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inorganic compounds\(\def\hfill{\hskip 5em}\def\hfil{\hskip 3em}\def\eqno#1{\hfil {#1}}\)

Journal logoCRYSTALLOGRAPHIC
COMMUNICATIONS
ISSN: 2056-9890
Volume 66| Part 12| December 2010| Page i81
https://doi.org/10.1107/S1600536810046283

Dibarium tricadmium bis­­muthide(-I,-III) oxide, Ba2Cd3−δBi3O

Sheng-Qing Xiaa,b and Svilen Bobeva*

aDepartment of Chemistry and Biochemistry, University of Delaware, Newark, DE 19716, USA, and bState Key Laboratory of Crystal Materials, Institute of Crystal Materials, Shandong University, Jinan, Shandong 250100, People's Republic of China
*Correspondence e-mail: sbobev@mail.chem.udel.edu

(Received 28 October 2010; accepted 9 November 2010; online 17 November 2010)

Ba2Cd2.13Bi3O, a new bis­muthide(-I,-III) oxide, crystallizes with a novel body-centered tetra­gonal structure (Pearson code tI36). The crystal structure contains eight crystallographically unique sites in the asymmetric unit, all on special positions. Two Ba, one Cd and two Bi atoms have site symmetry 4mm, the third Bi atom has mmm. and the O atom has [\overline{4}]m2 symmetry; the second Cd site (2mm. symmetry) is not fully occupied. The layered structure is complex and can be considered as an inter­growth of two types of slabs, viz. BaCdBiO with the ZrCuSiAs type and BaCd2Bi2 with the CeMg2Si2 type.

Related literature

Isotypic compounds are not known; however, there are several compounds whose structures are based on fused CdBi4 tetra­hedral fragments, including BaCdBi2 (Brechtel et al., 1981[Brechtel, E., Cordier, G. & Schäfer, H. (1981). J. Less Common Met. 79, 131-136.]), Ba11Cd8Bi14 (Xia & Bobev, 2006a[Xia, S.-Q. & Bobev, S. (2006a). Inorg. Chem. 45, 7126-7132.]), Eu10Cd8Bi12 (Xia & Bobev, 2007[Xia, S.-Q. & Bobev, S. (2007). Chem. Asian J. 2, 619-624.]), Sr21Cd4Bi18 (Xia & Bobev, 2008[Xia, S.-Q. & Bobev, S. (2008). Inorg. Chem. 47, 1919-1921.]). Condensed trigonal CdBi5 bi-pyramids and distorted CdBi6 octa­hedra are known for Ba2Cd3Bi4 (Cordier et al., 1982[Cordier, G., Woll, P. & Schäfer, H. (1982). J. Less Common Met. 86, 129-134.]; Xia & Bobev, 2006b[Xia, S.-Q. & Bobev, S. (2006b). J. Solid State Chem. 179, 3371-3377.]). The serendipitous discovery of the title compound was the result of a systematic study of the Ba—Cd—Bi system, inspired from the identification of Ba3Cd2Sb4 (Saparov et al., 2008[Saparov, B., Xia, S.-Q. & Bobev, S. (2008). Inorg. Chem. 47, 11237-11244.]). The compound BaCdSbF (Saparov & Bobev, 2010[Saparov, B. & Bobev, S. (2010). Dalton Trans. doi:10.1039/c0dt00595a.]) is an example of a structure that epitomizes the BaCdBiO slabs. Recently, the idea that inter­metallic oxide-pnictides and fluoride-pnictides could be a widespread class of quaternary solids has been discussed on the examples of Ba5Cd2Sb5Ox (0.5<x<0.7) and Ba5Cd2Sb5F (Saparov & Bobev, 2010[Saparov, B. & Bobev, S. (2010). Dalton Trans. doi:10.1039/c0dt00595a.]). Theoretical considerations of non-classical electron-rich networks of the pnictogen elements is proved by Papoian & Hoffmann (2000[Papoian, G. A. & Hoffmann, R. (2000). Angew. Chem. Int. Ed. 39, 2408-2448.]). For standardization of the atomic coord­in­ates, the program STRUCTURE-TIDY was used (Gelato & Parthé, 1987)[Gelato, L. M. & Parthé, E. (1987). J. Appl. Cryst. 20, 139-143.]. For further information on structure types among inter­metallic phases, we refer to Pearson's Handbook (Villars & Calvert, 1991[Villars, P. & Calvert, L. D. (1991). Pearson's Handbook of Crystallographic Data for Intermetallic Compounds, 2nd ed. Materials Park, Ohio, USA: American Society for Metals.]).

Experimental

Crystal data

  • Ba2Cd2.13Bi3O

  • Mr = 1148.47

  • Tetragonal, I 4/m m m

  • a = 4.7396 (4) Å

  • c = 43.601 (7) Å

  • V = 979.5 (2) Å3

  • Z = 4

  • Mo Kα radiation

  • μ = 66.05 mm−1

  • T = 120 K

  • 0.05 × 0.05 × 0.02 mm
Data collection

  • Bruker SMART APEX diffractometer

  • Absorption correction: multi-scan (SADABS; Bruker, 2002[Bruker (2002). SMART, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.]) Tmin = 0.137, Tmax = 0.352

  • 5274 measured reflections

  • 433 independent reflections

  • 386 reflections with I > 2σ(I)

  • Rint = 0.066
Refinement

  • R[F2 > 2σ(F2)] = 0.032

  • wR(F2) = 0.073

  • S = 1.22

  • 433 reflections

  • 25 parameters

  • Δρmax = 4.75 e Å−3

  • Δρmin = −1.93 e Å−3

Data collection: SMART (Bruker, 2002[Bruker (2002). SMART, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.]); cell refinement: SAINT (Bruker, 2002[Bruker (2002). SMART, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.]); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Sheldrick, 2008)[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]; program(s) used to refine structure: SHELXTL; molecular graphics: XP in SHELXTL and CrystalMaker (CrystalMaker, 2009[CrystalMaker (2009). CrystalMaker. CrystalMaker Software Ltd, Bicester, England.]); software used to prepare mat­erial for publication: SHELXTL.

Supporting information

Crystal structure: contains datablocks I, global. DOI: https://doi.org/10.1107/S1600536810046283/wm2421sup1.cif

Structure factors: contains datablock I. DOI: https://doi.org/10.1107/S1600536810046283/wm2421Isup2.hkl

checkCIF report


Comment top

Our previous work in the A–Cd–Bi systems, where the symbol 'A' is used to denote Ca, Sr, Ba, Eu, and Yb, led to the identification of several novel compounds such as Ba11Cd8Bi14 (Xia & Bobev, 2006a), Eu10Cd8Bi12 (Xia & Bobev, 2007), Sr21Cd4Bi18 (Xia & Bobev, 2008), among others. During these exploratory investigations, a new phase was serendipitously discovered. Upon subsequent structural work by means of single-crystal X-ray diffraction, it turned out to be the quaternary bismuthide(-I,-III) oxide Ba2Cd2.13Bi3O. It crystallizes in space group I4/mmm in what appears to be a structure with a previously unreported structure type.

The crystal structure of the title compound is shown schematically in Figure 1. In this representation, the layered nature of the structure and the basic building blocks are emphasized. As seen from the plot, it can be readily described as consisting of PbO-type layers of fused [CdBi4] tetrahedra, running parallel to the ab plane and which are alternately stacked along the c axis with BaO slabs and Bi square-nets (Figure 1). The actual structure is more complicated due to the partially occupied Cd2 site. The Cd2 atoms cap the Bi square-nets from above and below and link these fragments to the CdBi slabs. Figure 2 shows a representation with anisotropic displacement ellipsoids.

The observed Cd–Bi (from 2.9688 (14) to 3.0565 (14) Å) and Bi–Bi distances (3.3514 (3) Å) are comparable to those reported for other cadmium-bismuthides such as BaCdBi2 (Brechtel et al., 1981), Ba11Cd8Bi14 (Xia & Bobev, 2006a), Eu10Cd8Bi12 (Xia & Bobev, 2007), Sr21Cd4Bi18 (Xia & Bobev, 2008), Ba2Cd3Bi4 (Cordier et al., 1982; Xia & Bobev, 2006b). The Cd–Bi distances involving the Cd2 atoms are shorter, but due to the very low occupancy of the Cd site (close to 1/8 occupied), the physical significance of such contacts is hard to be rationalized. The Ba–O contacts (2.6736 (14) Å) match well the recently reported Ba–O distances for Ba5Cd2Sb5Ox (0.5<x<0.7) (Saparov & Bobev, 2010).

Being a new structure type, it is important to relate the structure of the title compound to the structure(s) of previously reported phases with known structure types (Villars & Calvert, 1991). A good starting point for a discussion is BaCdBi2 (Brechtel et al., 1981), reported with the ZrAl3 type (Villars & Calvert, 1991). Coincidentally, BaCdBi2 also crystallizes in space group I4/mmm and with cell parameters a = 4.77 Å and c = 23.6 Å. This structure features the very same PbO-type CdBi layers, stacked along the c-axis in alternating order with Bi square-nets. Not considering the partially occupied Cd2 site (for simplicity), one can then immediately reason that replacing every other BaBi slab in BaCdBi2 with a BaO slab will yield a hypothetical Ba2Cd2Bi3O compound. The latter can be considered as a super-structure of BaCdBi2 with doubled periodicity along the stacking detection, i.e., the c axis. Another way to relate the structure under consideration to other structure types is to consider the Cd2 site fully occupied and rationalize the structure of such an ordered Ba2Cd3Bi3O compound as an intergrowth of two types of slabs – BaCdBiO with the ZrCuSiAs type and BaCd2Bi2 with the CeMg2Si2 type, respectively. This line of thinking is schematically illustrated in Figure 1.

Related literature top

Isotypic compounds are not known; however, there are several compounds whose structures are based on fused CdBi4 tetrahedral fragments, including BaCdBi2 (Brechtel et al., 1981), Ba11Cd8Bi14 (Xia & Bobev, 2006a), Eu10Cd8Bi12 (Xia & Bobev, 2007), Sr21Cd4Bi18 (Xia & Bobev, 2008). Condensed trigonal CdBi5 bi-pyramids and distorted CdBi6 octahedra are known for Ba2Cd3Bi4 (Cordier et al., 1982; Xia & Bobev, 2006b). The serendipitous discovery of the title compound was the result of a systematic study of the Ba—Cd—Bi system, inspired from the identification of Ba3Cd2Sb4 (Saparov et al., 2008). The compound BaCdSbF (Saparov & Bobev, 2010) is an example of a structure that epitomizes the BaCdBiO slabs. Recently, the idea that intermetallic oxide-pnictides and fluoride-pnictides could be a widespread class of quaternary solids has been discussed on the examples of Ba5Cd2Sb5Ox (0.5<x<0.7) and Ba5Cd2Sb5F (Saparov & Bobev, 2010). Theoretical considerations of non-classical electron-rich networks of the pnictigen elements is proved by Papoian & Hoffmann (2000). For standardization of the atomic coordinates, the program STRUCTURE-TIDY was used (Gelato & Parthé, 1987). For further information on structure types among intermetallic phases, we refer to Pearson's Handbook (Villars & Calvert, 1991).

Experimental top

Handling of the reagents was done in an argon-filled glove box or under vacuum. All metals were with a stated purity higher than 99.9% (metal basis). They were purchased from Alfa, kept in a glove box, and were used as received.

The flux reaction was carried out in a 2 cm3 alumina crucible, using a mixture of elemental Ba and Cd in a molar ratio 3 : 2 and ca 2.1 grams of Bi. The reaction was aimed at growing crystals of Ba3Cd2Bi4, a hitherto unknown phase with the Ba3Cd2Sb4 structure (Saparov et al., 2008), using excess of bismuth as a metal flux. The crucible was subsequently enclosed and flame-sealed in an evacuated fused silica ampoule, and then was heated at 200Kh-1 to 973 K, homogenized at 973 K for 20 h, cooled at a rate of -5Kh-1 to 723 K, where the excess Bi was removed by decanting it, leaving behind some irregularly shaped silver pieces and a few dark-to-black plates. The former were confirmed (via single-crystal and powder X-ray diffraction) to be Ba2Cd3Bi4 (Xia & Bobev, 2006b) and the latter turned out to be the title compound.

After the structure of the new compound was solved from single-crystal X-ray diffraction data, it was realized that an unadventurous exposure of the starting materials to air has led to the formation of Ba2Cd2.13Bi3O (minor product), alongside the intermetallic phase (major product). Subsequent attempts to produce Ba2Cd2.13Bi3O in quantitative yields from reactions of Ba, Cd, Bi and BaO2 (Acros, 95%) were not successful, suggesting it might be a metastable phase.

Refinement top

The observed reflections satisfied the systematic extinction conditions for a body-centered cell, and the centrosymmetric space group I4/mmm (No. 139) was chosen based on intensity statistics. The structure was successfully solved by direct methods, which located six atomic positions – the two alkaline-earth metals, the three Bi atoms and one Cd atom. Subsequent structure refinements by full matrix least-squares methods on F2 showed the location of the oxygen atom in a tetrahedral void of Ba atoms with Ba–O distances of 2.6736 (14) Å. The difference Fourier map, however, also showed a residual peak of about 15 e- Å-3, located ca. 2.7 Å away from Bi. At first, we attempted to refine this as oxygen, however, there were serious problems with this model: 1) the electron density was much higher than a fully occupied O2-; 2) such coordination is inconsistent with the bonding requirements of oxygen; 3) the electron count was clearly implausible, viz. (Ba2+)2(Cd2+)2(Bi3-)2(Bi1-)(O2-)2. Here, the polyanionic networks features bismuth in two different coordination modes, which require different formal charges. The Bi atoms in the square-net are hypervalent, thus formally Bi1-, as analyzed computationally elsewhere (Papoian & Hoffmann, 2000). Therefore, this additional site was modeled as a partially occupied Cd atom (Cd2). The formal electron count taking into account the ca. 1/8 occupied Cd2 site is then (Ba2+)2(Cd2+)2.13(Bi3-)2(Bi1-)(O2-), rendering this model much more reasonable (despite the shortcoming of the shorter Cd2–Bi distances, vide supra)

The occupancy of Cd2 was fixed at 12.5%. After including the partially occupied Cd2 site, the refinement converged at low residuals, accompanied with a flat final difference Fourier map - the maximum residual electron density lies 0.74 Å from Bi1, and the minimum residual electron density lies 2.33 Å from O.

In the final refinement cycles, all atoms were refined with anisotropic displacement parameters and with coordinates standardized using the software STRUCTURE-TIDY (Gelato & Parthε, 1987).

Structure description top

Our previous work in the A–Cd–Bi systems, where the symbol 'A' is used to denote Ca, Sr, Ba, Eu, and Yb, led to the identification of several novel compounds such as Ba11Cd8Bi14 (Xia & Bobev, 2006a), Eu10Cd8Bi12 (Xia & Bobev, 2007), Sr21Cd4Bi18 (Xia & Bobev, 2008), among others. During these exploratory investigations, a new phase was serendipitously discovered. Upon subsequent structural work by means of single-crystal X-ray diffraction, it turned out to be the quaternary bismuthide(-I,-III) oxide Ba2Cd2.13Bi3O. It crystallizes in space group I4/mmm in what appears to be a structure with a previously unreported structure type.

The crystal structure of the title compound is shown schematically in Figure 1. In this representation, the layered nature of the structure and the basic building blocks are emphasized. As seen from the plot, it can be readily described as consisting of PbO-type layers of fused [CdBi4] tetrahedra, running parallel to the ab plane and which are alternately stacked along the c axis with BaO slabs and Bi square-nets (Figure 1). The actual structure is more complicated due to the partially occupied Cd2 site. The Cd2 atoms cap the Bi square-nets from above and below and link these fragments to the CdBi slabs. Figure 2 shows a representation with anisotropic displacement ellipsoids.

The observed Cd–Bi (from 2.9688 (14) to 3.0565 (14) Å) and Bi–Bi distances (3.3514 (3) Å) are comparable to those reported for other cadmium-bismuthides such as BaCdBi2 (Brechtel et al., 1981), Ba11Cd8Bi14 (Xia & Bobev, 2006a), Eu10Cd8Bi12 (Xia & Bobev, 2007), Sr21Cd4Bi18 (Xia & Bobev, 2008), Ba2Cd3Bi4 (Cordier et al., 1982; Xia & Bobev, 2006b). The Cd–Bi distances involving the Cd2 atoms are shorter, but due to the very low occupancy of the Cd site (close to 1/8 occupied), the physical significance of such contacts is hard to be rationalized. The Ba–O contacts (2.6736 (14) Å) match well the recently reported Ba–O distances for Ba5Cd2Sb5Ox (0.5<x<0.7) (Saparov & Bobev, 2010).

Being a new structure type, it is important to relate the structure of the title compound to the structure(s) of previously reported phases with known structure types (Villars & Calvert, 1991). A good starting point for a discussion is BaCdBi2 (Brechtel et al., 1981), reported with the ZrAl3 type (Villars & Calvert, 1991). Coincidentally, BaCdBi2 also crystallizes in space group I4/mmm and with cell parameters a = 4.77 Å and c = 23.6 Å. This structure features the very same PbO-type CdBi layers, stacked along the c-axis in alternating order with Bi square-nets. Not considering the partially occupied Cd2 site (for simplicity), one can then immediately reason that replacing every other BaBi slab in BaCdBi2 with a BaO slab will yield a hypothetical Ba2Cd2Bi3O compound. The latter can be considered as a super-structure of BaCdBi2 with doubled periodicity along the stacking detection, i.e., the c axis. Another way to relate the structure under consideration to other structure types is to consider the Cd2 site fully occupied and rationalize the structure of such an ordered Ba2Cd3Bi3O compound as an intergrowth of two types of slabs – BaCdBiO with the ZrCuSiAs type and BaCd2Bi2 with the CeMg2Si2 type, respectively. This line of thinking is schematically illustrated in Figure 1.

Isotypic compounds are not known; however, there are several compounds whose structures are based on fused CdBi4 tetrahedral fragments, including BaCdBi2 (Brechtel et al., 1981), Ba11Cd8Bi14 (Xia & Bobev, 2006a), Eu10Cd8Bi12 (Xia & Bobev, 2007), Sr21Cd4Bi18 (Xia & Bobev, 2008). Condensed trigonal CdBi5 bi-pyramids and distorted CdBi6 octahedra are known for Ba2Cd3Bi4 (Cordier et al., 1982; Xia & Bobev, 2006b). The serendipitous discovery of the title compound was the result of a systematic study of the Ba—Cd—Bi system, inspired from the identification of Ba3Cd2Sb4 (Saparov et al., 2008). The compound BaCdSbF (Saparov & Bobev, 2010) is an example of a structure that epitomizes the BaCdBiO slabs. Recently, the idea that intermetallic oxide-pnictides and fluoride-pnictides could be a widespread class of quaternary solids has been discussed on the examples of Ba5Cd2Sb5Ox (0.5<x<0.7) and Ba5Cd2Sb5F (Saparov & Bobev, 2010). Theoretical considerations of non-classical electron-rich networks of the pnictigen elements is proved by Papoian & Hoffmann (2000). For standardization of the atomic coordinates, the program STRUCTURE-TIDY was used (Gelato & Parthé, 1987). For further information on structure types among intermetallic phases, we refer to Pearson's Handbook (Villars & Calvert, 1991).

Computing details top

Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT (Bruker, 2002); program(s) used to solve structure: SHELXTL (Sheldrick, 2008); program(s) used to refine structure: SHELXTL (Sheldrick, 2008); molecular graphics: XP in SHELXTL (Sheldrick, 2008) and CrystalMaker (CrystalMaker, 2009); software used to prepare material for publication: SHELXTL (Sheldrick, 2008).

Figures top
[Figure 1] Fig. 1. Combined ball-and-stick and polyhedral representation of the crystal structure of the tetragonal Ba2Cd2.13Bi3O, viewed approximately along [010]. The unit cell is outlined. Color code: Ba - light yellow, Cd - green, Bi - blue, and O - red.
[Figure 2] Fig. 2. A plot of the Ba2Cd2.13Bi3O structure with displacement ellipsoids drawn at the 95% probability level. Color code: Ba - light yellow, Cd - green, Bi - blue, and O - red. Cd2, which is partially occupied, is connected to the neighboring Bi atoms with broken cylinders. The long Bi3–Bi3 bonds within the square nest are depicted as open cylinders, while the mostly ionic Ba–O interactions are represented with thin lines. The unit cell is outlined.
Dibarium tricadmium bismuthide(-I,-III) oxide top
Crystal data top
Ba2Cd2.13Bi3ODx = 7.788 Mg m−3
Mr = 1148.47Mo Kα radiation, λ = 0.71073 Å
Tetragonal, I4/mmmCell parameters from 938 reflections
Hall symbol: -I 4 2θ = 4.7–26.7°
a = 4.7396 (4) ŵ = 66.05 mm−1
c = 43.601 (7) ÅT = 120 K
V = 979.5 (2) Å3Plate, black
Z = 40.05 × 0.05 × 0.02 mm
F(000) = 1890
Data collection top
Bruker SMART APEX
diffractometer		433 independent reflections
Radiation source: fine-focus sealed tube386 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.066
ω scansθmax = 28.2°, θmin = 0.9°
Absorption correction: multi-scan
(SADABS; Bruker, 2002)		h = −6→6
Tmin = 0.137, Tmax = 0.352k = −6→6
5274 measured reflectionsl = −56→56
Refinement top
Refinement on F20 restraints
Least-squares matrix: fullPrimary atom site location: structure-invariant direct methods
R[F2 > 2σ(F2)] = 0.032Secondary atom site location: difference Fourier map
wR(F2) = 0.073 w = 1/[σ2(Fo2) + (0.0055P)2 + 124.164P]
where P = (Fo2 + 2Fc2)/3
S = 1.22(Δ/σ)max < 0.001
433 reflectionsΔρmax = 4.75 e Å−3
25 parametersΔρmin = −1.93 e Å−3
Crystal data top
Ba2Cd2.13Bi3OZ = 4
Mr = 1148.47Mo Kα radiation
Tetragonal, I4/mmmµ = 66.05 mm−1
a = 4.7396 (4) ÅT = 120 K
c = 43.601 (7) Å0.05 × 0.05 × 0.02 mm
V = 979.5 (2) Å3
Data collection top
Bruker SMART APEX
diffractometer		433 independent reflections
Absorption correction: multi-scan
(SADABS; Bruker, 2002)		386 reflections with I > 2σ(I)
Tmin = 0.137, Tmax = 0.352Rint = 0.066
5274 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0320 restraints
wR(F2) = 0.073 w = 1/[σ2(Fo2) + (0.0055P)2 + 124.164P]
where P = (Fo2 + 2Fc2)/3
S = 1.22Δρmax = 4.75 e Å−3
433 reflectionsΔρmin = −1.93 e Å−3
25 parameters
Special details top

Experimental. Selected in the glove box, crystals were put in a Paratone N oil and cut to the desired dimensions. The chosen crystal was mounted on a tip of a glass fiber and quickly transferred onto the goniometer. The crystal was kept under a cold nitrogen stream to protect from the ambient air and moisture.

Data collection is performed with four batch runs at φ = 0.00 ° (607 frames), at φ = 90.00 ° (607 frames), at φ = 180.00 ° (607 frames), and at φ = 270.00 (607 frames). Frame width = 0.30 ° in ω. Data are merged and treated with multi-scan absorption corrections.

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Ba10.00000.00000.22161 (7)0.0529 (9)
Ba20.00000.00000.43606 (5)0.0129 (4)
Cd10.00000.50000.13679 (4)0.0181 (4)
Cd20.00000.00000.0330 (6)0.020 (4)0.13
Bi10.00000.00000.09251 (3)0.0165 (3)
Bi20.00000.00000.32220 (3)0.0145 (3)
Bi30.00000.50000.00000.0237 (4)
O0.00000.50000.25000.037 (7)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ba10.0665 (15)0.0665 (15)0.0257 (14)0.0000.0000.000
Ba20.0120 (6)0.0120 (6)0.0148 (10)0.0000.0000.000
Cd10.0133 (9)0.0217 (10)0.0193 (9)0.0000.0000.000
Cd20.014 (6)0.014 (6)0.032 (12)0.0000.0000.000
Bi10.0109 (4)0.0109 (4)0.0278 (7)0.0000.0000.000
Bi20.0137 (4)0.0137 (4)0.0161 (6)0.0000.0000.000
Bi30.0123 (7)0.0415 (9)0.0173 (7)0.0000.0000.000
O0.029 (10)0.029 (10)0.052 (19)0.0000.0000.000
Geometric parameters (Å, º) top
Ba1—Oi2.6736 (14)Cd2—Cd2xv2.87 (5)
Ba1—O2.6736 (14)Cd2—Ba2i3.613 (9)
Ba1—Oii2.6736 (14)Cd2—Ba2iv3.613 (9)
Ba1—Oiii2.6736 (14)Cd2—Ba2v3.613 (9)
Ba1—Bi2iv3.8575 (16)Cd2—Ba2ii3.613 (9)
Ba1—Bi2i3.8575 (16)Bi1—Cd1xiii3.0565 (14)
Ba1—Bi2ii3.8575 (16)Bi1—Cd1xi3.0565 (14)
Ba1—Bi2v3.8575 (16)Bi1—Cd1iii3.0565 (14)
Ba2—Bi1iv3.5756 (9)Bi1—Ba2iv3.5756 (9)
Ba2—Bi1i3.5756 (9)Bi1—Ba2i3.5756 (9)
Ba2—Bi1ii3.5756 (9)Bi1—Ba2ii3.5756 (9)
Ba2—Bi1v3.5756 (9)Bi1—Ba2v3.5756 (9)
Ba2—Cd2i3.613 (9)Bi2—Cd1xvi2.9688 (14)
Ba2—Cd2iv3.613 (9)Bi2—Cd1i2.9688 (14)
Ba2—Cd2ii3.613 (9)Bi2—Cd1xvii2.9688 (14)
Ba2—Cd2v3.613 (9)Bi2—Cd1ii2.9688 (14)
Ba2—Bi3vi3.6588 (16)Bi2—Ba1iv3.8575 (16)
Ba2—Bi3vii3.6588 (16)Bi2—Ba1i3.8575 (16)
Ba2—Bi3viii3.6588 (16)Bi2—Ba1v3.8575 (16)
Ba2—Bi3ix3.6588 (16)Bi2—Ba1ii3.8575 (16)
Cd1—Bi2i2.9689 (14)Bi3—Cd2xv2.771 (13)
Cd1—Bi2ii2.9689 (14)Bi3—Cd2x2.771 (13)
Cd1—Bi13.0565 (14)Bi3—Cd2xviii2.771 (13)
Cd1—Bi1x3.0565 (14)Bi3—Bi3xii3.3514 (3)
Cd1—Cd1xi3.3514 (3)Bi3—Bi3xi3.3514 (3)
Cd1—Cd1xii3.3514 (3)Bi3—Bi3xiv3.3514 (3)
Cd1—Cd1xiii3.3514 (3)Bi3—Bi3xiii3.3514 (3)
Cd1—Cd1xiv3.3514 (3)Bi3—Ba2i3.6588 (16)
Cd1—Ba2ii3.963 (2)Bi3—Ba2xix3.6588 (16)
Cd1—Ba2i3.963 (2)Bi3—Ba2xx3.6588 (16)
Cd2—Bi12.60 (2)Bi3—Ba2ii3.6588 (16)
Cd2—Bi3xi2.771 (13)O—Ba1i2.6736 (14)
Cd2—Bi3iii2.771 (13)O—Ba1x2.6736 (14)
Cd2—Bi3xiii2.771 (13)O—Ba1ii2.6736 (14)
Cd2—Bi32.771 (13)
Oi—Ba1—O77.62 (5)Bi3xi—Cd2—Bi3iii74.4 (4)
Oi—Ba1—Oii124.84 (12)Bi1—Cd2—Bi3xiii121.2 (4)
O—Ba1—Oii77.62 (5)Bi3xi—Cd2—Bi3xiii117.5 (9)
Oi—Ba1—Oiii77.62 (5)Bi3iii—Cd2—Bi3xiii74.4 (4)
O—Ba1—Oiii124.84 (12)Bi1—Cd2—Bi3121.2 (4)
Oii—Ba1—Oiii77.62 (5)Bi3xi—Cd2—Bi374.4 (4)
Oi—Ba1—Bi2iv140.694 (10)Bi3iii—Cd2—Bi3117.5 (9)
O—Ba1—Bi2iv140.694 (10)Bi3xiii—Cd2—Bi374.4 (4)
Oii—Ba1—Bi2iv71.62 (2)Bi1—Cd2—Cd2xv180.0
Oiii—Ba1—Bi2iv71.62 (2)Bi3xi—Cd2—Cd2xv58.8 (4)
Oi—Ba1—Bi2i71.62 (2)Bi3iii—Cd2—Cd2xv58.8 (4)
O—Ba1—Bi2i71.62 (2)Bi3xiii—Cd2—Cd2xv58.8 (4)
Oii—Ba1—Bi2i140.694 (10)Bi3—Cd2—Cd2xv58.8 (4)
Oiii—Ba1—Bi2i140.694 (10)Bi1—Cd2—Ba2i68.0 (4)
Bi2iv—Ba1—Bi2i120.64 (8)Bi3xi—Cd2—Ba2i138.99 (16)
Oi—Ba1—Bi2ii140.694 (9)Bi3iii—Cd2—Ba2i138.99 (16)
O—Ba1—Bi2ii71.62 (2)Bi3xiii—Cd2—Ba2i68.47 (4)
Oii—Ba1—Bi2ii71.62 (2)Bi3—Cd2—Ba2i68.47 (4)
Oiii—Ba1—Bi2ii140.694 (9)Cd2xv—Cd2—Ba2i112.0 (4)
Bi2iv—Ba1—Bi2ii75.81 (4)Bi1—Cd2—Ba2iv68.0 (4)
Bi2i—Ba1—Bi2ii75.81 (4)Bi3xi—Cd2—Ba2iv68.47 (4)
Oi—Ba1—Bi2v71.62 (2)Bi3iii—Cd2—Ba2iv68.47 (4)
O—Ba1—Bi2v140.694 (9)Bi3xiii—Cd2—Ba2iv138.99 (16)
Oii—Ba1—Bi2v140.694 (9)Bi3—Cd2—Ba2iv138.99 (16)
Oiii—Ba1—Bi2v71.62 (2)Cd2xv—Cd2—Ba2iv112.0 (4)
Bi2iv—Ba1—Bi2v75.81 (4)Ba2i—Cd2—Ba2iv136.1 (7)
Bi2i—Ba1—Bi2v75.81 (4)Bi1—Cd2—Ba2v68.0 (4)
Bi2ii—Ba1—Bi2v120.64 (8)Bi3xi—Cd2—Ba2v138.99 (16)
Oi—Ba1—Ba1i38.81 (2)Bi3iii—Cd2—Ba2v68.47 (4)
O—Ba1—Ba1i38.81 (2)Bi3xiii—Cd2—Ba2v68.47 (4)
Oii—Ba1—Ba1i103.24 (10)Bi3—Cd2—Ba2v138.99 (16)
Oiii—Ba1—Ba1i103.24 (10)Cd2xv—Cd2—Ba2v112.0 (4)
Bi2iv—Ba1—Ba1i173.23 (11)Ba2i—Cd2—Ba2v82.0 (3)
Bi2i—Ba1—Ba1i66.13 (4)Ba2iv—Cd2—Ba2v82.0 (3)
Bi2ii—Ba1—Ba1i107.110 (13)Bi1—Cd2—Ba2ii68.0 (4)
Bi2v—Ba1—Ba1i107.110 (13)Bi3xi—Cd2—Ba2ii68.47 (4)
Oi—Ba1—Ba1v38.81 (2)Bi3iii—Cd2—Ba2ii138.99 (16)
O—Ba1—Ba1v103.24 (10)Bi3xiii—Cd2—Ba2ii138.99 (16)
Oii—Ba1—Ba1v103.24 (10)Bi3—Cd2—Ba2ii68.47 (4)
Oiii—Ba1—Ba1v38.81 (2)Cd2xv—Cd2—Ba2ii112.0 (4)
Bi2iv—Ba1—Ba1v107.110 (12)Ba2i—Cd2—Ba2ii82.0 (3)
Bi2i—Ba1—Ba1v107.110 (13)Ba2iv—Cd2—Ba2ii82.0 (3)
Bi2ii—Ba1—Ba1v173.23 (11)Ba2v—Cd2—Ba2ii136.1 (7)
Bi2v—Ba1—Ba1v66.13 (3)Cd2—Bi1—Cd1129.16 (3)
Ba1i—Ba1—Ba1v69.33 (7)Cd2—Bi1—Cd1xiii129.17 (3)
Oi—Ba1—Ba1ii103.24 (10)Cd1—Bi1—Cd1xiii66.49 (4)
O—Ba1—Ba1ii38.81 (2)Cd2—Bi1—Cd1xi129.17 (3)
Oii—Ba1—Ba1ii38.81 (2)Cd1—Bi1—Cd1xi66.49 (4)
Oiii—Ba1—Ba1ii103.24 (10)Cd1xiii—Bi1—Cd1xi101.67 (7)
Bi2iv—Ba1—Ba1ii107.110 (12)Cd2—Bi1—Cd1iii129.17 (3)
Bi2i—Ba1—Ba1ii107.110 (13)Cd1—Bi1—Cd1iii101.67 (7)
Bi2ii—Ba1—Ba1ii66.13 (3)Cd1xiii—Bi1—Cd1iii66.49 (4)
Bi2v—Ba1—Ba1ii173.23 (11)Cd1xi—Bi1—Cd1iii66.49 (4)
Ba1i—Ba1—Ba1ii69.33 (7)Cd2—Bi1—Ba2iv69.60 (4)
Ba1v—Ba1—Ba1ii107.10 (14)Cd1—Bi1—Ba2iv137.22 (3)
Oi—Ba1—Ba1iv103.24 (10)Cd1xiii—Bi1—Ba2iv137.22 (3)
O—Ba1—Ba1iv103.24 (10)Cd1xi—Bi1—Ba2iv72.92 (3)
Oii—Ba1—Ba1iv38.81 (2)Cd1iii—Bi1—Ba2iv72.92 (3)
Oiii—Ba1—Ba1iv38.81 (2)Cd2—Bi1—Ba2i69.60 (4)
Bi2iv—Ba1—Ba1iv66.13 (3)Cd1—Bi1—Ba2i72.92 (3)
Bi2i—Ba1—Ba1iv173.23 (11)Cd1xiii—Bi1—Ba2i72.92 (3)
Bi2ii—Ba1—Ba1iv107.110 (12)Cd1xi—Bi1—Ba2i137.22 (3)
Bi2v—Ba1—Ba1iv107.110 (12)Cd1iii—Bi1—Ba2i137.22 (3)
Ba1i—Ba1—Ba1iv107.10 (14)Ba2iv—Bi1—Ba2i139.21 (8)
Ba1v—Ba1—Ba1iv69.33 (7)Cd2—Bi1—Ba2ii69.60 (4)
Ba1ii—Ba1—Ba1iv69.33 (7)Cd1—Bi1—Ba2ii72.92 (3)
Bi1iv—Ba2—Bi1i139.21 (8)Cd1xiii—Bi1—Ba2ii137.22 (3)
Bi1iv—Ba2—Bi1ii83.02 (3)Cd1xi—Bi1—Ba2ii72.92 (3)
Bi1i—Ba2—Bi1ii83.02 (3)Cd1iii—Bi1—Ba2ii137.22 (3)
Bi1iv—Ba2—Bi1v83.02 (3)Ba2iv—Bi1—Ba2ii83.02 (3)
Bi1i—Ba2—Bi1v83.02 (3)Ba2i—Bi1—Ba2ii83.02 (3)
Bi1ii—Ba2—Bi1v139.21 (8)Cd2—Bi1—Ba2v69.60 (4)
Bi1iv—Ba2—Cd2i178.4 (4)Cd1—Bi1—Ba2v137.22 (3)
Bi1i—Ba2—Cd2i42.3 (4)Cd1xiii—Bi1—Ba2v72.92 (3)
Bi1ii—Ba2—Cd2i97.49 (12)Cd1xi—Bi1—Ba2v137.22 (3)
Bi1v—Ba2—Cd2i97.49 (12)Cd1iii—Bi1—Ba2v72.92 (3)
Bi1iv—Ba2—Cd2iv42.3 (4)Ba2iv—Bi1—Ba2v83.02 (3)
Bi1i—Ba2—Cd2iv178.4 (4)Ba2i—Bi1—Ba2v83.02 (3)
Bi1ii—Ba2—Cd2iv97.49 (12)Ba2ii—Bi1—Ba2v139.21 (8)
Bi1v—Ba2—Cd2iv97.49 (12)Cd1xvi—Bi2—Cd1i68.73 (4)
Cd2i—Ba2—Cd2iv136.1 (7)Cd1xvi—Bi2—Cd1xvii105.92 (7)
Bi1iv—Ba2—Cd2ii97.49 (12)Cd1i—Bi2—Cd1xvii68.73 (4)
Bi1i—Ba2—Cd2ii97.49 (12)Cd1xvi—Bi2—Cd1ii68.73 (4)
Bi1ii—Ba2—Cd2ii42.3 (4)Cd1i—Bi2—Cd1ii105.92 (7)
Bi1v—Ba2—Cd2ii178.4 (4)Cd1xvii—Bi2—Cd1ii68.73 (4)
Cd2i—Ba2—Cd2ii82.0 (3)Cd1xvi—Bi2—Ba1iv142.059 (16)
Cd2iv—Ba2—Cd2ii82.0 (3)Cd1i—Bi2—Ba1iv142.059 (16)
Bi1iv—Ba2—Cd2v97.49 (12)Cd1xvii—Bi2—Ba1iv78.92 (4)
Bi1i—Ba2—Cd2v97.49 (12)Cd1ii—Bi2—Ba1iv78.92 (4)
Bi1ii—Ba2—Cd2v178.4 (4)Cd1xvi—Bi2—Ba1i78.92 (4)
Bi1v—Ba2—Cd2v42.3 (4)Cd1i—Bi2—Ba1i78.92 (4)
Cd2i—Ba2—Cd2v82.0 (3)Cd1xvii—Bi2—Ba1i142.059 (17)
Cd2iv—Ba2—Cd2v82.0 (3)Cd1ii—Bi2—Ba1i142.059 (17)
Cd2ii—Ba2—Cd2v136.1 (7)Ba1iv—Bi2—Ba1i120.64 (8)
Bi1iv—Ba2—Bi3vi134.01 (4)Cd1xvi—Bi2—Ba1v142.059 (17)
Bi1i—Ba2—Bi3vi80.58 (2)Cd1i—Bi2—Ba1v78.92 (4)
Bi1ii—Ba2—Bi3vi80.58 (2)Cd1xvii—Bi2—Ba1v78.92 (4)
Bi1v—Ba2—Bi3vi134.01 (4)Cd1ii—Bi2—Ba1v142.059 (17)
Cd2i—Ba2—Bi3vi44.8 (3)Ba1iv—Bi2—Ba1v75.81 (4)
Cd2iv—Ba2—Bi3vi98.0 (3)Ba1i—Bi2—Ba1v75.81 (4)
Cd2ii—Ba2—Bi3vi44.8 (3)Cd1xvi—Bi2—Ba1ii78.92 (4)
Cd2v—Ba2—Bi3vi98.0 (3)Cd1i—Bi2—Ba1ii142.059 (17)
Bi1iv—Ba2—Bi3vii134.01 (4)Cd1xvii—Bi2—Ba1ii142.059 (16)
Bi1i—Ba2—Bi3vii80.58 (2)Cd1ii—Bi2—Ba1ii78.92 (4)
Bi1ii—Ba2—Bi3vii134.01 (4)Ba1iv—Bi2—Ba1ii75.81 (4)
Bi1v—Ba2—Bi3vii80.58 (2)Ba1i—Bi2—Ba1ii75.81 (4)
Cd2i—Ba2—Bi3vii44.8 (3)Ba1v—Bi2—Ba1ii120.64 (8)
Cd2iv—Ba2—Bi3vii98.0 (3)Cd2—Bi3—Cd2xv62.5 (9)
Cd2ii—Ba2—Bi3vii98.0 (3)Cd2—Bi3—Cd2x117.5 (9)
Cd2v—Ba2—Bi3vii44.8 (3)Cd2xv—Bi3—Cd2x180.0 (9)
Bi3vi—Ba2—Bi3vii54.51 (3)Cd2—Bi3—Cd2xviii179.997 (2)
Bi1iv—Ba2—Bi3viii80.58 (2)Cd2xv—Bi3—Cd2xviii117.5 (9)
Bi1i—Ba2—Bi3viii134.01 (4)Cd2x—Bi3—Cd2xviii62.5 (9)
Bi1ii—Ba2—Bi3viii134.01 (4)Cd2—Bi3—Bi3xii127.2 (2)
Bi1v—Ba2—Bi3viii80.58 (2)Cd2xv—Bi3—Bi3xii127.2 (2)
Cd2i—Ba2—Bi3viii98.0 (3)Cd2x—Bi3—Bi3xii52.8 (2)
Cd2iv—Ba2—Bi3viii44.8 (3)Cd2xviii—Bi3—Bi3xii52.8 (2)
Cd2ii—Ba2—Bi3viii98.0 (3)Cd2—Bi3—Bi3xi52.8 (2)
Cd2v—Ba2—Bi3viii44.8 (3)Cd2xv—Bi3—Bi3xi52.8 (2)
Bi3vi—Ba2—Bi3viii80.74 (4)Cd2x—Bi3—Bi3xi127.2 (2)
Bi3vii—Ba2—Bi3viii54.51 (3)Cd2xviii—Bi3—Bi3xi127.2 (2)
Bi1iv—Ba2—Bi3ix80.58 (2)Bi3xii—Bi3—Bi3xi180.0
Bi1i—Ba2—Bi3ix134.01 (4)Cd2—Bi3—Bi3xiv127.2 (2)
Bi1ii—Ba2—Bi3ix80.58 (2)Cd2xv—Bi3—Bi3xiv127.2 (2)
Bi1v—Ba2—Bi3ix134.01 (4)Cd2x—Bi3—Bi3xiv52.8 (2)
Cd2i—Ba2—Bi3ix98.0 (3)Cd2xviii—Bi3—Bi3xiv52.8 (2)
Cd2iv—Ba2—Bi3ix44.8 (3)Bi3xii—Bi3—Bi3xiv90.0
Cd2ii—Ba2—Bi3ix44.8 (3)Bi3xi—Bi3—Bi3xiv90.0
Cd2v—Ba2—Bi3ix98.0 (3)Cd2—Bi3—Bi3xiii52.8 (2)
Bi3vi—Ba2—Bi3ix54.51 (3)Cd2xv—Bi3—Bi3xiii52.8 (2)
Bi3vii—Ba2—Bi3ix80.74 (4)Cd2x—Bi3—Bi3xiii127.2 (2)
Bi3viii—Ba2—Bi3ix54.51 (3)Cd2xviii—Bi3—Bi3xiii127.2 (2)
Bi2i—Cd1—Bi2ii105.92 (7)Bi3xii—Bi3—Bi3xiii90.0
Bi2i—Cd1—Bi1112.360 (17)Bi3xi—Bi3—Bi3xiii90.0
Bi2ii—Cd1—Bi1112.360 (17)Bi3xiv—Bi3—Bi3xiii180.0
Bi2i—Cd1—Bi1x112.360 (17)Cd2—Bi3—Ba2i66.7 (3)
Bi2ii—Cd1—Bi1x112.360 (17)Cd2xv—Bi3—Ba2i113.3 (3)
Bi1—Cd1—Bi1x101.67 (7)Cd2x—Bi3—Ba2i66.7 (3)
Bi2i—Cd1—Cd1xi124.361 (18)Cd2xviii—Bi3—Ba2i113.3 (3)
Bi2ii—Cd1—Cd1xi55.637 (18)Bi3xii—Bi3—Ba2i62.743 (13)
Bi1—Cd1—Cd1xi56.755 (18)Bi3xi—Bi3—Ba2i117.257 (13)
Bi1x—Cd1—Cd1xi123.248 (18)Bi3xiv—Bi3—Ba2i117.257 (13)
Bi2i—Cd1—Cd1xii55.636 (18)Bi3xiii—Bi3—Ba2i62.743 (13)
Bi2ii—Cd1—Cd1xii124.361 (18)Cd2—Bi3—Ba2xix113.3 (3)
Bi1—Cd1—Cd1xii123.248 (18)Cd2xv—Bi3—Ba2xix66.7 (3)
Bi1x—Cd1—Cd1xii56.755 (18)Cd2x—Bi3—Ba2xix113.3 (3)
Cd1xi—Cd1—Cd1xii180.0Cd2xviii—Bi3—Ba2xix66.7 (3)
Bi2i—Cd1—Cd1xiii55.637 (18)Bi3xii—Bi3—Ba2xix117.257 (13)
Bi2ii—Cd1—Cd1xiii124.361 (18)Bi3xi—Bi3—Ba2xix62.743 (13)
Bi1—Cd1—Cd1xiii56.755 (18)Bi3xiv—Bi3—Ba2xix62.743 (13)
Bi1x—Cd1—Cd1xiii123.248 (18)Bi3xiii—Bi3—Ba2xix117.257 (13)
Cd1xi—Cd1—Cd1xiii90.0Ba2i—Bi3—Ba2xix180.00 (4)
Cd1xii—Cd1—Cd1xiii90.0Cd2—Bi3—Ba2xx113.3 (3)
Bi2i—Cd1—Cd1xiv124.361 (18)Cd2xv—Bi3—Ba2xx66.7 (3)
Bi2ii—Cd1—Cd1xiv55.637 (18)Cd2x—Bi3—Ba2xx113.3 (3)
Bi1—Cd1—Cd1xiv123.248 (18)Cd2xviii—Bi3—Ba2xx66.7 (3)
Bi1x—Cd1—Cd1xiv56.755 (18)Bi3xii—Bi3—Ba2xx62.743 (13)
Cd1xi—Cd1—Cd1xiv90.0Bi3xi—Bi3—Ba2xx117.257 (13)
Cd1xii—Cd1—Cd1xiv90.0Bi3xiv—Bi3—Ba2xx117.257 (13)
Cd1xiii—Cd1—Cd1xiv180.0Bi3xiii—Bi3—Ba2xx62.743 (13)
Bi2i—Cd1—Ba2ii163.77 (5)Ba2i—Bi3—Ba2xx99.26 (4)
Bi2ii—Cd1—Ba2ii90.31 (3)Ba2xix—Bi3—Ba2xx80.74 (4)
Bi1—Cd1—Ba2ii59.59 (3)Cd2—Bi3—Ba2ii66.7 (3)
Bi1x—Cd1—Ba2ii59.59 (3)Cd2xv—Bi3—Ba2ii113.3 (3)
Cd1xi—Cd1—Ba2ii64.988 (15)Cd2x—Bi3—Ba2ii66.7 (3)
Cd1xii—Cd1—Ba2ii115.015 (15)Cd2xviii—Bi3—Ba2ii113.3 (3)
Cd1xiii—Cd1—Ba2ii115.015 (15)Bi3xii—Bi3—Ba2ii117.257 (13)
Cd1xiv—Cd1—Ba2ii64.988 (15)Bi3xi—Bi3—Ba2ii62.743 (13)
Bi2i—Cd1—Ba2i90.31 (3)Bi3xiv—Bi3—Ba2ii62.743 (13)
Bi2ii—Cd1—Ba2i163.77 (5)Bi3xiii—Bi3—Ba2ii117.257 (13)
Bi1—Cd1—Ba2i59.59 (3)Ba2i—Bi3—Ba2ii80.74 (4)
Bi1x—Cd1—Ba2i59.59 (3)Ba2xix—Bi3—Ba2ii99.26 (4)
Cd1xi—Cd1—Ba2i115.015 (15)Ba2xx—Bi3—Ba2ii180.00 (4)
Cd1xii—Cd1—Ba2i64.988 (15)Ba1—O—Ba1i102.38 (5)
Cd1xiii—Cd1—Ba2i64.988 (15)Ba1—O—Ba1x124.84 (12)
Cd1xiv—Cd1—Ba2i115.015 (15)Ba1i—O—Ba1x102.38 (5)
Ba2ii—Cd1—Ba2i73.45 (5)Ba1—O—Ba1ii102.38 (5)
Bi1—Cd2—Bi3xi121.2 (4)Ba1i—O—Ba1ii124.84 (12)
Bi1—Cd2—Bi3iii121.2 (4)Ba1x—O—Ba1ii102.38 (5)
Symmetry codes: (i) −x+1/2, −y+1/2, −z+1/2; (ii) −x−1/2, −y+1/2, −z+1/2; (iii) x, y−1, z; (iv) −x−1/2, −y−1/2, −z+1/2; (v) −x+1/2, −y−1/2, −z+1/2; (vi) −y+1/2, x+1/2, z+1/2; (vii) x+1/2, y−1/2, z+1/2; (viii) −y+1/2, x−1/2, z+1/2; (ix) x−1/2, y−1/2, z+1/2; (x) x, y+1, z; (xi) −y, x, z; (xii) −y+1, x+1, z; (xiii) −y+1, x, z; (xiv) −y, x+1, z; (xv) −x, −y, −z; (xvi) y−1/2, −x+1/2, −z+1/2; (xvii) y−1/2, −x−1/2, −z+1/2; (xviii) −x, −y+1, −z; (xix) x−1/2, y+1/2, z−1/2; (xx) x+1/2, y+1/2, z−1/2.

Experimental details

Crystal data
Chemical formulaBa2Cd2.13Bi3O
Mr1148.47
Crystal system, space groupTetragonal, I4/mmm
Temperature (K)120
a, c (Å)4.7396 (4), 43.601 (7)
V (Å3)979.5 (2)
Z4
Radiation typeMo Kα
µ (mm−1)66.05
Crystal size (mm)0.05 × 0.05 × 0.02
Data collection
DiffractometerBruker SMART APEX
Absorption correctionMulti-scan
(SADABS; Bruker, 2002)
Tmin, Tmax0.137, 0.352
No. of measured, independent and
observed [I > 2σ(I)] reflections		5274, 433, 386
Rint0.066
(sin θ/λ)max (Å−1)0.665
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.032, 0.073, 1.22
No. of reflections433
No. of parameters25
w = 1/[σ2(Fo2) + (0.0055P)2 + 124.164P]
where P = (Fo2 + 2Fc2)/3
Δρmax, Δρmin (e Å−3)4.75, −1.93

Computer programs: SMART (Bruker, 2002), SAINT (Bruker, 2002), XP in SHELXTL (Sheldrick, 2008) and CrystalMaker (CrystalMaker, 2009).

 

Acknowledgements

The authors acknowledge financial support from the University of Delaware and the Petroleum Research Fund (ACS–PRF).

References

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ISSN: 2056-9890
Volume 66| Part 12| December 2010| Page i81
https://doi.org/10.1107/S1600536810046283
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