A caesium thorium(IV) silicate has been synthesized serendipitously under high-temperature solid-state conditions by the reaction of ThIV with a fused silica/alumina reaction crucible. The compound crystallizes in the orthorhombic space group Pca21. The crystal structure consists of ThO6 distorted octahedra corner-shared with SiO4 tetrahedra to form an anionic three-dimensional framework possessing extended channels containing Cs+ cations. Cs2ThSi6O15 is a phyllosilicate with the same sheet structure as β-K3NdSi6O15.
Supporting information
Key indicators
- Single-crystal X-ray study
- T = 193 K
- Mean (i-O) = 0.008 Å
- R factor = 0.035
- wR factor = 0.076
- Data-to-parameter ratio = 18.4
checkCIF/PLATON results
No syntax errors found
Alert level C
STRVA01_ALERT_4_C Flack test results are ambiguous.
From the CIF: _refine_ls_abs_structure_Flack 0.548
From the CIF: _refine_ls_abs_structure_Flack_su 0.008
PLAT033_ALERT_2_C Flack Parameter Value Deviates from Zero ....... 0.55
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ?
Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
correct. If it is not, please give the correct count in the
_publ_section_exptl_refinement section of the submitted CIF.
From the CIF: _diffrn_reflns_theta_max 28.29
From the CIF: _reflns_number_total 4001
Count of symmetry unique reflns 2085
Completeness (_total/calc) 191.89%
TEST3: Check Friedels for noncentro structure
Estimate of Friedel pairs measured 1916
Fraction of Friedel pairs measured 0.919
Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
3 ALERT level C = Check and explain
1 ALERT level G = General alerts; check
1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
1 ALERT type 2 Indicator that the structure model may be wrong or deficient
0 ALERT type 3 Indicator that the structure quality may be low
2 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: SMART (Bruker, 2000); cell refinement: SAINT (Bruker, 1999); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXP97 (Sheldrick, 1997) and ATOMS (Dowty, 1999); software used to prepare material for publication: SHELXL97.
caesium thorium(IV) silicate
top
Crystal data top
Cs2ThSi6O15 | F(000) = 1616 |
Mr = 906.40 | Dx = 3.744 Mg m−3 |
Orthorhombic, Pca21 | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: P 2c -2ac | Cell parameters from 4001 reflections |
a = 16.292 (1) Å | θ = 2.5–28.3° |
b = 7.2154 (6) Å | µ = 14.25 mm−1 |
c = 13.680 (1) Å | T = 193 K |
V = 1608.1 (2) Å3 | Block, colorless |
Z = 4 | 0.04 × 0.03 × 0.01 mm |
Data collection top
Bruker SMART APEX CCD area-detector diffractometer | 4001 independent reflections |
Radiation source: fine-focus sealed tube | 3649 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.058 |
ω scans | θmax = 28.3°, θmin = 2.5° |
Absorption correction: analytical (SHELXL97; Sheldrick, 1997) | h = −21→21 |
Tmin = 0.452, Tmax = 0.757 | k = −9→9 |
15290 measured reflections | l = −18→18 |
Refinement top
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.035 | w = 1/[σ2(Fo2) + (0.0232P)2 + 6.6296P] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.076 | (Δ/σ)max = 0.003 |
S = 1.07 | Δρmax = 1.94 e Å−3 |
4001 reflections | Δρmin = −1.69 e Å−3 |
218 parameters | Absolute structure: Flack (1983), 1916 Friedel pairs |
1 restraint | Absolute structure parameter: 0.548 (8) |
Special details top
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s 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 | x | y | z | Uiso*/Ueq | |
Th | 0.120087 (17) | 0.28758 (4) | 0.14972 (3) | 0.00868 (8) | |
Cs1 | 0.03198 (5) | 0.75571 (10) | −0.00043 (6) | 0.02933 (18) | |
Cs2 | 0.14389 (6) | 0.77550 (12) | 0.31009 (6) | 0.0408 (2) | |
Si1 | −0.07690 (16) | 0.4530 (3) | 0.2215 (2) | 0.0107 (5) | |
Si2 | −0.05602 (16) | 0.0359 (4) | 0.2288 (2) | 0.0096 (5) | |
Si3 | 0.30808 (15) | 0.0139 (4) | 0.0747 (2) | 0.0105 (5) | |
Si4 | 0.28295 (15) | 0.5810 (4) | 0.0713 (2) | 0.0098 (5) | |
Si5 | 0.10902 (15) | 0.2496 (3) | −0.1180 (2) | 0.0084 (5) | |
Si6 | 0.20396 (17) | 0.2806 (4) | 0.4061 (2) | 0.0105 (5) | |
O1 | 0.0114 (4) | 0.4873 (9) | 0.1780 (5) | 0.0161 (16) | |
O2 | −0.0913 (5) | 0.5668 (11) | 0.3204 (6) | 0.0242 (18) | |
O3 | −0.1472 (4) | 0.5028 (8) | 0.1422 (9) | 0.0225 (16) | |
O4 | −0.0905 (5) | 0.2404 (8) | 0.2565 (6) | 0.0141 (15) | |
O5 | 0.0351 (4) | 0.0403 (9) | 0.1879 (5) | 0.0117 (14) | |
O6 | −0.1169 (4) | −0.0562 (8) | 0.1503 (9) | 0.0185 (13) | |
O7 | 0.2227 (4) | 0.0851 (10) | 0.1157 (5) | 0.0202 (17) | |
O8 | 0.3054 (4) | −0.2048 (9) | 0.0471 (5) | 0.0137 (15) | |
O9 | 0.3365 (4) | 0.1214 (9) | −0.0249 (5) | 0.0155 (15) | |
O10 | 0.1938 (4) | 0.5557 (10) | 0.1177 (5) | 0.0177 (16) | |
O11 | 0.0782 (4) | 0.2725 (10) | −0.0085 (5) | 0.0192 (16) | |
O12 | 0.0593 (4) | 0.0836 (10) | −0.1699 (5) | 0.0147 (15) | |
O13 | 0.1470 (5) | 0.3113 (10) | 0.3123 (5) | 0.0213 (17) | |
O14 | 0.2938 (4) | 0.2023 (11) | 0.3765 (6) | 0.0188 (18) | |
O15 | 0.2108 (4) | 0.4746 (10) | 0.4667 (5) | 0.0184 (16) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Th | 0.00769 (12) | 0.01052 (13) | 0.00783 (13) | 0.00003 (12) | 0.00036 (18) | 0.0000 (2) |
Cs1 | 0.0380 (4) | 0.0273 (4) | 0.0227 (4) | 0.0086 (3) | 0.0041 (3) | 0.0056 (3) |
Cs2 | 0.0656 (6) | 0.0282 (4) | 0.0286 (4) | 0.0175 (4) | −0.0135 (4) | −0.0032 (4) |
Si1 | 0.0111 (13) | 0.0102 (12) | 0.0109 (13) | −0.0002 (9) | −0.0003 (11) | −0.0002 (11) |
Si2 | 0.0115 (13) | 0.0077 (11) | 0.0096 (14) | −0.0033 (9) | 0.0005 (10) | 0.0014 (11) |
Si3 | 0.0109 (13) | 0.0088 (13) | 0.0119 (14) | 0.0033 (9) | 0.0002 (11) | −0.0024 (11) |
Si4 | 0.0100 (12) | 0.0085 (12) | 0.0110 (13) | −0.0034 (9) | 0.0001 (10) | 0.0018 (10) |
Si5 | 0.0071 (12) | 0.0088 (13) | 0.0095 (12) | −0.0006 (9) | −0.0026 (9) | −0.0001 (9) |
Si6 | 0.0101 (13) | 0.0127 (14) | 0.0087 (13) | 0.0021 (11) | −0.0007 (10) | −0.0008 (12) |
O1 | 0.018 (3) | 0.006 (3) | 0.024 (4) | 0.003 (3) | 0.002 (3) | 0.002 (3) |
O2 | 0.036 (5) | 0.024 (4) | 0.013 (4) | 0.002 (3) | 0.003 (3) | −0.005 (3) |
O3 | 0.021 (3) | 0.010 (3) | 0.036 (5) | −0.001 (2) | −0.012 (5) | −0.001 (4) |
O4 | 0.018 (4) | 0.003 (3) | 0.021 (4) | −0.002 (2) | 0.005 (3) | −0.001 (3) |
O5 | 0.012 (3) | 0.007 (3) | 0.017 (4) | 0.000 (3) | 0.002 (3) | 0.005 (3) |
O6 | 0.017 (3) | 0.015 (3) | 0.023 (3) | −0.003 (2) | −0.009 (4) | 0.000 (5) |
O7 | 0.021 (4) | 0.024 (4) | 0.015 (4) | 0.008 (3) | 0.000 (3) | −0.005 (3) |
O8 | 0.011 (3) | 0.008 (3) | 0.022 (4) | 0.002 (3) | 0.002 (3) | −0.003 (3) |
O9 | 0.020 (4) | 0.012 (3) | 0.014 (4) | 0.003 (3) | −0.001 (3) | 0.005 (3) |
O10 | 0.008 (3) | 0.020 (4) | 0.025 (4) | −0.003 (3) | 0.000 (3) | 0.000 (3) |
O11 | 0.020 (4) | 0.027 (4) | 0.010 (4) | 0.000 (3) | −0.002 (3) | −0.001 (3) |
O12 | 0.014 (3) | 0.018 (4) | 0.012 (4) | −0.003 (3) | −0.001 (3) | −0.004 (3) |
O13 | 0.027 (4) | 0.030 (4) | 0.007 (4) | 0.003 (3) | 0.000 (3) | 0.004 (3) |
O14 | 0.007 (3) | 0.031 (5) | 0.018 (4) | 0.002 (3) | 0.001 (3) | −0.001 (3) |
O15 | 0.024 (4) | 0.011 (3) | 0.020 (4) | −0.002 (3) | 0.000 (3) | −0.001 (3) |
Geometric parameters (Å, º) top
Th—O7 | 2.269 (7) | Si2—Cs1vi | 4.017 (3) |
Th—O11 | 2.272 (7) | Si3—O7 | 1.585 (7) |
Th—O13 | 2.273 (8) | Si3—O8 | 1.623 (7) |
Th—O1 | 2.315 (7) | Si3—O6viii | 1.630 (9) |
Th—O5 | 2.318 (6) | Si3—O9 | 1.635 (7) |
Th—O10 | 2.319 (7) | Si3—Cs2ix | 4.084 (3) |
Th—Cs2 | 4.1663 (10) | Si3—Cs1x | 4.138 (3) |
Th—Cs1 | 4.2057 (8) | Si4—O10 | 1.596 (7) |
Th—Cs2i | 4.3146 (10) | Si4—O3x | 1.614 (9) |
Th—Cs1i | 4.5833 (9) | Si4—O8ii | 1.622 (7) |
Cs1—O1 | 3.134 (7) | Si4—O15xi | 1.627 (8) |
Cs1—O5ii | 3.295 (7) | Si4—Cs2xi | 4.019 (3) |
Cs1—O9iii | 3.323 (7) | Si5—O11 | 1.588 (8) |
Cs1—O12ii | 3.342 (7) | Si5—O2iv | 1.597 (8) |
Cs1—O10 | 3.412 (7) | Si5—O12 | 1.611 (7) |
Cs1—O4iv | 3.459 (8) | Si5—O14xi | 1.621 (7) |
Cs1—O6ii | 3.461 (9) | Si5—Cs1i | 4.106 (3) |
Cs1—O2iv | 3.515 (8) | Si5—Cs2iv | 4.240 (3) |
Cs1—O11 | 3.568 (7) | Si6—O13 | 1.600 (8) |
Cs1—O11ii | 3.806 (7) | Si6—O14 | 1.620 (7) |
Cs1—Si2ii | 3.997 (3) | Si6—O9xii | 1.626 (7) |
Cs1—Si2iv | 4.017 (3) | Si6—O15 | 1.630 (8) |
Cs2—O5ii | 3.096 (6) | Si6—Cs2i | 3.996 (3) |
Cs2—O10 | 3.179 (7) | Si6—Cs1vi | 4.060 (3) |
Cs2—O15 | 3.239 (7) | O2—Si5vi | 1.597 (8) |
Cs2—O8v | 3.348 (7) | O2—Cs1vi | 3.515 (8) |
Cs2—O13 | 3.350 (8) | O3—Si4iii | 1.614 (9) |
Cs2—O9v | 3.380 (7) | O4—Cs1vi | 3.459 (8) |
Cs2—O12vi | 3.474 (7) | O5—Cs2i | 3.096 (6) |
Cs2—O1 | 3.500 (7) | O5—Cs1i | 3.295 (7) |
Cs2—O7ii | 3.703 (8) | O6—Si3xiii | 1.630 (9) |
Cs2—Si2ii | 3.921 (3) | O6—Cs1i | 3.461 (9) |
Cs2—Si6 | 3.929 (3) | O7—Cs2i | 3.703 (7) |
Cs2—Si6ii | 3.996 (3) | O8—Si4i | 1.622 (7) |
Si1—O1 | 1.577 (7) | O8—Cs2ix | 3.348 (7) |
Si1—O2 | 1.600 (8) | O9—Si6xi | 1.626 (7) |
Si1—O3 | 1.617 (9) | O9—Cs1x | 3.323 (7) |
Si1—O4 | 1.622 (7) | O9—Cs2ix | 3.380 (7) |
Si1—Cs1vi | 4.156 (3) | O11—Cs1i | 3.806 (7) |
Si2—O5 | 1.587 (7) | O12—Si2xiv | 1.633 (7) |
Si2—O6 | 1.606 (10) | O12—Cs1i | 3.342 (7) |
Si2—O4 | 1.624 (7) | O12—Cs2iv | 3.474 (7) |
Si2—O12vii | 1.633 (7) | O14—Si5xii | 1.621 (7) |
Si2—Cs2i | 3.921 (3) | O15—Si4xii | 1.627 (8) |
Si2—Cs1i | 3.997 (3) | | |
| | | |
O7—Th—O11 | 89.7 (3) | O9v—Cs2—Si6ii | 23.62 (12) |
O7—Th—O13 | 96.1 (3) | O12vi—Cs2—Si6ii | 86.59 (12) |
O11—Th—O13 | 173.5 (3) | O1—Cs2—Si6ii | 149.63 (12) |
O7—Th—O1 | 177.0 (2) | O7ii—Cs2—Si6ii | 66.48 (12) |
O11—Th—O1 | 87.7 (3) | Si2ii—Cs2—Si6ii | 81.94 (6) |
O13—Th—O1 | 86.4 (3) | Si6—Cs2—Si6ii | 131.15 (8) |
O7—Th—O5 | 89.5 (2) | O1—Si1—O2 | 111.9 (4) |
O11—Th—O5 | 89.9 (2) | O1—Si1—O3 | 111.0 (5) |
O13—Th—O5 | 87.3 (3) | O2—Si1—O3 | 110.4 (5) |
O1—Th—O5 | 89.1 (2) | O1—Si1—O4 | 112.6 (4) |
O7—Th—O10 | 96.7 (3) | O2—Si1—O4 | 102.5 (4) |
O11—Th—O10 | 90.9 (2) | O3—Si1—O4 | 108.1 (4) |
O13—Th—O10 | 91.3 (3) | O2—Si1—Cs1 | 114.3 (3) |
O1—Th—O10 | 84.7 (2) | O3—Si1—Cs1 | 72.2 (3) |
O5—Th—O10 | 173.8 (2) | O4—Si1—Cs1 | 140.7 (3) |
O7—Th—Cs2 | 125.71 (19) | O1—Si1—Cs1vi | 104.0 (3) |
O11—Th—Cs2 | 124.75 (18) | O2—Si1—Cs1vi | 55.8 (3) |
O13—Th—Cs2 | 53.37 (19) | O3—Si1—Cs1vi | 145.0 (4) |
O1—Th—Cs2 | 57.13 (17) | O4—Si1—Cs1vi | 53.9 (3) |
O5—Th—Cs2 | 125.96 (17) | Cs1—Si1—Cs1vi | 141.91 (7) |
O10—Th—Cs2 | 49.18 (17) | O5—Si2—O6 | 110.6 (5) |
O7—Th—Cs1 | 131.96 (18) | O5—Si2—O4 | 112.8 (4) |
O11—Th—Cs1 | 58.04 (18) | O6—Si2—O4 | 108.6 (4) |
O13—Th—Cs1 | 118.89 (19) | O5—Si2—O12vii | 109.9 (4) |
O1—Th—Cs1 | 47.21 (17) | O6—Si2—O12vii | 109.2 (4) |
O5—Th—Cs1 | 121.64 (16) | O4—Si2—O12vii | 105.7 (4) |
O10—Th—Cs1 | 54.16 (17) | O5—Si2—Cs2i | 48.1 (2) |
Cs2—Th—Cs1 | 67.064 (17) | O6—Si2—Cs2i | 120.3 (2) |
O7—Th—Cs2i | 59.10 (19) | O4—Si2—Cs2i | 131.0 (3) |
O11—Th—Cs2i | 118.06 (18) | O12vii—Si2—Cs2i | 62.2 (2) |
O13—Th—Cs2i | 63.23 (19) | O5—Si2—Cs1i | 53.0 (3) |
O1—Th—Cs2i | 121.12 (17) | O6—Si2—Cs1i | 59.2 (3) |
O5—Th—Cs2i | 43.93 (16) | O4—Si2—Cs1i | 140.1 (3) |
O10—Th—Cs2i | 139.81 (17) | O12vii—Si2—Cs1i | 114.3 (3) |
Cs2—Th—Cs2i | 116.58 (2) | Cs2i—Si2—Cs1i | 71.47 (5) |
Cs1—Th—Cs2i | 165.189 (19) | O5—Si2—Cs1vi | 103.1 (3) |
O7—Th—Cs1i | 66.40 (19) | O6—Si2—Cs1vi | 146.3 (4) |
O11—Th—Cs1i | 55.87 (18) | O4—Si2—Cs1vi | 58.5 (3) |
O13—Th—Cs1i | 124.18 (19) | O12vii—Si2—Cs1vi | 54.4 (3) |
O1—Th—Cs1i | 110.89 (17) | Cs2i—Si2—Cs1vi | 80.60 (5) |
O5—Th—Cs1i | 43.07 (17) | Cs1i—Si2—Cs1vi | 151.38 (7) |
O10—Th—Cs1i | 140.90 (17) | O7—Si3—O8 | 111.9 (4) |
Cs2—Th—Cs1i | 166.574 (19) | O7—Si3—O6viii | 111.9 (4) |
Cs1—Th—Cs1i | 110.29 (2) | O8—Si3—O6viii | 110.5 (3) |
Cs2i—Th—Cs1i | 62.547 (16) | O7—Si3—O9 | 112.9 (4) |
O1—Cs1—O5ii | 77.17 (17) | O8—Si3—O9 | 105.9 (4) |
O1—Cs1—O9iii | 98.11 (18) | O6viii—Si3—O9 | 103.2 (4) |
O5ii—Cs1—O9iii | 85.85 (16) | O7—Si3—Cs2ix | 128.2 (3) |
O1—Cs1—O12ii | 172.74 (17) | O8—Si3—Cs2ix | 52.3 (3) |
O5ii—Cs1—O12ii | 95.69 (16) | O6viii—Si3—Cs2ix | 119.9 (4) |
O9iii—Cs1—O12ii | 82.47 (17) | O9—Si3—Cs2ix | 53.6 (3) |
O1—Cs1—O10 | 56.80 (17) | O7—Si3—Cs1x | 137.0 (3) |
O5ii—Cs1—O10 | 83.19 (16) | O8—Si3—Cs1x | 110.9 (3) |
O9iii—Cs1—O10 | 154.31 (17) | O6viii—Si3—Cs1x | 54.7 (4) |
O12ii—Cs1—O10 | 121.66 (16) | O9—Si3—Cs1x | 49.7 (2) |
O1—Cs1—O4iv | 141.55 (16) | Cs2ix—Si3—Cs1x | 77.30 (5) |
O5ii—Cs1—O4iv | 137.92 (15) | O10—Si4—O3x | 111.1 (5) |
O9iii—Cs1—O4iv | 99.49 (17) | O10—Si4—O8ii | 113.3 (4) |
O12ii—Cs1—O4iv | 44.83 (16) | O3x—Si4—O8ii | 108.7 (4) |
O10—Cs1—O4iv | 104.23 (17) | O10—Si4—O15xi | 110.6 (4) |
O1—Cs1—O6ii | 72.7 (2) | O3x—Si4—O15xi | 107.9 (5) |
O5ii—Cs1—O6ii | 45.63 (18) | O8ii—Si4—O15xi | 104.8 (4) |
O9iii—Cs1—O6ii | 44.3 (2) | O10—Si4—Cs2xi | 131.6 (3) |
O12ii—Cs1—O6ii | 103.25 (19) | O3x—Si4—Cs2xi | 117.2 (4) |
O10—Cs1—O6ii | 115.2 (2) | O8ii—Si4—Cs2xi | 54.5 (3) |
O4iv—Cs1—O6ii | 139.7 (2) | O15xi—Si4—Cs2xi | 50.6 (3) |
O1—Cs1—O2iv | 99.40 (17) | O3x—Si4—Cs2 | 92.2 (4) |
O5ii—Cs1—O2iv | 162.45 (17) | O8ii—Si4—Cs2 | 87.8 (3) |
O9iii—Cs1—O2iv | 111.71 (17) | O15xi—Si4—Cs2 | 150.7 (3) |
O12ii—Cs1—O2iv | 87.03 (18) | Cs2xi—Si4—Cs2 | 137.06 (7) |
O10—Cs1—O2iv | 80.66 (17) | O11—Si5—O2iv | 110.8 (4) |
O4iv—Cs1—O2iv | 42.21 (16) | O11—Si5—O12 | 109.5 (4) |
O6ii—Cs1—O2iv | 150.20 (18) | O2iv—Si5—O12 | 107.1 (4) |
O1—Cs1—O11 | 56.14 (17) | O11—Si5—O14xi | 112.0 (4) |
O5ii—Cs1—O11 | 129.03 (16) | O2iv—Si5—O14xi | 109.0 (4) |
O9iii—Cs1—O11 | 117.37 (16) | O12—Si5—O14xi | 108.3 (4) |
O12ii—Cs1—O11 | 129.94 (17) | O11—Si5—Cs1i | 67.9 (3) |
O10—Cs1—O11 | 55.83 (17) | O2iv—Si5—Cs1i | 150.7 (3) |
O4iv—Cs1—O11 | 85.42 (16) | O12—Si5—Cs1i | 51.2 (3) |
O6ii—Cs1—O11 | 123.32 (17) | O14xi—Si5—Cs1i | 97.7 (3) |
O2iv—Cs1—O11 | 43.42 (17) | O11—Si5—Cs1 | 56.7 (3) |
O1—Cs1—O11ii | 130.49 (17) | O2iv—Si5—Cs1 | 54.9 (3) |
O5ii—Cs1—O11ii | 53.77 (16) | O12—Si5—Cs1 | 131.9 (3) |
O9iii—Cs1—O11ii | 85.71 (16) | O14xi—Si5—Cs1 | 119.6 (3) |
O12ii—Cs1—O11ii | 42.26 (16) | Cs1i—Si5—Cs1 | 121.03 (7) |
O10—Cs1—O11ii | 105.98 (16) | O11—Si5—Cs2iv | 85.2 (3) |
O4iv—Cs1—O11ii | 84.82 (15) | O2iv—Si5—Cs2iv | 74.8 (3) |
O6ii—Cs1—O11ii | 76.81 (15) | O12—Si5—Cs2iv | 51.5 (3) |
O2iv—Cs1—O11ii | 125.02 (17) | O14xi—Si5—Cs2iv | 158.3 (3) |
O11—Cs1—O11ii | 156.2 (2) | Cs1i—Si5—Cs2iv | 75.93 (5) |
O1—Cs1—Si2ii | 70.32 (13) | Cs1—Si5—Cs2iv | 80.50 (5) |
O5ii—Cs1—Si2ii | 22.63 (11) | O13—Si6—O14 | 111.8 (4) |
O9iii—Cs1—Si2ii | 66.45 (12) | O13—Si6—O9xii | 109.2 (4) |
O12ii—Cs1—Si2ii | 103.53 (12) | O14—Si6—O9xii | 105.3 (4) |
O10—Cs1—Si2ii | 96.87 (13) | O13—Si6—O15 | 109.2 (4) |
O4iv—Cs1—Si2ii | 148.09 (11) | O14—Si6—O15 | 111.4 (4) |
O6ii—Cs1—Si2ii | 23.48 (15) | O9xii—Si6—O15 | 109.9 (4) |
O2iv—Cs1—Si2ii | 168.67 (13) | O13—Si6—Cs2 | 57.4 (3) |
O11—Cs1—Si2ii | 126.45 (13) | O14—Si6—Cs2 | 117.3 (3) |
O11ii—Cs1—Si2ii | 66.30 (12) | O9xii—Si6—Cs2 | 137.3 (3) |
O1—Cs1—Si2iv | 163.74 (13) | O15—Si6—Cs2 | 53.6 (3) |
O5ii—Cs1—Si2iv | 119.09 (12) | O13—Si6—Cs2i | 73.8 (3) |
O9iii—Cs1—Si2iv | 84.29 (13) | O14—Si6—Cs2i | 79.7 (3) |
O12ii—Cs1—Si2iv | 23.42 (12) | O9xii—Si6—Cs2i | 56.4 (3) |
O10—Cs1—Si2iv | 121.31 (12) | O15—Si6—Cs2i | 165.2 (3) |
O4iv—Cs1—Si2iv | 23.60 (11) | Cs2—Si6—Cs2i | 131.15 (8) |
O6ii—Cs1—Si2iv | 118.10 (17) | O13—Si6—Cs1vi | 73.3 (3) |
O2iv—Cs1—Si2iv | 65.04 (13) | O14—Si6—Cs1vi | 155.7 (3) |
O11—Cs1—Si2iv | 108.46 (13) | O9xii—Si6—Cs1vi | 52.3 (3) |
O11ii—Cs1—Si2iv | 65.62 (12) | O15—Si6—Cs1vi | 87.7 (3) |
Si2ii—Cs1—Si2iv | 124.69 (2) | Cs2—Si6—Cs1vi | 85.87 (6) |
O5ii—Cs2—O10 | 90.42 (18) | Cs2i—Si6—Cs1vi | 79.21 (5) |
O5ii—Cs2—O15 | 164.46 (17) | Si1—O1—Th | 131.5 (4) |
O10—Cs2—O15 | 97.30 (18) | Si1—O1—Cs1 | 119.2 (3) |
O5ii—Cs2—O8v | 129.62 (17) | Th—O1—Cs1 | 100.0 (2) |
O10—Cs2—O8v | 139.44 (17) | Si1—O1—Cs2 | 117.5 (3) |
O15—Cs2—O8v | 45.99 (17) | Th—O1—Cs2 | 89.1 (2) |
O5ii—Cs2—O13 | 129.09 (18) | Cs1—O1—Cs2 | 88.23 (16) |
O10—Cs2—O13 | 60.30 (18) | Si5vi—O2—Si1 | 154.0 (6) |
O15—Cs2—O13 | 47.07 (18) | Si5vi—O2—Cs1vi | 103.3 (4) |
O8v—Cs2—O13 | 91.73 (17) | Si1—O2—Cs1vi | 102.1 (3) |
O5ii—Cs2—O9v | 87.64 (17) | Si4iii—O3—Si1 | 145.0 (4) |
O10—Cs2—O9v | 153.77 (17) | Si1—O4—Si2 | 138.0 (5) |
O15—Cs2—O9v | 91.24 (17) | Si1—O4—Cs1vi | 103.8 (3) |
O8v—Cs2—O9v | 45.48 (16) | Si2—O4—Cs1vi | 97.9 (3) |
O13—Cs2—O9v | 136.97 (17) | Si2—O5—Th | 130.8 (4) |
O5ii—Cs2—O12vi | 46.89 (16) | Si2—O5—Cs2i | 109.4 (3) |
O10—Cs2—O12vi | 117.07 (17) | Th—O5—Cs2i | 104.8 (2) |
O15—Cs2—O12vi | 117.70 (17) | Si2—O5—Cs1i | 104.4 (3) |
O8v—Cs2—O12vi | 98.42 (16) | Th—O5—Cs1i | 108.2 (2) |
O13—Cs2—O12vi | 107.83 (17) | Cs2i—O5—Cs1i | 92.66 (17) |
O9v—Cs2—O12vi | 79.72 (17) | Si2—O6—Si3xiii | 144.1 (4) |
O5ii—Cs2—O1 | 74.64 (16) | Si2—O6—Cs1i | 97.3 (3) |
O10—Cs2—O1 | 55.50 (16) | Si3xiii—O6—Cs1i | 102.8 (5) |
O15—Cs2—O1 | 98.67 (17) | Si3—O7—Th | 158.1 (5) |
O8v—Cs2—O1 | 132.65 (16) | Si3—O7—Cs2i | 111.3 (3) |
O13—Cs2—O1 | 54.53 (17) | Th—O7—Cs2i | 89.2 (2) |
O9v—Cs2—O1 | 147.35 (16) | Si4i—O8—Si3 | 152.2 (5) |
O12vi—Cs2—O1 | 68.10 (16) | Si4i—O8—Cs2ix | 102.3 (3) |
O5ii—Cs2—O7ii | 55.84 (16) | Si3—O8—Cs2ix | 105.1 (3) |
O10—Cs2—O7ii | 67.51 (17) | Si6xi—O9—Si3 | 134.8 (5) |
O15—Cs2—O7ii | 139.69 (16) | Si6xi—O9—Cs1x | 105.0 (3) |
O8v—Cs2—O7ii | 125.74 (16) | Si3—O9—Cs1x | 108.3 (3) |
O13—Cs2—O7ii | 127.17 (17) | Si6xi—O9—Cs2ix | 100.0 (3) |
O9v—Cs2—O7ii | 90.07 (16) | Si3—O9—Cs2ix | 103.5 (3) |
O12vi—Cs2—O7ii | 102.16 (16) | Cs1x—O9—Cs2ix | 100.00 (18) |
O1—Cs2—O7ii | 101.62 (16) | Si4—O10—Th | 130.0 (4) |
O5ii—Cs2—Si2ii | 22.44 (12) | Si4—O10—Cs2 | 120.3 (3) |
O10—Cs2—Si2ii | 102.51 (13) | Th—O10—Cs2 | 97.3 (2) |
O15—Cs2—Si2ii | 142.04 (14) | Si4—O10—Cs1 | 117.8 (3) |
O8v—Cs2—Si2ii | 117.34 (12) | Th—O10—Cs1 | 92.4 (2) |
O13—Cs2—Si2ii | 119.61 (14) | Cs2—O10—Cs1 | 89.05 (17) |
O9v—Cs2—Si2ii | 85.08 (12) | Si5—O11—Th | 143.9 (4) |
O12vi—Cs2—Si2ii | 24.58 (12) | Si5—O11—Cs1 | 101.4 (3) |
O1—Cs2—Si2ii | 68.04 (12) | Th—O11—Cs1 | 89.3 (2) |
O7ii—Cs2—Si2ii | 78.19 (12) | Si5—O11—Cs1i | 89.3 (3) |
O5ii—Cs2—Si6 | 152.14 (13) | Th—O11—Cs1i | 94.5 (2) |
O10—Cs2—Si6 | 76.09 (14) | Cs1—O11—Cs1i | 156.2 (2) |
O15—Cs2—Si6 | 23.90 (13) | Si5—O12—Si2xiv | 141.6 (5) |
O8v—Cs2—Si6 | 69.72 (12) | Si5—O12—Cs1i | 106.7 (3) |
O13—Cs2—Si6 | 23.73 (14) | Si2xiv—O12—Cs1i | 102.2 (3) |
O9v—Cs2—Si6 | 115.11 (12) | Si5—O12—Cs2iv | 107.2 (3) |
O12vi—Cs2—Si6 | 118.49 (12) | Si2xiv—O12—Cs2iv | 93.2 (3) |
O1—Cs2—Si6 | 77.66 (12) | Cs1i—O12—Cs2iv | 97.75 (17) |
O7ii—Cs2—Si6 | 134.59 (12) | Si6—O13—Th | 152.5 (5) |
Si2ii—Cs2—Si6 | 137.50 (6) | Si6—O13—Cs2 | 98.9 (3) |
O5ii—Cs2—Si6ii | 75.80 (13) | Th—O13—Cs2 | 93.7 (2) |
O10—Cs2—Si6ii | 131.65 (13) | Si5xii—O14—Si6 | 142.9 (5) |
O15—Cs2—Si6ii | 108.15 (13) | Si4xii—O15—Si6 | 148.9 (5) |
O8v—Cs2—Si6ii | 65.32 (12) | Si4xii—O15—Cs2 | 106.6 (3) |
O13—Cs2—Si6ii | 154.87 (14) | Si6—O15—Cs2 | 102.5 (3) |
Symmetry codes: (i) x, y−1, z; (ii) x, y+1, z; (iii) x−1/2, −y+1, z; (iv) −x, −y+1, z−1/2; (v) −x+1/2, y+1, z+1/2; (vi) −x, −y+1, z+1/2; (vii) −x, −y, z+1/2; (viii) x+1/2, −y, z; (ix) −x+1/2, y−1, z−1/2; (x) x+1/2, −y+1, z; (xi) −x+1/2, y, z−1/2; (xii) −x+1/2, y, z+1/2; (xiii) x−1/2, −y, z; (xiv) −x, −y, z−1/2. |