 90, 90
V (Å³)	?	?	?	?
Z	?	?	?	?
Radiation type	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å
µ (mm⁻¹)	?	?	?	?
Crystal size (mm)	× ×	× ×	× ×	× ×

Data collection
Diffractometer	?	?	?	?
Absorption correction	?	?	?	?
No. of measured, independent and observed (?) reflections	?, ?, ?	?, ?, ?	?, ?, ?	?, ?, ?
R_int	?	?	?	?

Refinement
R[F² > 2σ(F²)], wR(F²), S	?, ?, ?	?, ?, ?	?, ?, ?	?, ?, ?
No. of reflections	?	?	?	?
No. of parameters	?	?	?	?
No. of restraints	?	?	?	?
Δρ_max, Δρ_min (e Å⁻³)	?, ?	?, ?	?, ?	?, ?

	(2_53)	(2_54)	(2_55)	(2_56)
Crystal data
Chemical formula	O₂Si	O₂Si	O₂Si	O₂Si
M_r	?	?	?	?
Crystal system, space group	?, Pn3m	?, I4/mmm	?, P6₃/mcm	?, P31m
Temperature (K)	?	?	?	?
a, b, c (Å)	18.54480, 18.54480, 18.54480	14.84377, 14.84377, 20.07815	13.75624, 13.75624, 19.27269	13.70028, 13.70028, 9.26856
α, β, γ (°)	90, 90, 90	90, 90, 90	90, 90, 120	90, 90, 120
V (Å³)	?	?	?	?
Z	?	?	?	?
Radiation type	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å
µ (mm⁻¹)	?	?	?	?
Crystal size (mm)	× ×	× ×	× ×	× ×

Data collection
Diffractometer	?	?	?	?
Absorption correction	?	?	?	?
No. of measured, independent and observed (?) reflections	?, ?, ?	?, ?, ?	?, ?, ?	?, ?, ?
R_int	?	?	?	?

Refinement
R[F² > 2σ(F²)], wR(F²), S	?, ?, ?	?, ?, ?	?, ?, ?	?, ?, ?
No. of reflections	?	?	?	?
No. of parameters	?	?	?	?
No. of restraints	?	?	?	?
Δρ_max, Δρ_min (e Å⁻³)	?, ?	?, ?	?, ?	?, ?

	(2_57)	(2_58)	(2_59)	(2_6)
Crystal data
Chemical formula	O₂Si	O₂Si	O₂Si	O₂Si
M_r	?	?	?	?
Crystal system, space group	?, I4/mmm	?, I4/mmm	?, P4/nmm	?, Pn3m
Temperature (K)	?	?	?	?
a, b, c (Å)	14.09929, 14.09929, 15.54349	13.52645, 13.52645, 20.63851	13.51327, 13.51327, 10.33188	19.22650, 19.22650, 19.22650
α, β, γ (°)	90, 90, 90	90, 90, 90	90, 90, 90	90, 90, 90
V (Å³)	?	?	?	?
Z	?	?	?	?
Radiation type	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å
µ (mm⁻¹)	?	?	?	?
Crystal size (mm)	× ×	× ×	× ×	× ×

Data collection
Diffractometer	?	?	?	?
Absorption correction	?	?	?	?
No. of measured, independent and observed (?) reflections	?, ?, ?	?, ?, ?	?, ?, ?	?, ?, ?
R_int	?	?	?	?

Refinement
R[F² > 2σ(F²)], wR(F²), S	?, ?, ?	?, ?, ?	?, ?, ?	?, ?, ?
No. of reflections	?	?	?	?
No. of parameters	?	?	?	?
No. of restraints	?	?	?	?
Δρ_max, Δρ_min (e Å⁻³)	?, ?	?, ?	?, ?	?, ?

	(2_60)	(2_61)	(2_62)	(2_63)
Crystal data
Chemical formula	O₂Si	O₂Si	O₂Si	O₂Si
M_r	?	?	?	?
Crystal system, space group	?, Im3m	?, I4₁/amd	?, Pm3m	?, I4m2
Temperature (K)	?	?	?	?
a, b, c (Å)	17.93196, 17.93196, 17.93196	16.38749, 16.38749, 10.94409	14.59852, 14.59852, 14.59852	12.61418, 12.61418, 9.44863
α, β, γ (°)	90, 90, 90	90, 90, 90	90, 90, 90	90, 90, 90
V (Å³)	?	?	?	?
Z	?	?	?	?
Radiation type	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å
µ (mm⁻¹)	?	?	?	?
Crystal size (mm)	× ×	× ×	× ×	× ×

Data collection
Diffractometer	?	?	?	?
Absorption correction	?	?	?	?
No. of measured, independent and observed (?) reflections	?, ?, ?	?, ?, ?	?, ?, ?	?, ?, ?
R_int	?	?	?	?

Refinement
R[F² > 2σ(F²)], wR(F²), S	?, ?, ?	?, ?, ?	?, ?, ?	?, ?, ?
No. of reflections	?	?	?	?
No. of parameters	?	?	?	?
No. of restraints	?	?	?	?
Δρ_max, Δρ_min (e Å⁻³)	?, ?	?, ?	?, ?	?, ?

	(2_64)	(2_65)	(2_67)	(2_68)
Crystal data
Chemical formula	O₂Si	O₂Si	O₂Si	O₂Si
M_r	?	?	?	?
Crystal system, space group	?, Pm3m	?, Ia3	?, Ia3d	?, I4₁/amd
Temperature (K)	?	?	?	?
a, b, c (Å)	18.34185, 18.34185, 18.34185	18.03111, 18.03111, 18.03111	19.95204, 19.95204, 19.95204	15.10434, 15.10434, 10.72743
α, β, γ (°)	90, 90, 90	90, 90, 90	90, 90, 90	90, 90, 90
V (Å³)	?	?	?	?
Z	?	?	?	?
Radiation type	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å
µ (mm⁻¹)	?	?	?	?
Crystal size (mm)	× ×	× ×	× ×	× ×

Data collection
Diffractometer	?	?	?	?
Absorption correction	?	?	?	?
No. of measured, independent and observed (?) reflections	?, ?, ?	?, ?, ?	?, ?, ?	?, ?, ?
R_int	?	?	?	?

Refinement
R[F² > 2σ(F²)], wR(F²), S	?, ?, ?	?, ?, ?	?, ?, ?	?, ?, ?
No. of reflections	?	?	?	?
No. of parameters	?	?	?	?
No. of restraints	?	?	?	?
Δρ_max, Δρ_min (e Å⁻³)	?, ?	?, ?	?, ?	?, ?

	(2_69)	(2_7)	(2_70)	(2_71)
Crystal data
Chemical formula	O₂Si	O₂Si	O₂Si	O₂Si
M_r	?	?	?	?
Crystal system, space group	?, R3m	?, P43m	?, Pm3m	?, P2₁3
Temperature (K)	?	?	?	?
a, b, c (Å)	16.68529, 16.68529, 20.95542	14.07848, 14.07848, 14.07848	13.89397, 13.89397, 13.89397	14.02981, 14.02981, 14.02981
α, β, γ (°)	90, 90, 120	90, 90, 90	90, 90, 90	90, 90, 90
V (Å³)	?	?	?	?
Z	?	?	?	?
Radiation type	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å
µ (mm⁻¹)	?	?	?	?
Crystal size (mm)	× ×	× ×	× ×	× ×

Data collection
Diffractometer	?	?	?	?
Absorption correction	?	?	?	?
No. of measured, independent and observed (?) reflections	?, ?, ?	?, ?, ?	?, ?, ?	?, ?, ?
R_int	?	?	?	?

Refinement
R[F² > 2σ(F²)], wR(F²), S	?, ?, ?	?, ?, ?	?, ?, ?	?, ?, ?
No. of reflections	?	?	?	?
No. of parameters	?	?	?	?
No. of restraints	?	?	?	?
Δρ_max, Δρ_min (e Å⁻³)	?, ?	?, ?	?, ?	?, ?

	(2_73)	(2_74)	(2_75)	(2_76)
Crystal data
Chemical formula	O₂Si	O₂Si	O₂Si	O₂Si
M_r	?	?	?	?
Crystal system, space group	?, Fd3m	?, Fm3m	?, Fd3m	?, P43m
Temperature (K)	?	?	?	?
a, b, c (Å)	29.61840, 29.61840, 29.61840	30.48719, 30.48719, 30.48719	25.93681, 25.93681, 25.93681	13.34184, 13.34184, 13.34184
α, β, γ (°)	90, 90, 90	90, 90, 90	90, 90, 90	90, 90, 90
V (Å³)	?	?	?	?
Z	?	?	?	?
Radiation type	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å
µ (mm⁻¹)	?	?	?	?
Crystal size (mm)	× ×	× ×	× ×	× ×

Data collection
Diffractometer	?	?	?	?
Absorption correction	?	?	?	?
No. of measured, independent and observed (?) reflections	?, ?, ?	?, ?, ?	?, ?, ?	?, ?, ?
R_int	?	?	?	?

Refinement
R[F² > 2σ(F²)], wR(F²), S	?, ?, ?	?, ?, ?	?, ?, ?	?, ?, ?
No. of reflections	?	?	?	?
No. of parameters	?	?	?	?
No. of restraints	?	?	?	?
Δρ_max, Δρ_min (e Å⁻³)	?, ?	?, ?	?, ?	?, ?

	(2_77)	(2_78)	(2_79)	(2_8)
Crystal data
Chemical formula	O₂Si	O₂Si	O₂Si	O₂Si
M_r	?	?	?	?
Crystal system, space group	?, Pn3m	?, P6₃/mmc	?, Im3m	?, Im3m
Temperature (K)	?	?	?	?
a, b, c (Å)	15.57873, 15.57873, 15.57873	13.54790, 13.54790, 19.35029	21.24240, 21.24240, 21.24240	29.90458, 29.90458, 29.90458
α, β, γ (°)	90, 90, 90	90, 90, 120	90, 90, 90	90, 90, 90
V (Å³)	?	?	?	?
Z	?	?	?	?
Radiation type	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å
µ (mm⁻¹)	?	?	?	?
Crystal size (mm)	× ×	× ×	× ×	× ×

Data collection
Diffractometer	?	?	?	?
Absorption correction	?	?	?	?
No. of measured, independent and observed (?) reflections	?, ?, ?	?, ?, ?	?, ?, ?	?, ?, ?
R_int	?	?	?	?

Refinement
R[F² > 2σ(F²)], wR(F²), S	?, ?, ?	?, ?, ?	?, ?, ?	?, ?, ?
No. of reflections	?	?	?	?
No. of parameters	?	?	?	?
No. of restraints	?	?	?	?
Δρ_max, Δρ_min (e Å⁻³)	?, ?	?, ?	?, ?	?, ?

	(2_80)	(2_81)	(2_82)	(2_83)
Crystal data
Chemical formula	O₂Si	O₂Si	O₂Si	O₂Si
M_r	?	?	?	?
Crystal system, space group	?, Im3m	?, I4/mmm	?, Pn3m	?, R3m
Temperature (K)	?	?	?	?
a, b, c (Å)	18.09381, 18.09381, 18.09381	13.99930, 13.99930, 10.20513	15.82403, 15.82403, 15.82403	12.97857, 12.97857, 22.46097
α, β, γ (°)	90, 90, 90	90, 90, 90	90, 90, 90	90, 90, 120
V (Å³)	?	?	?	?
Z	?	?	?	?
Radiation type	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å
µ (mm⁻¹)	?	?	?	?
Crystal size (mm)	× ×	× ×	× ×	× ×

Data collection
Diffractometer	?	?	?	?
Absorption correction	?	?	?	?
No. of measured, independent and observed (?) reflections	?, ?, ?	?, ?, ?	?, ?, ?	?, ?, ?
R_int	?	?	?	?

Refinement
R[F² > 2σ(F²)], wR(F²), S	?, ?, ?	?, ?, ?	?, ?, ?	?, ?, ?
No. of reflections	?	?	?	?
No. of parameters	?	?	?	?
No. of restraints	?	?	?	?
Δρ_max, Δρ_min (e Å⁻³)	?, ?	?, ?	?, ?	?, ?

	(2_84)	(2_85)	(2_86)	(2_87)
Crystal data
Chemical formula	O₂Si	O₂Si	O₂Si	O₂Si
M_r	?	?	?	?
Crystal system, space group	?, P6₃/mmc	?, I4/mmm	?, P3m1	?, P6₃/mmc
Temperature (K)	?	?	?	?
a, b, c (Å)	12.98872, 12.98872, 14.94361	13.28124, 13.28124, 15.48753	12.79309, 12.79309, 10.04903	12.79818, 12.79818, 20.07056
α, β, γ (°)	90, 90, 120	90, 90, 90	90, 90, 120	90, 90, 120
V (Å³)	?	?	?	?
Z	?	?	?	?
Radiation type	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å
µ (mm⁻¹)	?	?	?	?
Crystal size (mm)	× ×	× ×	× ×	× ×

Data collection
Diffractometer	?	?	?	?
Absorption correction	?	?	?	?
No. of measured, independent and observed (?) reflections	?, ?, ?	?, ?, ?	?, ?, ?	?, ?, ?
R_int	?	?	?	?

Refinement
R[F² > 2σ(F²)], wR(F²), S	?, ?, ?	?, ?, ?	?, ?, ?	?, ?, ?
No. of reflections	?	?	?	?
No. of parameters	?	?	?	?
No. of restraints	?	?	?	?
Δρ_max, Δρ_min (e Å⁻³)	?, ?	?, ?	?, ?	?, ?

	(2_88)	(2_89)	(2_9)	(2_90)
Crystal data
Chemical formula	O₂Si	O₂Si	O₂Si	O₂Si
M_r	?	?	?	?
Crystal system, space group	?, P4/nmm	?, P6₃/mmc	?, R3m	?, R3m
Temperature (K)	?	?	?	?
a, b, c (Å)	13.51990, 13.51990, 7.61151	12.91224, 12.91224, 15.10509	20.68706, 20.68706, 10.74704	12.72594, 12.72594, 30.36777
α, β, γ (°)	90, 90, 90	90, 90, 120	90, 90, 120	90, 90, 120
V (Å³)	?	?	?	?
Z	?	?	?	?
Radiation type	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å
µ (mm⁻¹)	?	?	?	?
Crystal size (mm)	× ×	× ×	× ×	× ×

Data collection
Diffractometer	?	?	?	?
Absorption correction	?	?	?	?
No. of measured, independent and observed (?) reflections	?, ?, ?	?, ?, ?	?, ?, ?	?, ?, ?
R_int	?	?	?	?

Refinement
R[F² > 2σ(F²)], wR(F²), S	?, ?, ?	?, ?, ?	?, ?, ?	?, ?, ?
No. of reflections	?	?	?	?
No. of parameters	?	?	?	?
No. of restraints	?	?	?	?
Δρ_max, Δρ_min (e Å⁻³)	?, ?	?, ?	?, ?	?, ?

	(2_91)	(2_92)	(2_93)	(2_94)
Crystal data
Chemical formula	O₂Si	O₂Si	O₂Si	O₂Si
M_r	?	?	?	?
Crystal system, space group	?, I4/mcm	?, P4/nbm	?, Im3m	?, C2
Temperature (K)	?	?	?	?
a, b, c (Å)	13.97677, 13.97677, 19.19531	13.94895, 13.94895, 9.24965	17.26967, 17.26967, 17.26967	29.43823, 29.38405, 20.79885
α, β, γ (°)	90, 90, 90	90, 90, 90	90, 90, 90	90, 90, 90
V (Å³)	?	?	?	?
Z	?	?	?	?
Radiation type	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å
µ (mm⁻¹)	?	?	?	?
Crystal size (mm)	× ×	× ×	× ×	× ×

Data collection
Diffractometer	?	?	?	?
Absorption correction	?	?	?	?
No. of measured, independent and observed (?) reflections	?, ?, ?	?, ?, ?	?, ?, ?	?, ?, ?
R_int	?	?	?	?

Refinement
R[F² > 2σ(F²)], wR(F²), S	?, ?, ?	?, ?, ?	?, ?, ?	?, ?, ?
No. of reflections	?	?	?	?
No. of parameters	?	?	?	?
No. of restraints	?	?	?	?
Δρ_max, Δρ_min (e Å⁻³)	?, ?	?, ?	?, ?	?, ?

	(2_95)	(2_96)	(2_97)	(2_98)
Crystal data
Chemical formula	O₂Si	O₂Si	O₂Si	O₂Si
M_r	?	?	?	?
Crystal system, space group	?, I4/mmm	?, Im3	?, Pm3n	?, P4₁32
Temperature (K)	?	?	?	?
a, b, c (Å)	12.20584, 12.20584, 19.17938	16.44133, 16.44133, 16.44133	16.19734, 16.19734, 16.19734	11.56424, 11.56424, 11.56424
α, β, γ (°)	90, 90, 90	90, 90, 90	90, 90, 90	90, 90, 90
V (Å³)	?	?	?	?
Z	?	?	?	?
Radiation type	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å
µ (mm⁻¹)	?	?	?	?
Crystal size (mm)	× ×	× ×	× ×	× ×

Data collection
Diffractometer	?	?	?	?
Absorption correction	?	?	?	?
No. of measured, independent and observed (?) reflections	?, ?, ?	?, ?, ?	?, ?, ?	?, ?, ?
R_int	?	?	?	?

Refinement
R[F² > 2σ(F²)], wR(F²), S	?, ?, ?	?, ?, ?	?, ?, ?	?, ?, ?
No. of reflections	?	?	?	?
No. of parameters	?	?	?	?
No. of restraints	?	?	?	?
Δρ_max, Δρ_min (e Å⁻³)	?, ?	?, ?	?, ?	?, ?

	(2_99)
Crystal data
Chemical formula	O₂Si
M_r	?
Crystal system, space group	?, Pm3
Temperature (K)	?
a, b, c (Å)	12.81712, 12.81712, 12.81712
α, β, γ (°)	90, 90, 90
V (Å³)	?
Z	?
Radiation type	?, λ = ? Å
µ (mm⁻¹)	?
Crystal size (mm)	× ×

Data collection
Diffractometer	?
Absorption correction	?
No. of measured, independent and observed (?) reflections	?, ?, ?
R_int	?

Refinement
R[F² > 2σ(F²)], wR(F²), S	?, ?, ?
No. of reflections	?
No. of parameters	?
No. of restraints	?
Δρ_max, Δρ_min (e Å⁻³)	?, ?

Footnotes

¹Supplementary data for this paper are available from the IUCr electronic archives (Reference: BK5018 ). Services for accessing these data are described at the back of the journal.

Acknowledgements

We are grateful to the EPSRC (U.K.) and to the Leverhulme Trust for support, and to the Portuguese Foundation for Science and Technology (FCT) for the Ph.D. scholarship No. SFRH/BD/3024/2000 to F.A.A.P.

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STRUCTURAL SCIENCE
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ISSN: 2052-5206

Volume 61| Part 3| June 2005| Pages 263-279

doi:10.1107/S0108768105013340

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research papers\(\def\hfill{\hskip 5em}\def\hfil{\hskip 3em}\def\eqno#1{\hfil {#1}}\)

Hypothetical binodal zeolitic frameworks

1. Introduction

2. Energy minimization

2.1. The feasibility factor

3. Results and discussion

3.1. ABC-6 family

3.2. [3256] family

3.3. AWW family

3.4. Supercage family

3.5. SAS family

3.6. [4258] family

3.7. AST family

3.8. D8R family

3.9. AFY family

3.10. D6R family

3.11. Three- and four-ring family

3.12. [3243] D3R family

3.13. Three-ring family

3.14. [34] family

3.15. Orphan structures

4. Conclusions

Supporting information

Footnotes

Acknowledgements

References

research papers

3.2. [3²5⁶] family

3.6. [4²5⁸] family

3.12. [3²4³] D3R family

3.14. [3⁴] family