


Supporting information
![]() | Crystallographic Information File (CIF) https://doi.org/10.1107/S2056989018010721/pj2056sup1.cif |
![]() | Structure factor file (CIF format) https://doi.org/10.1107/S2056989018010721/pj2056CsAl2AsHAsO46sup2.hkl |
![]() | Structure factor file (CIF format) https://doi.org/10.1107/S2056989018010721/pj2056CsGa2AsHAsO46sup3.hkl |
![]() | Structure factor file (CIF format) https://doi.org/10.1107/S2056989018010721/pj2056TlGa2AsHAsO46sup4.hkl |
CCDC references: 1857884; 1857883; 1857882
Key indicators
Structure: CsAl2AsHAsO46- Single-crystal X-ray study
- T = 293 K
- Mean
(l-O) = 0.002 Å
- Disorder in solvent or counterion
- R factor = 0.015
- wR factor = 0.034
- Data-to-parameter ratio = 19.4
- Single-crystal X-ray study
- T = 293 K
- Mean
(s-O) = 0.002 Å
- Disorder in solvent or counterion
- R factor = 0.018
- wR factor = 0.041
- Data-to-parameter ratio = 19.9
- Single-crystal X-ray study
- T = 293 K
- Mean
(s-O) = 0.002 Å
- Disorder in main residue
- R factor = 0.018
- wR factor = 0.041
- Data-to-parameter ratio = 18.1
checkCIF/PLATON results
No syntax errors found Datablock: CsAl2AsHAsO46
Alert level C PLAT702_ALERT_1_C Angle Calc 83.46(2), Rep 83.5(2), Dev.. 2.00 Sigma CS1B -CS1A -O2 3.000 1.555 4.556 # 57 Check PLAT702_ALERT_1_C Angle Calc 83.46(3), Rep 83.5(2), Dev.. 1.33 Sigma CS1B -CS1A -O2 3.000 1.555 3.000 # 80 Check PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L= 0.600 2 Report PLAT975_ALERT_2_C Check Calcd Resid. Dens. 1.08A From O3 0.42 eA-3
Alert level G FORMU01_ALERT_1_G There is a discrepancy between the atom counts in the _chemical_formula_sum and _chemical_formula_moiety. This is usually due to the moiety formula being in the wrong format. Atom count from _chemical_formula_sum: H6 Al2 As7 Cs1 O24 Atom count from _chemical_formula_moiety: PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 2 Note PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension 2 Info PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ Please Check PLAT045_ALERT_1_G Calculated and Reported Z Differ by a Factor ... 0.33 Check PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large 14.21 Why ? PLAT152_ALERT_1_G The Supplied and Calc. Volume s.u. Differ by ... 2 Units PLAT172_ALERT_4_G The CIF-Embedded .res File Contains DFIX Records 1 Report PLAT199_ALERT_1_G Reported _cell_measurement_temperature ..... (K) 293 Check PLAT200_ALERT_1_G Reported _diffrn_ambient_temperature ..... (K) 293 Check PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd 2 ) 100% Note PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd 3 ) 100% Note PLAT395_ALERT_2_G Deviating X-O-Y Angle From 120 for O1 130.2 Degree PLAT794_ALERT_5_G Tentative Bond Valency for Al1 (III) . 2.85 Info PLAT860_ALERT_3_G Number of Least-Squares Restraints ............. 2 Note PLAT933_ALERT_2_G Number of OMIT Records in Embedded .res File ... 2 Note PLAT951_ALERT_5_G Calculated (ThMax) and CIF-Reported Kmax Differ 2 Units
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 4 ALERT level C = Check. Ensure it is not caused by an omission or oversight 17 ALERT level G = General information/check it is not something unexpected 8 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 5 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion 3 ALERT type 5 Informative message, check
Datablock: CsGa2AsHAsO46
Alert level C PLAT702_ALERT_1_C Angle Calc 67.38(1), Rep 67.4(2), Dev.. 2.00 Sigma CS1B -CS1A -AS1 3.000 1.555 4.556 # 122 Check PLAT702_ALERT_1_C Angle Calc 67.38(1), Rep 67.4(2), Dev.. 2.00 Sigma CS1B -CS1A -AS1 3.000 1.555 3.000 # 138 Check PLAT973_ALERT_2_C Check Calcd Positive Resid. Density on Cs1A 1.48 eA-3 PLAT975_ALERT_2_C Check Calcd Resid. Dens. 0.97A From O3 0.44 eA-3 PLAT975_ALERT_2_C Check Calcd Resid. Dens. 0.94A From O3 0.44 eA-3 PLAT975_ALERT_2_C Check Calcd Resid. Dens. 1.08A From O4 0.41 eA-3 PLAT975_ALERT_2_C Check Calcd Resid. Dens. 1.02A From O4 0.41 eA-3 PLAT975_ALERT_2_C Check Calcd Resid. Dens. 0.57A From O2 0.40 eA-3 PLAT975_ALERT_2_C Check Calcd Resid. Dens. 0.65A From O2 0.40 eA-3
Alert level G FORMU01_ALERT_1_G There is a discrepancy between the atom counts in the _chemical_formula_sum and _chemical_formula_moiety. This is usually due to the moiety formula being in the wrong format. Atom count from _chemical_formula_sum: H6 As7 Cs1 Ga2 O24 Atom count from _chemical_formula_moiety: PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 2 Note PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension 2 Info PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ Please Check PLAT045_ALERT_1_G Calculated and Reported Z Differ by a Factor ... 0.33 Check PLAT068_ALERT_1_G Reported F000 Differs from Calcd (or Missing)... Please Check PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large 13.79 Why ? PLAT152_ALERT_1_G The Supplied and Calc. Volume s.u. Differ by ... 2 Units PLAT172_ALERT_4_G The CIF-Embedded .res File Contains DFIX Records 1 Report PLAT199_ALERT_1_G Reported _cell_measurement_temperature ..... (K) 293 Check PLAT200_ALERT_1_G Reported _diffrn_ambient_temperature ..... (K) 293 Check PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd 2 ) 100% Note PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd 3 ) 100% Note PLAT395_ALERT_2_G Deviating X-O-Y Angle From 120 for O1 131.0 Degree PLAT794_ALERT_5_G Tentative Bond Valency for Ga1 (III) . 3.18 Info PLAT860_ALERT_3_G Number of Least-Squares Restraints ............. 2 Note PLAT910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min). 1 Note PLAT933_ALERT_2_G Number of OMIT Records in Embedded .res File ... 1 Note PLAT951_ALERT_5_G Calculated (ThMax) and CIF-Reported Kmax Differ 2 Units
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 9 ALERT level C = Check. Ensure it is not caused by an omission or oversight 19 ALERT level G = General information/check it is not something unexpected 9 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 11 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion 3 ALERT type 5 Informative message, check
Datablock: TlGa2AsHAsO46
Alert level C PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L= 0.600 3 Report
Alert level G FORMU01_ALERT_1_G There is a discrepancy between the atom counts in the _chemical_formula_sum and _chemical_formula_moiety. This is usually due to the moiety formula being in the wrong format. Atom count from _chemical_formula_sum: H6 As7 Ga2 O24 Tl1 Atom count from _chemical_formula_moiety: PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 2 Note PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension 2 Info PLAT019_ALERT_1_G _diffrn_measured_fraction_theta_full/*_max < 1.0 0.997 Report PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ Please Check PLAT045_ALERT_1_G Calculated and Reported Z Differ by a Factor ... 0.17 Check PLAT066_ALERT_1_G Predicted and Reported Tmin&Tmax Range Identical ? Check PLAT068_ALERT_1_G Reported F000 Differs from Calcd (or Missing)... Please Check PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large 10.05 Why ? PLAT152_ALERT_1_G The Supplied and Calc. Volume s.u. Differ by ... 2 Units PLAT172_ALERT_4_G The CIF-Embedded .res File Contains DFIX Records 1 Report PLAT199_ALERT_1_G Reported _cell_measurement_temperature ..... (K) 293 Check PLAT200_ALERT_1_G Reported _diffrn_ambient_temperature ..... (K) 293 Check PLAT301_ALERT_3_G Main Residue Disorder ..............(Resd 1 ) 1% Note PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd 2 ) 100% Note PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd 3 ) 100% Note PLAT395_ALERT_2_G Deviating X-O-Y Angle From 120 for O1 131.8 Degree PLAT794_ALERT_5_G Tentative Bond Valency for Ga1 (III) . 3.20 Info PLAT804_ALERT_5_G Number of ARU-Code Packing Problem(s) in PLATON 1 Info PLAT860_ALERT_3_G Number of Least-Squares Restraints ............. 2 Note PLAT933_ALERT_2_G Number of OMIT Records in Embedded .res File ... 3 Note PLAT951_ALERT_5_G Calculated (ThMax) and CIF-Reported Kmax Differ 2 Units
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 1 ALERT level C = Check. Ensure it is not caused by an omission or oversight 22 ALERT level G = General information/check it is not something unexpected 9 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 4 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion 4 ALERT type 5 Informative message, check
For all structures, data collection: COLLECT (Nonius, 2003). Cell refinement: (HKL SCALEPACK; Otwinowski et al., 2003) for CsAl2AsHAsO46; HKL SCALEPACK (Otwinowski et al., 2003) for CsGa2AsHAsO46, TlGa2AsHAsO46. For all structures, data reduction: HKL DENZO, SCALEPACK (Otwinowski et al., 2003); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL2016/6 (Sheldrick, 2015); molecular graphics: DIAMOND (Brandenburg, 2005); software used to prepare material for publication: publCIF (Westrip, 2010).
CsAl2As(HAsO4)6 | Dx = 3.546 Mg m−3 |
Mr = 1101.36 | Mo Kα radiation, λ = 0.71073 Å |
Trigonal, R3c:H | Cell parameters from 2513 reflections |
a = 8.439 (1) Å | θ = 2.4–32.5° |
c = 50.169 (11) Å | µ = 13.14 mm−1 |
V = 3094.2 (10) Å3 | T = 293 K |
Z = 6 | Large pseudo-octahedra, colourless |
F(000) = 3060 | 0.08 × 0.07 × 0.06 mm |
Nonius KappaCCD single-crystal four-circle diffractometer | 1153 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.014 |
φ and ω scans | θmax = 32.5°, θmin = 2.4° |
Absorption correction: multi-scan (HKL SCALEPACK; Otwinowski et al., 2003) | h = −12→12 |
Tmin = 0.420, Tmax = 0.506 | k = −10→10 |
4584 measured reflections | l = −75→75 |
1259 independent reflections |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.015 | All H-atom parameters refined |
wR(F2) = 0.034 | w = 1/[σ2(Fo2) + (0.0121P)2 + 14.2108P] where P = (Fo2 + 2Fc2)/3 |
S = 1.11 | (Δ/σ)max = 0.007 |
1259 reflections | Δρmax = 0.61 e Å−3 |
65 parameters | Δρmin = −0.45 e Å−3 |
2 restraints | Extinction correction: SHELXL-2016/6 (Sheldrick 2015), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
Primary atom site location: structure-invariant direct methods | Extinction coefficient: 0.000152 (15) |
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. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Cs1A | 0.000000 | 0.000000 | 0.750000 | 0.0317 (19) | 0.624 (3) |
Cs1B | 0.000000 | −0.018 (3) | 0.750000 | 0.023 (2) | 0.1254 (9) |
Al1 | 0.333333 | 0.666667 | 0.75637 (2) | 0.00616 (14) | |
As2 | 0.333333 | 0.666667 | 0.666667 | 0.00670 (8) | |
As1 | −0.44835 (2) | −0.41203 (2) | 0.71182 (2) | 0.00739 (5) | |
O1 | 0.39564 (16) | −0.47264 (16) | 0.68660 (2) | 0.0100 (2) | |
O2 | −0.46035 (16) | −0.27705 (16) | 0.73495 (2) | 0.0099 (2) | |
O3 | −0.23352 (18) | −0.28644 (19) | 0.69863 (3) | 0.0178 (3) | |
O4 | 0.48577 (16) | −0.13040 (16) | 0.77831 (2) | 0.0102 (2) | |
H | −0.184 (5) | −0.355 (5) | 0.7004 (7) | 0.066 (11)* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Cs1A | 0.029 (2) | 0.029 (2) | 0.0366 (19) | 0.0146 (12) | 0.000 | 0.000 |
Cs1B | 0.016 (3) | 0.028 (4) | 0.021 (2) | 0.0082 (15) | 0.0021 (18) | 0.0011 (9) |
Al1 | 0.0066 (2) | 0.0066 (2) | 0.0053 (3) | 0.00329 (11) | 0.000 | 0.000 |
As2 | 0.00756 (11) | 0.00756 (11) | 0.00499 (15) | 0.00378 (5) | 0.000 | 0.000 |
As1 | 0.00831 (8) | 0.00780 (8) | 0.00710 (8) | 0.00481 (6) | −0.00008 (5) | 0.00030 (5) |
O1 | 0.0132 (5) | 0.0097 (5) | 0.0085 (5) | 0.0067 (4) | −0.0030 (4) | 0.0000 (4) |
O2 | 0.0106 (5) | 0.0099 (5) | 0.0097 (5) | 0.0055 (4) | 0.0007 (4) | −0.0017 (4) |
O3 | 0.0104 (5) | 0.0177 (6) | 0.0245 (6) | 0.0065 (5) | 0.0071 (5) | 0.0057 (5) |
O4 | 0.0115 (5) | 0.0082 (5) | 0.0123 (5) | 0.0060 (4) | −0.0028 (4) | −0.0035 (4) |
Cs1A—Cs1Bi | 0.15 (2) | Cs1B—O2iii | 3.457 (2) |
Cs1A—Cs1Bii | 0.15 (2) | Cs1B—O3ii | 3.507 (14) |
Cs1A—O3iii | 3.4066 (15) | Cs1B—O3v | 3.507 (14) |
Cs1A—O3ii | 3.4066 (16) | Cs1B—O2v | 3.609 (19) |
Cs1A—O3iv | 3.4066 (16) | Cs1B—O2ii | 3.609 (19) |
Cs1A—O3 | 3.4066 (16) | Cs1B—O4vi | 4.018 (19) |
Cs1A—O3v | 3.4066 (15) | Cs1B—O4vii | 4.018 (19) |
Cs1A—O3i | 3.4066 (16) | Cs1B—As1i | 4.039 (10) |
Cs1A—O2 | 3.4707 (13) | Cs1B—As1iv | 4.039 (10) |
Cs1A—O2v | 3.4707 (12) | Cs1B—As1 | 4.057 (7) |
Cs1A—O2i | 3.4707 (12) | Cs1B—As1iii | 4.057 (7) |
Cs1A—O2iv | 3.4708 (13) | Al1—O2viii | 1.8933 (12) |
Cs1A—O2iii | 3.4708 (13) | Al1—O2ii | 1.8933 (13) |
Cs1A—O2ii | 3.4708 (13) | Al1—O2ix | 1.8934 (12) |
Cs1A—As1 | 4.1132 (5) | Al1—O4x | 1.8963 (13) |
Cs1A—As1v | 4.1132 (4) | Al1—O4i | 1.8963 (12) |
Cs1A—As1i | 4.1132 (5) | Al1—O4xi | 1.8963 (12) |
Cs1A—As1iv | 4.1133 (4) | As2—O1xii | 1.8103 (12) |
Cs1A—As1iii | 4.1133 (4) | As2—O1xiii | 1.8103 (12) |
Cs1A—As1ii | 4.1133 (5) | As2—O1xi | 1.8104 (11) |
Cs1B—Cs1Bi | 0.27 (4) | As2—O1i | 1.8104 (12) |
Cs1B—Cs1Bii | 0.27 (4) | As2—O1xiv | 1.8104 (11) |
Cs1B—O3iii | 3.345 (8) | As2—O1x | 1.8104 (11) |
Cs1B—O3 | 3.345 (8) | As1—O4iii | 1.6639 (12) |
Cs1B—O2i | 3.352 (16) | As1—O2 | 1.6641 (11) |
Cs1B—O2iv | 3.352 (16) | As1—O1xv | 1.7094 (12) |
Cs1B—O3iv | 3.376 (4) | As1—O3 | 1.7108 (13) |
Cs1B—O3i | 3.376 (4) | O3—H | 0.875 (19) |
Cs1B—O2 | 3.457 (2) | ||
Cs1Bi—Cs1A—Cs1Bii | 120.0 (2) | O3v—Cs1B—O4vii | 153.1 (3) |
Cs1Bi—Cs1A—O3iii | 77.07 (3) | O2v—Cs1B—O4vii | 143.57 (3) |
Cs1Bii—Cs1A—O3iii | 130.09 (4) | O2ii—Cs1B—O4vii | 146.38 (3) |
Cs1Bi—Cs1A—O3ii | 77.07 (3) | O4vi—Cs1B—O4vii | 50.4 (3) |
Cs1Bii—Cs1A—O3ii | 65.14 (12) | Cs1Bi—Cs1B—As1i | 91.9 (2) |
O3iii—Cs1A—O3ii | 154.15 (5) | Cs1Bii—Cs1B—As1i | 141.11 (14) |
Cs1Bi—Cs1A—O3iv | 130.09 (3) | O3iii—Cs1B—As1i | 78.8 (2) |
Cs1Bii—Cs1A—O3iv | 65.14 (12) | O3—Cs1B—As1i | 80.6 (2) |
O3iii—Cs1A—O3iv | 68.99 (4) | O2i—Cs1B—As1i | 23.77 (5) |
O3ii—Cs1A—O3iv | 130.29 (5) | O2iv—Cs1B—As1i | 101.5 (5) |
Cs1Bi—Cs1A—O3 | 130.09 (3) | O3iv—Cs1B—As1i | 137.7 (6) |
Cs1Bii—Cs1A—O3 | 77.07 (14) | O3i—Cs1B—As1i | 24.66 (9) |
O3iii—Cs1A—O3 | 130.29 (5) | O2—Cs1B—As1i | 126.1 (3) |
O3ii—Cs1A—O3 | 68.99 (4) | O2iii—Cs1B—As1i | 49.09 (10) |
O3iv—Cs1A—O3 | 99.81 (5) | O3ii—Cs1B—As1i | 92.71 (5) |
Cs1Bi—Cs1A—O3v | 65.14 (4) | O3v—Cs1B—As1i | 125.43 (12) |
Cs1Bii—Cs1A—O3v | 77.07 (14) | O2v—Cs1B—As1i | 143.1 (4) |
O3iii—Cs1A—O3v | 68.99 (4) | O2ii—Cs1B—As1i | 92.74 (12) |
O3ii—Cs1A—O3v | 99.81 (5) | O4vi—Cs1B—As1i | 64.3 (3) |
O3iv—Cs1A—O3v | 68.99 (4) | O4vii—Cs1B—As1i | 65.5 (3) |
O3—Cs1A—O3v | 154.15 (5) | Cs1Bi—Cs1B—As1iv | 141.1 (3) |
Cs1Bi—Cs1A—O3i | 65.14 (4) | Cs1Bii—Cs1B—As1iv | 91.9 (4) |
Cs1Bii—Cs1A—O3i | 130.09 (4) | O3iii—Cs1B—As1iv | 80.6 (2) |
O3iii—Cs1A—O3i | 99.81 (5) | O3—Cs1B—As1iv | 78.8 (2) |
O3ii—Cs1A—O3i | 68.99 (4) | O2i—Cs1B—As1iv | 101.5 (5) |
O3iv—Cs1A—O3i | 154.15 (5) | O2iv—Cs1B—As1iv | 23.77 (5) |
O3—Cs1A—O3i | 68.99 (4) | O3iv—Cs1B—As1iv | 24.66 (9) |
O3v—Cs1A—O3i | 130.29 (5) | O3i—Cs1B—As1iv | 137.7 (6) |
Cs1Bi—Cs1A—O2 | 153.70 (4) | O2—Cs1B—As1iv | 49.09 (10) |
Cs1Bii—Cs1A—O2 | 38.5 (2) | O2iii—Cs1B—As1iv | 126.1 (3) |
O3iii—Cs1A—O2 | 127.04 (3) | O3ii—Cs1B—As1iv | 125.43 (12) |
O3ii—Cs1A—O2 | 78.39 (3) | O3v—Cs1B—As1iv | 92.71 (5) |
O3iv—Cs1A—O2 | 62.83 (3) | O2v—Cs1B—As1iv | 92.74 (12) |
O3—Cs1A—O2 | 45.72 (3) | O2ii—Cs1B—As1iv | 143.1 (4) |
O3v—Cs1A—O2 | 110.37 (3) | O4vi—Cs1B—As1iv | 65.5 (3) |
O3i—Cs1A—O2 | 113.93 (3) | O4vii—Cs1B—As1iv | 64.3 (3) |
Cs1Bi—Cs1A—O2v | 83.46 (2) | As1i—Cs1B—As1iv | 124.1 (5) |
Cs1Bii—Cs1A—O2v | 38.5 (2) | Cs1Bi—Cs1B—As1 | 135.2 (3) |
O3iii—Cs1A—O2v | 113.93 (3) | Cs1Bii—Cs1B—As1 | 84.4 (4) |
O3ii—Cs1A—O2v | 62.83 (3) | O3iii—Cs1B—As1 | 129.9 (5) |
O3iv—Cs1A—O2v | 78.39 (3) | O3—Cs1B—As1 | 24.38 (5) |
O3—Cs1A—O2v | 110.37 (3) | O2i—Cs1B—As1 | 96.4 (4) |
O3v—Cs1A—O2v | 45.72 (3) | O2iv—Cs1B—As1 | 49.35 (14) |
O3i—Cs1A—O2v | 127.04 (3) | O3iv—Cs1B—As1 | 78.22 (15) |
O2—Cs1A—O2v | 77.02 (4) | O3i—Cs1B—As1 | 94.4 (2) |
Cs1Bi—Cs1A—O2i | 83.46 (2) | O2—Cs1B—As1 | 23.92 (7) |
Cs1Bii—Cs1A—O2i | 153.70 (19) | O2iii—Cs1B—As1 | 149.8 (5) |
O3iii—Cs1A—O2i | 62.83 (3) | O3ii—Cs1B—As1 | 78.48 (6) |
O3ii—Cs1A—O2i | 113.93 (3) | O3v—Cs1B—As1 | 132.2 (2) |
O3iv—Cs1A—O2i | 110.37 (3) | O2v—Cs1B—As1 | 96.79 (18) |
O3—Cs1A—O2i | 78.39 (3) | O2ii—Cs1B—As1 | 121.4 (3) |
O3v—Cs1A—O2i | 127.04 (3) | O4vi—Cs1B—As1 | 92.2 (4) |
O3i—Cs1A—O2i | 45.72 (3) | O4vii—Cs1B—As1 | 47.32 (16) |
O2—Cs1A—O2i | 115.404 (13) | As1i—Cs1B—As1 | 102.3 (3) |
O2v—Cs1A—O2i | 166.91 (4) | As1iv—Cs1B—As1 | 57.07 (13) |
Cs1Bi—Cs1A—O2iv | 153.70 (4) | Cs1Bi—Cs1B—As1iii | 84.4 (2) |
Cs1Bii—Cs1A—O2iv | 83.5 (2) | Cs1Bii—Cs1B—As1iii | 135.20 (15) |
O3iii—Cs1A—O2iv | 78.39 (3) | O3iii—Cs1B—As1iii | 24.38 (5) |
O3ii—Cs1A—O2iv | 127.04 (3) | O3—Cs1B—As1iii | 129.9 (5) |
O3iv—Cs1A—O2iv | 45.72 (3) | O2i—Cs1B—As1iii | 49.35 (14) |
O3—Cs1A—O2iv | 62.83 (3) | O2iv—Cs1B—As1iii | 96.4 (4) |
O3v—Cs1A—O2iv | 113.93 (3) | O3iv—Cs1B—As1iii | 94.4 (2) |
O3i—Cs1A—O2iv | 110.37 (3) | O3i—Cs1B—As1iii | 78.22 (15) |
O2—Cs1A—O2iv | 52.60 (4) | O2—Cs1B—As1iii | 149.8 (5) |
O2v—Cs1A—O2iv | 115.404 (13) | O2iii—Cs1B—As1iii | 23.92 (7) |
O2i—Cs1A—O2iv | 77.02 (4) | O3ii—Cs1B—As1iii | 132.2 (2) |
Cs1Bi—Cs1A—O2iii | 38.51 (2) | O3v—Cs1B—As1iii | 78.48 (6) |
Cs1Bii—Cs1A—O2iii | 153.70 (19) | O2v—Cs1B—As1iii | 121.4 (3) |
O3iii—Cs1A—O2iii | 45.72 (3) | O2ii—Cs1B—As1iii | 96.80 (18) |
O3ii—Cs1A—O2iii | 110.37 (3) | O4vi—Cs1B—As1iii | 47.32 (16) |
O3iv—Cs1A—O2iii | 113.93 (3) | O4vii—Cs1B—As1iii | 92.2 (4) |
O3—Cs1A—O2iii | 127.04 (3) | As1i—Cs1B—As1iii | 57.07 (13) |
O3v—Cs1A—O2iii | 78.39 (3) | As1iv—Cs1B—As1iii | 102.3 (3) |
O3i—Cs1A—O2iii | 62.83 (3) | As1—Cs1B—As1iii | 138.7 (6) |
O2—Cs1A—O2iii | 166.91 (4) | O2viii—Al1—O2ii | 90.96 (6) |
O2v—Cs1A—O2iii | 115.403 (13) | O2viii—Al1—O2ix | 90.96 (6) |
O2i—Cs1A—O2iii | 52.60 (4) | O2ii—Al1—O2ix | 90.96 (6) |
O2iv—Cs1A—O2iii | 115.402 (13) | O2viii—Al1—O4x | 88.82 (5) |
Cs1Bi—Cs1A—O2ii | 38.51 (2) | O2ii—Al1—O4x | 178.50 (6) |
Cs1Bii—Cs1A—O2ii | 83.5 (2) | O2ix—Al1—O4x | 90.53 (5) |
O3iii—Cs1A—O2ii | 110.37 (3) | O2viii—Al1—O4i | 178.50 (6) |
O3ii—Cs1A—O2ii | 45.72 (3) | O2ii—Al1—O4i | 90.53 (5) |
O3iv—Cs1A—O2ii | 127.04 (3) | O2ix—Al1—O4i | 88.82 (5) |
O3—Cs1A—O2ii | 113.93 (3) | O4x—Al1—O4i | 89.70 (6) |
O3v—Cs1A—O2ii | 62.83 (3) | O2viii—Al1—O4xi | 90.53 (5) |
O3i—Cs1A—O2ii | 78.39 (3) | O2ii—Al1—O4xi | 88.82 (5) |
O2—Cs1A—O2ii | 115.404 (13) | O2ix—Al1—O4xi | 178.50 (6) |
O2v—Cs1A—O2ii | 52.60 (4) | O4x—Al1—O4xi | 89.70 (6) |
O2i—Cs1A—O2ii | 115.404 (13) | O4i—Al1—O4xi | 89.70 (6) |
O2iv—Cs1A—O2ii | 166.91 (4) | O2viii—Al1—Cs1Bx | 123.30 (10) |
O2iii—Cs1A—O2ii | 77.02 (4) | O2ii—Al1—Cs1Bx | 99.54 (13) |
Cs1Bi—Cs1A—As1 | 151.960 (16) | O2ix—Al1—Cs1Bx | 33.98 (6) |
Cs1Bii—Cs1A—As1 | 60.19 (18) | O4x—Al1—Cs1Bx | 81.81 (12) |
O3iii—Cs1A—As1 | 126.11 (2) | O4i—Al1—Cs1Bx | 56.21 (9) |
O3ii—Cs1A—As1 | 78.79 (2) | O4xi—Al1—Cs1Bx | 144.65 (7) |
O3iv—Cs1A—As1 | 77.08 (3) | O2viii—Al1—Cs1Bi | 99.54 (12) |
O3—Cs1A—As1 | 24.02 (2) | O2ii—Al1—Cs1Bi | 33.98 (5) |
O3v—Cs1A—As1 | 133.70 (2) | O2ix—Al1—Cs1Bi | 123.30 (9) |
O3i—Cs1A—As1 | 92.93 (3) | O4x—Al1—Cs1Bi | 144.65 (6) |
O2—Cs1A—As1 | 23.442 (18) | O4i—Al1—Cs1Bi | 81.81 (12) |
O2v—Cs1A—As1 | 98.010 (19) | O4xi—Al1—Cs1Bi | 56.21 (9) |
O2i—Cs1A—As1 | 93.54 (2) | Cs1Bx—Al1—Cs1Bi | 119.552 (13) |
O2iv—Cs1A—As1 | 48.32 (2) | O2viii—Al1—Cs1Bxi | 33.98 (6) |
O2iii—Cs1A—As1 | 146.060 (19) | O2ii—Al1—Cs1Bxi | 123.30 (10) |
O2ii—Cs1A—As1 | 123.48 (2) | O2ix—Al1—Cs1Bxi | 99.54 (14) |
Cs1Bi—Cs1A—As1v | 67.330 (11) | O4x—Al1—Cs1Bxi | 56.21 (10) |
Cs1Bii—Cs1A—As1v | 60.19 (18) | O4i—Al1—Cs1Bxi | 144.65 (7) |
O3iii—Cs1A—As1v | 92.93 (3) | O4xi—Al1—Cs1Bxi | 81.81 (14) |
O3ii—Cs1A—As1v | 77.09 (3) | Cs1Bx—Al1—Cs1Bxi | 119.552 (7) |
O3iv—Cs1A—As1v | 78.78 (2) | Cs1Bi—Al1—Cs1Bxi | 119.552 (4) |
O3—Cs1A—As1v | 133.71 (2) | O2viii—Al1—Cs1Ax | 122.73 (4) |
O3v—Cs1A—As1v | 24.02 (2) | O2ii—Al1—Cs1Ax | 100.35 (4) |
O3i—Cs1A—As1v | 126.11 (2) | O2ix—Al1—Cs1Ax | 33.72 (4) |
O2—Cs1A—As1v | 98.010 (19) | O4x—Al1—Cs1Ax | 81.01 (3) |
O2v—Cs1A—As1v | 23.441 (19) | O4i—Al1—Cs1Ax | 56.75 (4) |
O2i—Cs1A—As1v | 146.06 (2) | O4xi—Al1—Cs1Ax | 144.92 (4) |
O2iv—Cs1A—As1v | 123.484 (19) | Cs1Bx—Al1—Cs1Ax | 0.93 (14) |
O2iii—Cs1A—As1v | 93.54 (2) | Cs1Bi—Al1—Cs1Ax | 120.48 (13) |
O2ii—Cs1A—As1v | 48.32 (2) | Cs1Bxi—Al1—Cs1Ax | 118.65 (14) |
As1—Cs1A—As1v | 120.371 (6) | O2viii—Al1—Cs1A | 100.35 (4) |
Cs1Bi—Cs1A—As1i | 67.330 (8) | O2ii—Al1—Cs1A | 33.72 (4) |
Cs1Bii—Cs1A—As1i | 151.96 (3) | O2ix—Al1—Cs1A | 122.73 (4) |
O3iii—Cs1A—As1i | 77.09 (3) | O4x—Al1—Cs1A | 144.92 (4) |
O3ii—Cs1A—As1i | 92.93 (3) | O4i—Al1—Cs1A | 81.01 (4) |
O3iv—Cs1A—As1i | 133.71 (2) | O4xi—Al1—Cs1A | 56.75 (4) |
O3—Cs1A—As1i | 78.79 (2) | Cs1Bx—Al1—Cs1A | 118.65 (14) |
O3v—Cs1A—As1i | 126.11 (2) | Cs1Bi—Al1—Cs1A | 0.93 (13) |
O3i—Cs1A—As1i | 24.02 (2) | Cs1Bxi—Al1—Cs1A | 120.48 (13) |
O2—Cs1A—As1i | 123.48 (2) | Cs1Ax—Al1—Cs1A | 119.576 (2) |
O2v—Cs1A—As1i | 146.06 (2) | O2viii—Al1—Cs1Aviii | 33.72 (4) |
O2i—Cs1A—As1i | 23.441 (19) | O2ii—Al1—Cs1Aviii | 122.74 (4) |
O2iv—Cs1A—As1i | 98.010 (19) | O2ix—Al1—Cs1Aviii | 100.35 (4) |
O2iii—Cs1A—As1i | 48.32 (2) | O4x—Al1—Cs1Aviii | 56.75 (4) |
O2ii—Cs1A—As1i | 93.54 (2) | O4i—Al1—Cs1Aviii | 144.92 (4) |
As1—Cs1A—As1i | 100.065 (9) | O4xi—Al1—Cs1Aviii | 81.01 (4) |
As1v—Cs1A—As1i | 134.660 (5) | Cs1Bx—Al1—Cs1Aviii | 120.48 (14) |
Cs1Bi—Cs1A—As1iv | 151.959 (16) | Cs1Bi—Al1—Cs1Aviii | 118.65 (13) |
Cs1Bii—Cs1A—As1iv | 67.33 (18) | Cs1Bxi—Al1—Cs1Aviii | 0.93 (14) |
O3iii—Cs1A—As1iv | 78.79 (2) | Cs1Ax—Al1—Cs1Aviii | 119.576 (2) |
O3ii—Cs1A—As1iv | 126.11 (2) | Cs1A—Al1—Cs1Aviii | 119.576 (2) |
O3iv—Cs1A—As1iv | 24.02 (2) | O1xii—As2—O1xiii | 92.41 (5) |
O3—Cs1A—As1iv | 77.08 (3) | O1xii—As2—O1xi | 180.0 |
O3v—Cs1A—As1iv | 92.93 (3) | O1xiii—As2—O1xi | 87.59 (5) |
O3i—Cs1A—As1iv | 133.70 (2) | O1xii—As2—O1i | 87.59 (5) |
O2—Cs1A—As1iv | 48.31 (2) | O1xiii—As2—O1i | 180.00 (10) |
O2v—Cs1A—As1iv | 93.54 (2) | O1xi—As2—O1i | 92.41 (5) |
O2i—Cs1A—As1iv | 98.010 (19) | O1xii—As2—O1xiv | 92.41 (5) |
O2iv—Cs1A—As1iv | 23.441 (18) | O1xiii—As2—O1xiv | 92.41 (5) |
O2iii—Cs1A—As1iv | 123.482 (19) | O1xi—As2—O1xiv | 87.59 (5) |
O2ii—Cs1A—As1iv | 146.060 (19) | O1i—As2—O1xiv | 87.59 (5) |
As1—Cs1A—As1iv | 56.080 (13) | O1xii—As2—O1x | 87.59 (5) |
As1v—Cs1A—As1iv | 100.065 (7) | O1xiii—As2—O1x | 87.59 (5) |
As1i—Cs1A—As1iv | 120.371 (6) | O1xi—As2—O1x | 92.40 (5) |
Cs1Bi—Cs1A—As1iii | 60.186 (15) | O1i—As2—O1x | 92.40 (5) |
Cs1Bii—Cs1A—As1iii | 151.96 (3) | O1xiv—As2—O1x | 180.00 (7) |
O3iii—Cs1A—As1iii | 24.02 (2) | O4iii—As1—O2 | 117.14 (6) |
O3ii—Cs1A—As1iii | 133.70 (2) | O4iii—As1—O1xv | 101.04 (6) |
O3iv—Cs1A—As1iii | 92.93 (3) | O2—As1—O1xv | 114.80 (6) |
O3—Cs1A—As1iii | 126.11 (2) | O4iii—As1—O3 | 110.50 (6) |
O3v—Cs1A—As1iii | 78.79 (2) | O2—As1—O3 | 104.71 (7) |
O3i—Cs1A—As1iii | 77.08 (3) | O1xv—As1—O3 | 108.55 (7) |
O2—Cs1A—As1iii | 146.058 (19) | O4iii—As1—Cs1Bii | 111.95 (18) |
O2v—Cs1A—As1iii | 123.483 (19) | O2—As1—Cs1Bii | 54.3 (3) |
O2i—Cs1A—As1iii | 48.32 (2) | O1xv—As1—Cs1Bii | 146.59 (15) |
O2iv—Cs1A—As1iii | 93.54 (2) | O3—As1—Cs1Bii | 55.4 (2) |
O2iii—Cs1A—As1iii | 23.441 (19) | O4iii—As1—Cs1B | 108.9 (3) |
O2ii—Cs1A—As1iii | 98.011 (19) | O2—As1—Cs1B | 57.4 (2) |
As1—Cs1A—As1iii | 134.660 (5) | O1xv—As1—Cs1B | 149.1 (2) |
As1v—Cs1A—As1iii | 100.065 (7) | O3—As1—Cs1B | 53.82 (8) |
As1i—Cs1A—As1iii | 56.081 (12) | Cs1Bii—As1—Cs1B | 3.7 (5) |
As1iv—Cs1A—As1iii | 100.064 (7) | O4iii—As1—Cs1A | 110.78 (4) |
Cs1Bi—Cs1A—As1ii | 60.186 (14) | O2—As1—Cs1A | 56.07 (4) |
Cs1Bii—Cs1A—As1ii | 67.33 (18) | O1xv—As1—Cs1A | 147.44 (4) |
O3iii—Cs1A—As1ii | 133.70 (2) | O3—As1—Cs1A | 54.16 (5) |
O3ii—Cs1A—As1ii | 24.02 (2) | Cs1Bii—As1—Cs1A | 1.9 (3) |
O3iv—Cs1A—As1ii | 126.11 (2) | Cs1B—As1—Cs1A | 2.0 (3) |
O3—Cs1A—As1ii | 92.93 (3) | O4iii—As1—Cs1Bi | 111.44 (10) |
O3v—Cs1A—As1ii | 77.08 (3) | O2—As1—Cs1Bi | 56.52 (7) |
O3i—Cs1A—As1ii | 78.79 (2) | O1xv—As1—Cs1Bi | 146.64 (11) |
O2—Cs1A—As1ii | 93.55 (2) | O3—As1—Cs1Bi | 53.34 (12) |
O2v—Cs1A—As1ii | 48.32 (2) | Cs1Bii—As1—Cs1Bi | 2.2 (3) |
O2i—Cs1A—As1ii | 123.48 (2) | Cs1B—As1—Cs1Bi | 2.5 (4) |
O2iv—Cs1A—As1ii | 146.060 (19) | Cs1A—As1—Cs1Bi | 0.97 (13) |
O2iii—Cs1A—As1ii | 98.011 (19) | O4iii—As1—Cs1Bxvi | 44.17 (5) |
O2ii—Cs1A—As1ii | 23.441 (19) | O2—As1—Cs1Bxvi | 93.27 (8) |
As1—Cs1A—As1ii | 100.065 (9) | O1xv—As1—Cs1Bxvi | 78.98 (10) |
As1v—Cs1A—As1ii | 56.081 (13) | O3—As1—Cs1Bxvi | 154.47 (5) |
As1i—Cs1A—As1ii | 100.065 (9) | Cs1Bii—As1—Cs1Bxvi | 129.10 (15) |
As1iv—Cs1A—As1ii | 134.660 (5) | Cs1B—As1—Cs1Bxvi | 128.6 (2) |
As1iii—Cs1A—As1ii | 120.371 (6) | Cs1A—As1—Cs1Bxvi | 129.41 (10) |
Cs1Bi—Cs1B—Cs1Bii | 60.00 (4) | Cs1Bi—As1—Cs1Bxvi | 130.38 (4) |
Cs1Bi—Cs1B—O3iii | 94.4 (3) | O4iii—As1—Cs1Axvii | 44.29 (4) |
Cs1Bii—Cs1B—O3iii | 125.9 (2) | O2—As1—Cs1Axvii | 93.71 (4) |
Cs1Bi—Cs1B—O3 | 125.9 (3) | O1xv—As1—Cs1Axvii | 78.36 (4) |
Cs1Bii—Cs1B—O3 | 94.4 (4) | O3—As1—Cs1Axvii | 154.48 (5) |
O3iii—Cs1B—O3 | 135.1 (7) | Cs1Bii—As1—Cs1Axvii | 129.75 (5) |
Cs1Bi—Cs1B—O2i | 111.1 (2) | Cs1B—As1—Cs1Axvii | 129.29 (11) |
Cs1Bii—Cs1B—O2i | 164.59 (9) | Cs1A—As1—Cs1Axvii | 130.055 (13) |
O3iii—Cs1B—O2i | 64.7 (3) | Cs1Bi—As1—Cs1Axvii | 131.03 (14) |
O3—Cs1B—O2i | 80.9 (4) | Cs1Bxvi—As1—Cs1Axvii | 0.65 (10) |
Cs1Bi—Cs1B—O2iv | 164.6 (2) | O4iii—As1—Cs1Bxviii | 45.8 (2) |
Cs1Bii—Cs1B—O2iv | 111.1 (4) | O2—As1—Cs1Bxviii | 92.99 (12) |
O3iii—Cs1B—O2iv | 80.9 (4) | O1xv—As1—Cs1Bxviii | 77.45 (15) |
O3—Cs1B—O2iv | 64.7 (3) | O3—As1—Cs1Bxviii | 155.9 (2) |
O2i—Cs1B—O2iv | 80.3 (5) | Cs1Bii—As1—Cs1Bxviii | 130.167 (13) |
Cs1Bi—Cs1B—O3iv | 117.8 (3) | Cs1B—As1—Cs1Bxviii | 129.84 (3) |
Cs1Bii—Cs1B—O3iv | 81.1 (4) | Cs1A—As1—Cs1Bxviii | 130.54 (7) |
O3iii—Cs1B—O3iv | 70.08 (15) | Cs1Bi—As1—Cs1Bxviii | 131.5 (2) |
O3—Cs1B—O3iv | 101.7 (3) | Cs1Bxvi—As1—Cs1Bxviii | 1.8 (3) |
O2i—Cs1B—O3iv | 114.1 (5) | Cs1Axvii—As1—Cs1Bxviii | 1.5 (2) |
O2iv—Cs1B—O3iv | 46.81 (15) | O4iii—As1—Cs1Bxvii | 42.9 (2) |
Cs1Bi—Cs1B—O3i | 81.1 (3) | O2—As1—Cs1Bxvii | 94.85 (18) |
Cs1Bii—Cs1B—O3i | 117.8 (2) | O1xv—As1—Cs1Bxvii | 78.69 (8) |
O3iii—Cs1B—O3i | 101.7 (3) | O3—As1—Cs1Bxvii | 153.1 (2) |
O3—Cs1B—O3i | 70.08 (15) | Cs1Bii—As1—Cs1Bxvii | 129.92 (2) |
O2i—Cs1B—O3i | 46.81 (15) | Cs1B—As1—Cs1Bxvii | 129.35 (12) |
O2iv—Cs1B—O3i | 114.1 (5) | Cs1A—As1—Cs1Bxvii | 130.167 (19) |
O3iv—Cs1B—O3i | 159.2 (7) | Cs1Bi—As1—Cs1Bxvii | 131.14 (15) |
Cs1Bi—Cs1B—O2 | 123.2 (4) | Cs1Bxvi—As1—Cs1Bxvii | 1.6 (2) |
Cs1Bii—Cs1B—O2 | 64.8 (5) | Cs1Axvii—As1—Cs1Bxvii | 1.4 (2) |
O3iii—Cs1B—O2 | 129.6 (3) | Cs1Bxviii—As1—Cs1Bxvii | 2.9 (4) |
O3—Cs1B—O2 | 46.24 (7) | As1xix—O1—As2xx | 130.17 (7) |
O2i—Cs1B—O2 | 119.0 (5) | As1xix—O1—Cs1Bvi | 81.42 (16) |
O2iv—Cs1B—O2 | 53.68 (15) | As2xx—O1—Cs1Bvi | 129.94 (11) |
O3iv—Cs1B—O2 | 63.29 (6) | As1xix—O1—Cs1Axx | 82.55 (4) |
O3i—Cs1B—O2 | 115.10 (14) | As2xx—O1—Cs1Axx | 129.26 (5) |
Cs1Bi—Cs1B—O2iii | 64.8 (3) | Cs1Bvi—O1—Cs1Axx | 1.14 (17) |
Cs1Bii—Cs1B—O2iii | 123.2 (2) | As1xix—O1—Cs1Bxxi | 83.66 (17) |
O3iii—Cs1B—O2iii | 46.23 (7) | As2xx—O1—Cs1Bxxi | 127.6 (2) |
O3—Cs1B—O2iii | 129.7 (3) | Cs1Bvi—O1—Cs1Bxxi | 2.5 (3) |
O2i—Cs1B—O2iii | 53.68 (15) | Cs1Axx—O1—Cs1Bxxi | 1.7 (2) |
O2iv—Cs1B—O2iii | 119.0 (5) | As1—O2—Al1xvii | 125.94 (7) |
O3iv—Cs1B—O2iii | 115.10 (14) | As1—O2—Cs1Bii | 101.9 (2) |
O3i—Cs1B—O2iii | 63.29 (6) | Al1xvii—O2—Cs1Bii | 127.63 (17) |
O2—Cs1B—O2iii | 172.0 (7) | As1—O2—Cs1B | 98.7 (3) |
Cs1Bi—Cs1B—O3ii | 58.4 (2) | Al1xvii—O2—Cs1B | 129.54 (14) |
Cs1Bii—Cs1B—O3ii | 50.60 (16) | Cs1Bii—O2—Cs1B | 4.1 (6) |
O3iii—Cs1B—O3ii | 151.4 (4) | As1—O2—Cs1A | 100.49 (5) |
O3—Cs1B—O3ii | 68.50 (9) | Al1xvii—O2—Cs1A | 128.67 (5) |
O2i—Cs1B—O3ii | 114.37 (6) | Cs1Bii—O2—Cs1A | 1.6 (2) |
O2iv—Cs1B—O3ii | 127.63 (7) | Cs1B—O2—Cs1A | 2.5 (4) |
O3iv—Cs1B—O3ii | 127.8 (4) | As1—O2—Cs1Bi | 100.86 (7) |
O3i—Cs1B—O3ii | 68.17 (13) | Al1xvii—O2—Cs1Bi | 128.74 (5) |
O2—Cs1B—O3ii | 77.24 (17) | Cs1Bii—O2—Cs1Bi | 1.12 (16) |
O2iii—Cs1B—O3ii | 108.3 (3) | Cs1B—O2—Cs1Bi | 3.5 (5) |
Cs1Bi—Cs1B—O3v | 50.6 (2) | Cs1A—O2—Cs1Bi | 1.08 (14) |
Cs1Bii—Cs1B—O3v | 58.37 (14) | As1—O3—Cs1B | 101.80 (6) |
O3iii—Cs1B—O3v | 68.50 (9) | As1—O3—Cs1Bii | 99.9 (3) |
O3—Cs1B—O3v | 151.4 (4) | Cs1B—O3—Cs1Bii | 4.5 (6) |
O2i—Cs1B—O3v | 127.63 (7) | As1—O3—Cs1A | 101.82 (6) |
O2iv—Cs1B—O3v | 114.37 (6) | Cs1B—O3—Cs1A | 2.4 (3) |
O3iv—Cs1B—O3v | 68.17 (13) | Cs1Bii—O3—Cs1A | 2.5 (4) |
O3i—Cs1B—O3v | 127.8 (4) | As1—O3—Cs1Bi | 103.6 (2) |
O2—Cs1B—O3v | 108.3 (3) | Cs1B—O3—Cs1Bi | 3.5 (5) |
O2iii—Cs1B—O3v | 77.24 (17) | Cs1Bii—O3—Cs1Bi | 3.8 (5) |
O3ii—Cs1B—O3v | 96.0 (5) | Cs1A—O3—Cs1Bi | 1.9 (3) |
Cs1Bi—Cs1B—O2v | 53.28 (17) | As1—O3—H | 105 (3) |
Cs1Bii—Cs1B—O2v | 14.29 (7) | Cs1B—O3—H | 93 (3) |
O3iii—Cs1B—O2v | 112.0 (3) | Cs1Bii—O3—H | 98 (2) |
O3—Cs1B—O2v | 108.5 (3) | Cs1A—O3—H | 96 (2) |
O2i—Cs1B—O2v | 164.4 (4) | Cs1Bi—O3—H | 96 (3) |
O2iv—Cs1B—O2v | 114.85 (9) | As1iii—O4—Al1xx | 127.34 (7) |
O3iv—Cs1B—O2v | 76.9 (2) | As1iii—O4—Cs1Bxxii | 119.06 (10) |
O3i—Cs1B—O2v | 123.6 (5) | Al1xx—O4—Cs1Bxxii | 100.69 (5) |
O2—Cs1B—O2v | 75.4 (2) | As1iii—O4—Cs1Axix | 119.48 (5) |
O2iii—Cs1B—O2v | 112.3 (4) | Al1xx—O4—Cs1Axix | 100.82 (4) |
O3ii—Cs1B—O2v | 60.5 (3) | Cs1Bxxii—O4—Cs1Axix | 0.90 (13) |
O3v—Cs1B—O2v | 44.1 (2) | As1iii—O4—Cs1Bxix | 121.4 (3) |
Cs1Bi—Cs1B—O2ii | 14.29 (3) | Al1xx—O4—Cs1Bxix | 99.51 (19) |
Cs1Bii—Cs1B—O2ii | 53.28 (3) | Cs1Bxxii—O4—Cs1Bxix | 2.7 (4) |
O3iii—Cs1B—O2ii | 108.5 (3) | Cs1Axix—O4—Cs1Bxix | 2.0 (3) |
O3—Cs1B—O2ii | 112.0 (3) | As1iii—O4—Cs1Bxxiii | 117.9 (2) |
O2i—Cs1B—O2ii | 114.85 (9) | Al1xx—O4—Cs1Bxxiii | 102.2 (2) |
O2iv—Cs1B—O2ii | 164.4 (4) | Cs1Bxxii—O4—Cs1Bxxiii | 1.5 (2) |
O3iv—Cs1B—O2ii | 123.6 (5) | Cs1Axix—O4—Cs1Bxxiii | 1.6 (2) |
O3i—Cs1B—O2ii | 76.9 (2) | Cs1Bxix—O4—Cs1Bxxiii | 3.5 (5) |
O2—Cs1B—O2ii | 112.3 (4) | As1iii—O4—Cs1B | 52.18 (19) |
O2iii—Cs1B—O2ii | 75.4 (2) | Al1xx—O4—Cs1B | 75.5 (2) |
O3ii—Cs1B—O2ii | 44.1 (2) | Cs1Bxxii—O4—Cs1B | 135.11 (6) |
O3v—Cs1B—O2ii | 60.5 (3) | Cs1Axix—O4—Cs1B | 136.01 (8) |
O2v—Cs1B—O2ii | 50.4 (3) | Cs1Bxix—O4—Cs1B | 137.3 (2) |
Cs1Bi—Cs1B—O4vi | 131.69 (8) | Cs1Bxxiii—O4—Cs1B | 135.55 (3) |
Cs1Bii—Cs1B—O4vi | 154.46 (10) | As1iii—O4—Cs1Bi | 49.73 (17) |
O3iii—Cs1B—O4vi | 42.3 (2) | Al1xx—O4—Cs1Bi | 78.1 (2) |
O3—Cs1B—O4vi | 92.7 (5) | Cs1Bxxii—O4—Cs1Bi | 133.5 (3) |
O2i—Cs1B—O4vi | 40.9 (2) | Cs1Axix—O4—Cs1Bi | 134.38 (18) |
O2iv—Cs1B—O4vi | 51.1 (3) | Cs1Bxix—O4—Cs1Bi | 135.76 (3) |
O3iv—Cs1B—O4vi | 73.4 (3) | Cs1Bxxiii—O4—Cs1Bi | 133.8 (3) |
O3i—Cs1B—O4vi | 87.7 (4) | Cs1B—O4—Cs1Bi | 3.1 (4) |
O2—Cs1B—O4vi | 104.2 (4) | As1iii—O4—Cs1A | 50.92 (3) |
O2iii—Cs1B—O4vi | 68.2 (2) | Al1xx—O4—Cs1A | 76.77 (3) |
O3ii—Cs1B—O4vi | 153.1 (3) | Cs1Bxxii—O4—Cs1A | 134.61 (13) |
O3v—Cs1B—O4vi | 108.65 (13) | Cs1Axix—O4—Cs1A | 135.51 (3) |
O2v—Cs1B—O4vi | 146.38 (3) | Cs1Bxix—O4—Cs1A | 136.84 (18) |
O2ii—Cs1B—O4vi | 143.57 (3) | Cs1Bxxiii—O4—Cs1A | 135.01 (8) |
Cs1Bi—Cs1B—O4vii | 154.46 (3) | Cs1B—O4—Cs1A | 1.4 (2) |
Cs1Bii—Cs1B—O4vii | 131.7 (2) | Cs1Bi—O4—Cs1A | 1.7 (3) |
O3iii—Cs1B—O4vii | 92.7 (5) | As1iii—O4—Cs1Bii | 50.88 (4) |
O3—Cs1B—O4vii | 42.3 (2) | Al1xx—O4—Cs1Bii | 76.75 (4) |
O2i—Cs1B—O4vii | 51.1 (3) | Cs1Bxxii—O4—Cs1Bii | 135.21 (5) |
O2iv—Cs1B—O4vii | 40.9 (2) | Cs1Axix—O4—Cs1Bii | 136.11 (9) |
O3iv—Cs1B—O4vii | 87.7 (4) | Cs1Bxix—O4—Cs1Bii | 137.4 (3) |
O3i—Cs1B—O4vii | 73.4 (3) | Cs1Bxxiii—O4—Cs1Bii | 135.61 (3) |
O2—Cs1B—O4vii | 68.2 (2) | Cs1B—O4—Cs1Bii | 1.30 (19) |
O2iii—Cs1B—O4vii | 104.2 (4) | Cs1Bi—O4—Cs1Bii | 2.1 (3) |
O3ii—Cs1B—O4vii | 108.65 (13) | Cs1A—O4—Cs1Bii | 0.59 (8) |
Symmetry codes: (i) −y, x−y, z; (ii) −x+y, −x, z; (iii) −x, −x+y, −z+3/2; (iv) y, x, −z+3/2; (v) x−y, −y, −z+3/2; (vi) −y, x−y−1, z; (vii) y, x−1, −z+3/2; (viii) x+1, y+1, z; (ix) −y, x−y+1, z; (x) x, y+1, z; (xi) −x+y+1, −x+1, z; (xii) x−y−1/3, x+1/3, −z+4/3; (xiii) y+2/3, −x+y+4/3, −z+4/3; (xiv) −x+2/3, −y+1/3, −z+4/3; (xv) x−1, y, z; (xvi) −y−1, x−y−1, z; (xvii) x−1, y−1, z; (xviii) −x+y−1, −x−1, z; (xix) x+1, y, z; (xx) x, y−1, z; (xxi) −x+y, −x−1, z; (xxii) −x+y+1, −x, z; (xxiii) −y+1, x−y, z. |
D—H···A | D—H | H···A | D···A | D—H···A |
O3—H···O4vii | 0.88 (2) | 1.94 (2) | 2.7321 (18) | 150 (3) |
Symmetry code: (vii) y, x−1, −z+3/2. |
CsGa2As(HAsO4)6 | Dx = 3.717 Mg m−3 |
Mr = 1186.84 | Mo Kα radiation, λ = 0.71073 Å |
Trigonal, R3c:H | Cell parameters from 2582 reflections |
a = 8.5199 (10) Å | θ = 2.9–32.6° |
c = 50.608 (11) Å | µ = 15.18 mm−1 |
V = 3181.4 (10) Å3 | T = 293 K |
Z = 6 | Pseudo-octahedra, colourless |
F(000) = 3276 | 0.07 × 0.07 × 0.07 mm |
Nonius KappaCCD single-crystal four-circle diffractometer | 1134 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.018 |
φ and ω scans | θmax = 32.6°, θmin = 2.9° |
Absorption correction: multi-scan (HKL SCALEPACK; Otwinowski et al., 2003) | h = −12→12 |
Tmin = 0.416, Tmax = 0.416 | k = −10→10 |
4712 measured reflections | l = −76→76 |
1293 independent reflections |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.018 | All H-atom parameters refined |
wR(F2) = 0.041 | w = 1/[σ2(Fo2) + (0.0155P)2 + 13.7864P] where P = (Fo2 + 2Fc2)/3 |
S = 1.16 | (Δ/σ)max = 0.004 |
1293 reflections | Δρmax = 0.86 e Å−3 |
65 parameters | Δρmin = −0.72 e Å−3 |
2 restraints | Extinction correction: SHELXL-2016/6 (Sheldrick 2015), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
Primary atom site location: structure-invariant direct methods | Extinction coefficient: 0.000080 (16) |
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. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Cs1A | 0.000000 | 0.000000 | 0.750000 | 0.033 (3) | 0.720 (3) |
Cs1B | 0.000000 | −0.030 (5) | 0.750000 | 0.0264 (19) | 0.0932 (9) |
Ga1 | 0.333333 | 0.666667 | 0.75610 (2) | 0.00886 (8) | |
As2 | 0.333333 | 0.666667 | 0.666667 | 0.00779 (10) | |
As1 | −0.44795 (3) | −0.41187 (3) | 0.71128 (2) | 0.00894 (6) | |
O1 | 0.3969 (2) | −0.47002 (19) | 0.68643 (3) | 0.0119 (3) | |
O2 | −0.4545 (2) | −0.27504 (19) | 0.73418 (3) | 0.0113 (3) | |
O3 | −0.2351 (2) | −0.2915 (2) | 0.69800 (4) | 0.0203 (3) | |
O4 | 0.4903 (2) | −0.1257 (2) | 0.77880 (3) | 0.0121 (3) | |
H | −0.179 (5) | −0.350 (5) | 0.7009 (7) | 0.045 (11)* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Cs1A | 0.030 (4) | 0.030 (4) | 0.041 (2) | 0.015 (2) | 0.000 | 0.000 |
Cs1B | 0.021 (6) | 0.024 (4) | 0.034 (5) | 0.010 (3) | 0.002 (2) | 0.0011 (11) |
Ga1 | 0.00933 (11) | 0.00933 (11) | 0.00791 (16) | 0.00466 (6) | 0.000 | 0.000 |
As2 | 0.00862 (13) | 0.00862 (13) | 0.00615 (19) | 0.00431 (7) | 0.000 | 0.000 |
As1 | 0.00989 (10) | 0.00944 (10) | 0.00872 (9) | 0.00576 (8) | 0.00007 (7) | 0.00054 (7) |
O1 | 0.0154 (7) | 0.0121 (6) | 0.0097 (6) | 0.0081 (6) | −0.0034 (5) | 0.0000 (5) |
O2 | 0.0114 (6) | 0.0108 (6) | 0.0114 (6) | 0.0054 (5) | 0.0004 (5) | −0.0020 (5) |
O3 | 0.0122 (7) | 0.0210 (8) | 0.0281 (9) | 0.0086 (7) | 0.0080 (6) | 0.0067 (7) |
O4 | 0.0143 (7) | 0.0101 (6) | 0.0143 (6) | 0.0079 (6) | −0.0036 (5) | −0.0039 (5) |
Cs1A—Cs1Bi | 0.25 (5) | Cs1B—O2 | 3.451 (2) |
Cs1A—Cs1Bii | 0.25 (4) | Cs1B—O2iii | 3.451 (2) |
Cs1A—O2 | 3.4719 (16) | Cs1B—O3ii | 3.65 (3) |
Cs1A—O2iii | 3.4719 (15) | Cs1B—O3v | 3.65 (3) |
Cs1A—O2iv | 3.4719 (16) | Cs1B—O2ii | 3.70 (4) |
Cs1A—O2ii | 3.4719 (15) | Cs1B—O2v | 3.70 (4) |
Cs1A—O2v | 3.4719 (15) | Cs1B—O4vi | 3.95 (4) |
Cs1A—O2i | 3.4719 (15) | Cs1B—O4vii | 3.95 (4) |
Cs1A—O3iii | 3.4828 (19) | Cs1B—As1iv | 4.043 (19) |
Cs1A—O3ii | 3.4828 (19) | Cs1B—As1i | 4.043 (19) |
Cs1A—O3iv | 3.4829 (19) | Cs1B—As1iii | 4.072 (14) |
Cs1A—O3v | 3.4829 (19) | Cs1B—As1 | 4.072 (14) |
Cs1A—O3i | 3.4829 (19) | Ga1—O2viii | 1.9612 (14) |
Cs1A—O3 | 3.483 (2) | Ga1—O2ii | 1.9612 (15) |
Cs1A—As1iii | 4.1625 (5) | Ga1—O2ix | 1.9612 (15) |
Cs1A—As1v | 4.1625 (5) | Ga1—O4x | 1.9679 (15) |
Cs1A—As1iv | 4.1625 (5) | Ga1—O4i | 1.9679 (15) |
Cs1A—As1ii | 4.1625 (5) | Ga1—O4xi | 1.9679 (15) |
Cs1A—As1i | 4.1625 (5) | As2—O1xii | 1.8109 (14) |
Cs1A—As1 | 4.1626 (5) | As2—O1xiii | 1.8109 (15) |
Cs1B—Cs1Bi | 0.44 (8) | As2—O1xiv | 1.8109 (14) |
Cs1B—Cs1Bii | 0.44 (7) | As2—O1i | 1.8109 (15) |
Cs1B—O2iv | 3.28 (3) | As2—O1xi | 1.8109 (14) |
Cs1B—O2i | 3.28 (3) | As2—O1x | 1.8109 (14) |
Cs1B—O3iii | 3.383 (16) | As1—O2 | 1.6646 (14) |
Cs1B—O3 | 3.383 (16) | As1—O4iii | 1.6670 (15) |
Cs1B—O3iv | 3.436 (7) | As1—O1xv | 1.7089 (14) |
Cs1B—O3i | 3.436 (7) | As1—O3 | 1.7125 (17) |
Cs1Bi—Cs1A—Cs1Bii | 120.0 (3) | Cs1Bii—Cs1B—O4vii | 153.66 (17) |
Cs1Bi—Cs1A—O2 | 153.53 (4) | O2iv—Cs1B—O4vii | 52.0 (6) |
Cs1Bii—Cs1A—O2 | 38.9 (2) | O2i—Cs1B—O4vii | 43.4 (5) |
Cs1Bi—Cs1A—O2iii | 38.93 (3) | O3iii—Cs1B—O4vii | 42.8 (4) |
Cs1Bii—Cs1A—O2iii | 153.5 (2) | O3—Cs1B—O4vii | 94.6 (9) |
O2—Cs1A—O2iii | 166.53 (5) | O3iv—Cs1B—O4vii | 74.4 (6) |
Cs1Bi—Cs1A—O2iv | 153.53 (4) | O3i—Cs1B—O4vii | 90.2 (7) |
Cs1Bii—Cs1A—O2iv | 83.3 (3) | O2—Cs1B—O4vii | 105.9 (9) |
O2—Cs1A—O2iv | 52.94 (5) | O2iii—Cs1B—O4vii | 69.3 (5) |
O2iii—Cs1A—O2iv | 114.848 (17) | O3ii—Cs1B—O4vii | 155.2 (6) |
Cs1Bi—Cs1A—O2ii | 38.93 (3) | O3v—Cs1B—O4vii | 108.8 (2) |
Cs1Bii—Cs1A—O2ii | 83.3 (3) | O2ii—Cs1B—O4vii | 144.37 (3) |
O2—Cs1A—O2ii | 114.849 (17) | O2v—Cs1B—O4vii | 145.20 (3) |
O2iii—Cs1A—O2ii | 77.86 (5) | O4vi—Cs1B—O4vii | 51.9 (5) |
O2iv—Cs1A—O2ii | 166.53 (5) | Cs1Bi—Cs1B—As1iv | 139.7 (5) |
Cs1Bi—Cs1A—O2v | 83.27 (2) | Cs1Bii—Cs1B—As1iv | 90.7 (7) |
Cs1Bii—Cs1A—O2v | 38.9 (2) | O2iv—Cs1B—As1iv | 23.43 (7) |
O2—Cs1A—O2v | 77.86 (5) | O2i—Cs1B—As1iv | 104.5 (10) |
O2iii—Cs1A—O2v | 114.847 (17) | O3iii—Cs1B—As1iv | 81.1 (5) |
O2iv—Cs1A—O2v | 114.848 (17) | O3—Cs1B—As1iv | 80.2 (5) |
O2ii—Cs1A—O2v | 52.94 (5) | O3iv—Cs1B—As1iv | 24.81 (16) |
Cs1Bi—Cs1A—O2i | 83.27 (2) | O3i—Cs1B—As1iv | 140.9 (11) |
Cs1Bii—Cs1A—O2i | 153.5 (2) | O2—Cs1B—As1iv | 50.4 (2) |
O2—Cs1A—O2i | 114.848 (17) | O2iii—Cs1B—As1iv | 126.7 (7) |
O2iii—Cs1A—O2i | 52.94 (5) | O3ii—Cs1B—As1iv | 124.7 (3) |
O2iv—Cs1A—O2i | 77.86 (5) | O3v—Cs1B—As1iv | 92.41 (13) |
O2ii—Cs1A—O2i | 114.848 (17) | O2ii—Cs1B—As1iv | 141.3 (8) |
O2v—Cs1A—O2i | 166.53 (5) | O2v—Cs1B—As1iv | 91.9 (3) |
Cs1Bi—Cs1A—O3iii | 77.37 (3) | O4vi—Cs1B—As1iv | 66.4 (5) |
Cs1Bii—Cs1A—O3iii | 130.09 (5) | O4vii—Cs1B—As1iv | 66.1 (5) |
O2—Cs1A—O3iii | 127.26 (4) | Cs1Bi—Cs1B—As1i | 90.7 (5) |
O2iii—Cs1A—O3iii | 45.15 (4) | Cs1Bii—Cs1B—As1i | 139.7 (4) |
O2iv—Cs1A—O3iii | 77.63 (4) | O2iv—Cs1B—As1i | 104.5 (10) |
O2ii—Cs1A—O3iii | 111.42 (4) | O2i—Cs1B—As1i | 23.43 (7) |
O2v—Cs1A—O3iii | 113.36 (4) | O3iii—Cs1B—As1i | 80.2 (5) |
O2i—Cs1A—O3iii | 63.40 (4) | O3—Cs1B—As1i | 81.1 (5) |
Cs1Bi—Cs1A—O3ii | 77.37 (3) | O3iv—Cs1B—As1i | 140.9 (11) |
Cs1Bii—Cs1A—O3ii | 64.82 (14) | O3i—Cs1B—As1i | 24.81 (16) |
O2—Cs1A—O3ii | 77.64 (4) | O2—Cs1B—As1i | 126.7 (7) |
O2iii—Cs1A—O3ii | 111.42 (4) | O2iii—Cs1B—As1i | 50.4 (2) |
O2iv—Cs1A—O3ii | 127.26 (4) | O3ii—Cs1B—As1i | 92.41 (13) |
O2ii—Cs1A—O3ii | 45.15 (4) | O3v—Cs1B—As1i | 124.7 (3) |
O2v—Cs1A—O3ii | 63.40 (4) | O2ii—Cs1B—As1i | 91.9 (3) |
O2i—Cs1A—O3ii | 113.36 (4) | O2v—Cs1B—As1i | 141.3 (8) |
O3iii—Cs1A—O3ii | 154.75 (6) | O4vi—Cs1B—As1i | 66.1 (5) |
Cs1Bi—Cs1A—O3iv | 130.09 (3) | O4vii—Cs1B—As1i | 66.4 (5) |
Cs1Bii—Cs1A—O3iv | 64.82 (15) | As1iv—Cs1B—As1i | 126.9 (11) |
O2—Cs1A—O3iv | 63.40 (4) | Cs1Bi—Cs1B—As1iii | 83.1 (5) |
O2iii—Cs1A—O3iv | 113.36 (4) | Cs1Bii—Cs1B—As1iii | 133.8 (4) |
O2iv—Cs1A—O3iv | 45.15 (4) | O2iv—Cs1B—As1iii | 97.9 (8) |
O2ii—Cs1A—O3iv | 127.26 (4) | O2i—Cs1B—As1iii | 50.8 (3) |
O2v—Cs1A—O3iv | 77.63 (4) | O3iii—Cs1B—As1iii | 24.39 (9) |
O2i—Cs1A—O3iv | 111.42 (4) | O3—Cs1B—As1iii | 132.1 (10) |
O3iii—Cs1A—O3iv | 69.12 (4) | O3iv—Cs1B—As1iii | 95.2 (4) |
O3ii—Cs1A—O3iv | 129.64 (6) | O3i—Cs1B—As1iii | 79.1 (3) |
Cs1Bi—Cs1A—O3v | 64.82 (4) | O2—Cs1B—As1iii | 152.4 (10) |
Cs1Bii—Cs1A—O3v | 77.37 (17) | O2iii—Cs1B—As1iii | 23.78 (13) |
O2—Cs1A—O3v | 111.41 (4) | O3ii—Cs1B—As1iii | 131.7 (5) |
O2iii—Cs1A—O3v | 77.64 (4) | O3v—Cs1B—As1iii | 77.69 (14) |
O2iv—Cs1A—O3v | 113.36 (4) | O2ii—Cs1B—As1iii | 96.6 (4) |
O2ii—Cs1A—O3v | 63.40 (4) | O2v—Cs1B—As1iii | 119.1 (6) |
O2v—Cs1A—O3v | 45.15 (4) | O4vi—Cs1B—As1iii | 94.1 (8) |
O2i—Cs1A—O3v | 127.26 (4) | O4vii—Cs1B—As1iii | 48.3 (3) |
O3iii—Cs1A—O3v | 69.12 (4) | As1iv—Cs1B—As1iii | 103.2 (6) |
O3ii—Cs1A—O3v | 99.81 (6) | As1i—Cs1B—As1iii | 58.3 (3) |
O3iv—Cs1A—O3v | 69.12 (4) | Cs1Bi—Cs1B—As1 | 133.8 (6) |
Cs1Bi—Cs1A—O3i | 64.82 (3) | Cs1Bii—Cs1B—As1 | 83.1 (7) |
Cs1Bii—Cs1A—O3i | 130.09 (5) | O2iv—Cs1B—As1 | 50.8 (3) |
O2—Cs1A—O3i | 113.36 (4) | O2i—Cs1B—As1 | 97.9 (8) |
O2iii—Cs1A—O3i | 63.40 (4) | O3iii—Cs1B—As1 | 132.1 (10) |
O2iv—Cs1A—O3i | 111.42 (4) | O3—Cs1B—As1 | 24.39 (9) |
O2ii—Cs1A—O3i | 77.64 (4) | O3iv—Cs1B—As1 | 79.2 (3) |
O2v—Cs1A—O3i | 127.26 (4) | O3i—Cs1B—As1 | 95.2 (4) |
O2i—Cs1A—O3i | 45.15 (4) | O2—Cs1B—As1 | 23.78 (13) |
O3iii—Cs1A—O3i | 99.81 (6) | O2iii—Cs1B—As1 | 152.4 (10) |
O3ii—Cs1A—O3i | 69.12 (5) | O3ii—Cs1B—As1 | 77.69 (14) |
O3iv—Cs1A—O3i | 154.75 (5) | O3v—Cs1B—As1 | 131.7 (5) |
O3v—Cs1A—O3i | 129.64 (6) | O2ii—Cs1B—As1 | 119.1 (6) |
Cs1Bi—Cs1A—O3 | 130.09 (3) | O2v—Cs1B—As1 | 96.6 (4) |
Cs1Bii—Cs1A—O3 | 77.37 (17) | O4vi—Cs1B—As1 | 48.3 (3) |
O2—Cs1A—O3 | 45.15 (4) | O4vii—Cs1B—As1 | 94.1 (8) |
O2iii—Cs1A—O3 | 127.26 (4) | As1iv—Cs1B—As1 | 58.3 (3) |
O2iv—Cs1A—O3 | 63.40 (4) | As1i—Cs1B—As1 | 103.2 (6) |
O2ii—Cs1A—O3 | 113.36 (4) | As1iii—Cs1B—As1 | 141.4 (11) |
O2v—Cs1A—O3 | 111.42 (4) | O2viii—Ga1—O2ii | 91.15 (6) |
O2i—Cs1A—O3 | 77.63 (4) | O2viii—Ga1—O2ix | 91.15 (6) |
O3iii—Cs1A—O3 | 129.64 (6) | O2ii—Ga1—O2ix | 91.15 (6) |
O3ii—Cs1A—O3 | 69.12 (5) | O2viii—Ga1—O4x | 90.84 (6) |
O3iv—Cs1A—O3 | 99.81 (6) | O2ii—Ga1—O4x | 178.00 (6) |
O3v—Cs1A—O3 | 154.75 (6) | O2ix—Ga1—O4x | 88.66 (6) |
O3i—Cs1A—O3 | 69.12 (5) | O2viii—Ga1—O4i | 88.66 (6) |
Cs1Bi—Cs1A—As1iii | 60.306 (12) | O2ii—Ga1—O4i | 90.84 (6) |
Cs1Bii—Cs1A—As1iii | 151.64 (4) | O2ix—Ga1—O4i | 178.00 (6) |
O2—Cs1A—As1iii | 146.15 (2) | O4x—Ga1—O4i | 89.35 (6) |
O2iii—Cs1A—As1iii | 22.98 (2) | O2viii—Ga1—O4xi | 178.00 (6) |
O2iv—Cs1A—As1iii | 93.23 (2) | O2ii—Ga1—O4xi | 88.66 (6) |
O2ii—Cs1A—As1iii | 98.62 (2) | O2ix—Ga1—O4xi | 90.84 (6) |
O2v—Cs1A—As1iii | 122.59 (2) | O4x—Ga1—O4xi | 89.35 (6) |
O2i—Cs1A—As1iii | 49.10 (2) | O4i—Ga1—O4xi | 89.35 (7) |
O3iii—Cs1A—As1iii | 23.83 (3) | O2viii—Ga1—Cs1Bx | 34.15 (10) |
O3ii—Cs1A—As1iii | 134.28 (3) | O2ii—Ga1—Cs1Bx | 99.2 (3) |
O3iv—Cs1A—As1iii | 92.90 (3) | O2ix—Ga1—Cs1Bx | 123.8 (2) |
O3v—Cs1A—As1iii | 78.30 (3) | O4x—Ga1—Cs1Bx | 82.5 (2) |
O3i—Cs1A—As1iii | 77.37 (3) | O4i—Ga1—Cs1Bx | 55.68 (16) |
O3—Cs1A—As1iii | 125.98 (3) | O4xi—Ga1—Cs1Bx | 143.97 (12) |
Cs1Bi—Cs1A—As1v | 67.383 (11) | O2viii—Ga1—Cs1Bi | 123.79 (17) |
Cs1Bii—Cs1A—As1v | 60.3 (2) | O2ii—Ga1—Cs1Bi | 34.15 (9) |
O2—Cs1A—As1v | 98.62 (2) | O2ix—Ga1—Cs1Bi | 99.2 (2) |
O2iii—Cs1A—As1v | 93.23 (2) | O4x—Ga1—Cs1Bi | 143.97 (10) |
O2iv—Cs1A—As1v | 122.59 (2) | O4i—Ga1—Cs1Bi | 82.5 (2) |
O2ii—Cs1A—As1v | 49.10 (2) | O4xi—Ga1—Cs1Bi | 55.68 (16) |
O2v—Cs1A—As1v | 22.98 (2) | Cs1Bx—Ga1—Cs1Bi | 119.57 (2) |
O2i—Cs1A—As1v | 146.15 (2) | O2viii—Ga1—Cs1Bxi | 99.2 (3) |
O3iii—Cs1A—As1v | 92.90 (3) | O2ii—Ga1—Cs1Bxi | 123.79 (19) |
O3ii—Cs1A—As1v | 77.37 (3) | O2ix—Ga1—Cs1Bxi | 34.15 (12) |
O3iv—Cs1A—As1v | 78.29 (3) | O4x—Ga1—Cs1Bxi | 55.68 (19) |
O3v—Cs1A—As1v | 23.82 (3) | O4i—Ga1—Cs1Bxi | 143.97 (13) |
O3i—Cs1A—As1v | 125.98 (3) | O4xi—Ga1—Cs1Bxi | 82.5 (3) |
O3—Cs1A—As1v | 134.28 (3) | Cs1Bx—Ga1—Cs1Bxi | 119.575 (14) |
As1iii—Cs1A—As1v | 99.647 (7) | Cs1Bi—Ga1—Cs1Bxi | 119.575 (5) |
Cs1Bi—Cs1A—As1iv | 151.635 (12) | O2viii—Ga1—Cs1Ax | 33.70 (4) |
Cs1Bii—Cs1A—As1iv | 67.4 (2) | O2ii—Ga1—Cs1Ax | 100.57 (4) |
O2—Cs1A—As1iv | 49.10 (2) | O2ix—Ga1—Cs1Ax | 122.84 (4) |
O2iii—Cs1A—As1iv | 122.59 (2) | O4x—Ga1—Cs1Ax | 81.19 (4) |
O2iv—Cs1A—As1iv | 22.98 (2) | O4i—Ga1—Cs1Ax | 56.58 (4) |
O2ii—Cs1A—As1iv | 146.15 (2) | O4xi—Ga1—Cs1Ax | 144.45 (5) |
O2v—Cs1A—As1iv | 93.23 (2) | Cs1Bx—Ga1—Cs1Ax | 1.6 (3) |
O2i—Cs1A—As1iv | 98.62 (2) | Cs1Bi—Ga1—Cs1Ax | 121.1 (3) |
O3iii—Cs1A—As1iv | 78.30 (3) | Cs1Bxi—Ga1—Cs1Ax | 118.1 (3) |
O3ii—Cs1A—As1iv | 125.98 (3) | O2viii—Ga1—Cs1A | 122.84 (4) |
O3iv—Cs1A—As1iv | 23.83 (3) | O2ii—Ga1—Cs1A | 33.70 (4) |
O3v—Cs1A—As1iv | 92.90 (3) | O2ix—Ga1—Cs1A | 100.57 (4) |
O3i—Cs1A—As1iv | 134.28 (3) | O4x—Ga1—Cs1A | 144.45 (5) |
O3—Cs1A—As1iv | 77.37 (3) | O4i—Ga1—Cs1A | 81.19 (4) |
As1iii—Cs1A—As1iv | 99.647 (7) | O4xi—Ga1—Cs1A | 56.58 (4) |
As1v—Cs1A—As1iv | 99.647 (8) | Cs1Bx—Ga1—Cs1A | 118.1 (3) |
Cs1Bi—Cs1A—As1ii | 60.306 (11) | Cs1Bi—Ga1—Cs1A | 1.6 (3) |
Cs1Bii—Cs1A—As1ii | 67.4 (2) | Cs1Bxi—Ga1—Cs1A | 121.1 (3) |
O2—Cs1A—As1ii | 93.23 (2) | Cs1Ax—Ga1—Cs1A | 119.612 (1) |
O2iii—Cs1A—As1ii | 98.62 (2) | O2viii—Ga1—Cs1Aix | 100.57 (4) |
O2iv—Cs1A—As1ii | 146.15 (2) | O2ii—Ga1—Cs1Aix | 122.84 (4) |
O2ii—Cs1A—As1ii | 22.98 (2) | O2ix—Ga1—Cs1Aix | 33.70 (4) |
O2v—Cs1A—As1ii | 49.10 (2) | O4x—Ga1—Cs1Aix | 56.58 (4) |
O2i—Cs1A—As1ii | 122.59 (2) | O4i—Ga1—Cs1Aix | 144.45 (5) |
O3iii—Cs1A—As1ii | 134.28 (3) | O4xi—Ga1—Cs1Aix | 81.19 (4) |
O3ii—Cs1A—As1ii | 23.83 (3) | Cs1Bx—Ga1—Cs1Aix | 121.1 (3) |
O3iv—Cs1A—As1ii | 125.98 (3) | Cs1Bi—Ga1—Cs1Aix | 118.1 (3) |
O3v—Cs1A—As1ii | 77.37 (3) | Cs1Bxi—Ga1—Cs1Aix | 1.6 (3) |
O3i—Cs1A—As1ii | 78.30 (3) | Cs1Ax—Ga1—Cs1Aix | 119.612 (1) |
O3—Cs1A—As1ii | 92.90 (3) | Cs1A—Ga1—Cs1Aix | 119.612 (1) |
As1iii—Cs1A—As1ii | 120.612 (7) | O1xii—As2—O1xiii | 92.46 (6) |
As1v—Cs1A—As1ii | 56.729 (13) | O1xii—As2—O1xiv | 92.45 (6) |
As1iv—Cs1A—As1ii | 134.766 (6) | O1xiii—As2—O1xiv | 92.45 (6) |
Cs1Bi—Cs1A—As1i | 67.383 (6) | O1xii—As2—O1i | 87.55 (6) |
Cs1Bii—Cs1A—As1i | 151.64 (4) | O1xiii—As2—O1i | 180.00 (12) |
O2—Cs1A—As1i | 122.59 (2) | O1xiv—As2—O1i | 87.55 (6) |
O2iii—Cs1A—As1i | 49.10 (2) | O1xii—As2—O1xi | 180.0 |
O2iv—Cs1A—As1i | 98.62 (2) | O1xiii—As2—O1xi | 87.55 (6) |
O2ii—Cs1A—As1i | 93.23 (2) | O1xiv—As2—O1xi | 87.55 (6) |
O2v—Cs1A—As1i | 146.15 (2) | O1i—As2—O1xi | 92.45 (6) |
O2i—Cs1A—As1i | 22.98 (2) | O1xii—As2—O1x | 87.55 (6) |
O3iii—Cs1A—As1i | 77.37 (3) | O1xiii—As2—O1x | 87.55 (6) |
O3ii—Cs1A—As1i | 92.90 (3) | O1xiv—As2—O1x | 180.00 (8) |
O3iv—Cs1A—As1i | 134.29 (3) | O1i—As2—O1x | 92.45 (6) |
O3v—Cs1A—As1i | 125.98 (3) | O1xi—As2—O1x | 92.45 (6) |
O3i—Cs1A—As1i | 23.82 (3) | O2—As1—O4iii | 117.09 (7) |
O3—Cs1A—As1i | 78.30 (3) | O2—As1—O1xv | 115.06 (7) |
As1iii—Cs1A—As1i | 56.729 (13) | O4iii—As1—O1xv | 100.76 (7) |
As1v—Cs1A—As1i | 134.766 (7) | O2—As1—O3 | 104.49 (8) |
As1iv—Cs1A—As1i | 120.612 (7) | O4iii—As1—O3 | 110.80 (8) |
As1ii—Cs1A—As1i | 99.647 (9) | O1xv—As1—O3 | 108.60 (8) |
Cs1Bi—Cs1A—As1 | 151.634 (13) | O2—As1—Cs1Bii | 51.6 (5) |
Cs1Bii—Cs1A—As1 | 60.3 (2) | O4iii—As1—Cs1Bii | 113.4 (3) |
O2—Cs1A—As1 | 22.98 (2) | O1xv—As1—Cs1Bii | 145.8 (3) |
O2iii—Cs1A—As1 | 146.15 (2) | O3—As1—Cs1Bii | 57.4 (4) |
O2iv—Cs1A—As1 | 49.10 (2) | O2—As1—Cs1B | 56.7 (4) |
O2ii—Cs1A—As1 | 122.58 (2) | O4iii—As1—Cs1B | 108.4 (6) |
O2v—Cs1A—As1 | 98.62 (2) | O1xv—As1—Cs1B | 150.0 (5) |
O2i—Cs1A—As1 | 93.23 (2) | O3—As1—Cs1B | 54.65 (13) |
O3iii—Cs1A—As1 | 125.98 (3) | Cs1Bii—As1—Cs1B | 6.2 (11) |
O3ii—Cs1A—As1 | 78.29 (3) | O2—As1—Cs1A | 54.52 (5) |
O3iv—Cs1A—As1 | 77.37 (3) | O4iii—As1—Cs1A | 111.50 (5) |
O3v—Cs1A—As1 | 134.29 (3) | O1xv—As1—Cs1A | 147.27 (5) |
O3i—Cs1A—As1 | 92.89 (3) | O3—As1—Cs1A | 55.24 (6) |
O3—Cs1A—As1 | 23.82 (3) | Cs1Bii—As1—Cs1A | 3.1 (5) |
As1iii—Cs1A—As1 | 134.766 (6) | Cs1B—As1—Cs1A | 3.3 (6) |
As1v—Cs1A—As1 | 120.613 (7) | O2—As1—Cs1Bi | 55.25 (13) |
As1iv—Cs1A—As1 | 56.731 (13) | O4iii—As1—Cs1Bi | 112.60 (18) |
As1ii—Cs1A—As1 | 99.647 (9) | O1xv—As1—Cs1Bi | 146.0 (2) |
As1i—Cs1A—As1 | 99.646 (9) | O3—As1—Cs1Bi | 53.9 (2) |
Cs1Bi—Cs1B—Cs1Bii | 60.00 (6) | Cs1Bii—As1—Cs1Bi | 3.7 (6) |
Cs1Bi—Cs1B—O2iv | 162.9 (4) | Cs1B—As1—Cs1Bi | 4.2 (7) |
Cs1Bii—Cs1B—O2iv | 109.7 (7) | Cs1A—As1—Cs1Bi | 1.6 (3) |
Cs1Bi—Cs1B—O2i | 109.7 (5) | O2—As1—Cs1Bxvi | 93.88 (14) |
Cs1Bii—Cs1B—O2i | 162.9 (3) | O4iii—As1—Cs1Bxvi | 42.74 (6) |
O2iv—Cs1B—O2i | 83.4 (10) | O1xv—As1—Cs1Bxvi | 79.72 (19) |
Cs1Bi—Cs1B—O3iii | 93.3 (6) | O3—As1—Cs1Bxvi | 153.38 (6) |
Cs1Bii—Cs1B—O3iii | 124.8 (5) | Cs1Bii—As1—Cs1Bxvi | 127.8 (3) |
O2iv—Cs1B—O3iii | 81.8 (7) | Cs1B—As1—Cs1Bxvi | 127.1 (4) |
O2i—Cs1B—O3iii | 66.5 (5) | Cs1A—As1—Cs1Bxvi | 128.4 (2) |
Cs1Bi—Cs1B—O3 | 124.8 (6) | Cs1Bi—As1—Cs1Bxvi | 129.96 (7) |
Cs1Bii—Cs1B—O3 | 93.3 (7) | O2—As1—Cs1Axvii | 94.63 (5) |
O2iv—Cs1B—O3 | 66.5 (5) | O4iii—As1—Cs1Axvii | 42.93 (5) |
O2i—Cs1B—O3 | 81.8 (7) | O1xv—As1—Cs1Axvii | 78.68 (5) |
O3iii—Cs1B—O3 | 137.4 (14) | O3—As1—Cs1Axvii | 153.41 (6) |
Cs1Bi—Cs1B—O3iv | 116.2 (7) | Cs1Bii—As1—Cs1Axvii | 128.92 (12) |
Cs1Bii—Cs1B—O3iv | 79.3 (8) | Cs1B—As1—Cs1Axvii | 128.2 (2) |
O2iv—Cs1B—O3iv | 46.8 (3) | Cs1A—As1—Cs1Axvii | 129.479 (13) |
O2i—Cs1B—O3iv | 117.7 (11) | Cs1Bi—As1—Cs1Axvii | 131.1 (3) |
O3iii—Cs1B—O3iv | 70.8 (3) | Cs1Bxvi—As1—Cs1Axvii | 1.1 (2) |
O3—Cs1B—O3iv | 102.8 (5) | O2—As1—Cs1Bxviii | 93.5 (2) |
Cs1Bi—Cs1B—O3i | 79.3 (6) | O4iii—As1—Cs1Bxviii | 45.4 (4) |
Cs1Bii—Cs1B—O3i | 116.2 (5) | O1xv—As1—Cs1Bxviii | 77.2 (3) |
O2iv—Cs1B—O3i | 117.7 (11) | O3—As1—Cs1Bxviii | 155.7 (4) |
O2i—Cs1B—O3i | 46.8 (3) | Cs1Bii—As1—Cs1Bxviii | 129.53 (5) |
O3iii—Cs1B—O3i | 102.8 (5) | Cs1B—As1—Cs1Bxviii | 129.12 (6) |
O3—Cs1B—O3i | 70.8 (3) | Cs1A—As1—Cs1Bxviii | 130.25 (12) |
O3iv—Cs1B—O3i | 163.0 (14) | Cs1Bi—As1—Cs1Bxviii | 131.8 (4) |
Cs1Bi—Cs1B—O2 | 121.6 (7) | Cs1Bxvi—As1—Cs1Bxviii | 3.0 (5) |
Cs1Bii—Cs1B—O2 | 63.4 (9) | Cs1Axvii—As1—Cs1Bxviii | 2.5 (4) |
O2iv—Cs1B—O2 | 54.7 (3) | O2—As1—Cs1Bxvii | 96.5 (3) |
O2i—Cs1B—O2 | 120.8 (10) | O4iii—As1—Cs1Bxvii | 40.7 (4) |
O3iii—Cs1B—O2 | 131.5 (6) | O1xv—As1—Cs1Bxvii | 79.23 (14) |
O3—Cs1B—O2 | 45.98 (12) | O3—As1—Cs1Bxvii | 151.1 (4) |
O3iv—Cs1B—O2 | 64.09 (9) | Cs1Bii—As1—Cs1Bxvii | 129.27 (4) |
O3i—Cs1B—O2 | 115.1 (2) | Cs1B—As1—Cs1Bxvii | 128.2 (3) |
Cs1Bi—Cs1B—O2iii | 63.4 (7) | Cs1A—As1—Cs1Bxvii | 129.66 (3) |
Cs1Bii—Cs1B—O2iii | 121.6 (5) | Cs1Bi—As1—Cs1Bxvii | 131.2 (3) |
O2iv—Cs1B—O2iii | 120.8 (10) | Cs1Bxvi—As1—Cs1Bxvii | 2.7 (4) |
O2i—Cs1B—O2iii | 54.7 (3) | Cs1Axvii—As1—Cs1Bxvii | 2.3 (4) |
O3iii—Cs1B—O2iii | 45.98 (12) | Cs1Bxviii—As1—Cs1Bxvii | 4.7 (8) |
O3—Cs1B—O2iii | 131.5 (6) | As1xix—O1—As2xx | 131.05 (8) |
O3iv—Cs1B—O2iii | 115.1 (2) | As1xix—O1—Cs1Bvii | 80.6 (3) |
O3i—Cs1B—O2iii | 64.09 (9) | As2xx—O1—Cs1Bvii | 130.0 (2) |
O2—Cs1B—O2iii | 174.9 (14) | As1—O2—Ga1xvii | 124.47 (8) |
Cs1Bi—Cs1B—O3ii | 57.6 (4) | As1—O2—Cs1Bii | 105.0 (5) |
Cs1Bii—Cs1B—O3ii | 49.5 (3) | Ga1xvii—O2—Cs1Bii | 126.2 (4) |
O2iv—Cs1B—O3ii | 128.02 (8) | As1—O2—Cs1B | 99.5 (5) |
O2i—Cs1B—O3ii | 113.88 (5) | Ga1xvii—O2—Cs1B | 129.4 (2) |
O3iii—Cs1B—O3ii | 150.1 (9) | Cs1Bii—O2—Cs1B | 6.9 (12) |
O3—Cs1B—O3ii | 68.2 (2) | As1—O2—Cs1A | 102.50 (6) |
O3iv—Cs1B—O3ii | 125.6 (7) | Ga1xvii—O2—Cs1A | 128.04 (6) |
O3i—Cs1B—O3ii | 67.7 (3) | Cs1Bii—O2—Cs1A | 2.8 (5) |
O2—Cs1B—O3ii | 75.7 (4) | Cs1B—O2—Cs1A | 4.2 (7) |
O2iii—Cs1B—O3ii | 108.0 (6) | As1—O2—Cs1Bi | 103.06 (11) |
Cs1Bi—Cs1B—O3v | 49.5 (4) | Ga1xvii—O2—Cs1Bi | 128.20 (6) |
Cs1Bii—Cs1B—O3v | 57.6 (3) | Cs1Bii—O2—Cs1Bi | 2.0 (4) |
O2iv—Cs1B—O3v | 113.88 (5) | Cs1B—O2—Cs1Bi | 5.8 (10) |
O2i—Cs1B—O3v | 128.02 (8) | Cs1A—O2—Cs1Bi | 1.8 (3) |
O3iii—Cs1B—O3v | 68.2 (2) | As1—O3—Cs1B | 100.96 (8) |
O3—Cs1B—O3v | 150.1 (8) | As1—O3—Cs1Bii | 97.8 (5) |
O3iv—Cs1B—O3v | 67.7 (3) | Cs1B—O3—Cs1Bii | 7.3 (13) |
O3i—Cs1B—O3v | 125.6 (7) | As1—O3—Cs1A | 100.94 (7) |
O2—Cs1B—O3v | 107.9 (6) | Cs1B—O3—Cs1A | 3.9 (7) |
O2iii—Cs1B—O3v | 75.7 (4) | Cs1Bii—O3—Cs1A | 4.1 (7) |
O3ii—Cs1B—O3v | 93.7 (10) | As1—O3—Cs1Bi | 103.8 (5) |
Cs1Bi—Cs1B—O2ii | 15.07 (4) | Cs1B—O3—Cs1Bi | 5.7 (10) |
Cs1Bii—Cs1B—O2ii | 52.57 (10) | Cs1Bii—O3—Cs1Bi | 6.2 (10) |
O2iv—Cs1B—O2ii | 162.2 (7) | Cs1A—O3—Cs1Bi | 3.1 (5) |
O2i—Cs1B—O2ii | 113.8 (2) | As1iii—O4—Ga1xx | 126.05 (8) |
O3iii—Cs1B—O2ii | 108.3 (6) | As1iii—O4—Cs1Bxxi | 120.63 (19) |
O3—Cs1B—O2ii | 110.2 (6) | Ga1xx—O4—Cs1Bxxi | 100.03 (7) |
O3iv—Cs1B—O2ii | 121.6 (10) | As1iii—O4—Cs1Axix | 121.31 (6) |
O3i—Cs1B—O2ii | 75.2 (4) | Ga1xx—O4—Cs1Axix | 100.29 (5) |
O2—Cs1B—O2ii | 109.7 (9) | Cs1Bxxi—O4—Cs1Axix | 1.5 (3) |
O2iii—Cs1B—O2ii | 75.1 (5) | As1iii—O4—Cs1Bxix | 124.5 (6) |
O3ii—Cs1B—O2ii | 42.6 (4) | Ga1xx—O4—Cs1Bxix | 98.2 (4) |
O3v—Cs1B—O2ii | 59.6 (6) | Cs1Bxxi—O4—Cs1Bxix | 4.5 (8) |
Cs1Bi—Cs1B—O2v | 52.6 (3) | Cs1Axix—O4—Cs1Bxix | 3.3 (5) |
Cs1Bii—Cs1B—O2v | 15.07 (11) | As1iii—O4—Cs1Bxxii | 118.8 (4) |
O2iv—Cs1B—O2v | 113.8 (2) | Ga1xx—O4—Cs1Bxxii | 102.6 (4) |
O2i—Cs1B—O2v | 162.2 (7) | Cs1Bxxi—O4—Cs1Bxxii | 2.6 (4) |
O3iii—Cs1B—O2v | 110.2 (6) | Cs1Axix—O4—Cs1Bxxii | 2.6 (4) |
O3—Cs1B—O2v | 108.3 (6) | Cs1Bxix—O4—Cs1Bxxii | 5.7 (10) |
O3iv—Cs1B—O2v | 75.2 (4) | As1iii—O4—Cs1B | 52.6 (4) |
O3i—Cs1B—O2v | 121.6 (10) | Ga1xx—O4—Cs1B | 73.8 (4) |
O2—Cs1B—O2v | 75.1 (5) | Cs1Bxxi—O4—Cs1B | 134.69 (14) |
O2iii—Cs1B—O2v | 109.7 (9) | Cs1Axix—O4—Cs1B | 136.21 (14) |
O3ii—Cs1B—O2v | 59.6 (6) | Cs1Bxix—O4—Cs1B | 138.2 (4) |
O3v—Cs1B—O2v | 42.6 (4) | Cs1Bxxii—O4—Cs1B | 135.56 (6) |
O2ii—Cs1B—O2v | 49.4 (6) | As1iii—O4—Cs1Bi | 48.6 (3) |
Cs1Bi—Cs1B—O4vi | 153.66 (8) | Ga1xx—O4—Cs1Bi | 78.2 (4) |
Cs1Bii—Cs1B—O4vi | 131.4 (4) | Cs1Bxxi—O4—Cs1Bi | 132.1 (6) |
O2iv—Cs1B—O4vi | 43.4 (5) | Cs1Axix—O4—Cs1Bi | 133.6 (4) |
O2i—Cs1B—O4vi | 52.0 (6) | Cs1Bxix—O4—Cs1Bi | 135.86 (5) |
O3iii—Cs1B—O4vi | 94.6 (9) | Cs1Bxxii—O4—Cs1Bi | 132.7 (5) |
O3—Cs1B—O4vi | 42.8 (4) | Cs1B—O4—Cs1Bi | 5.1 (9) |
O3iv—Cs1B—O4vi | 90.2 (7) | As1iii—O4—Cs1A | 50.49 (4) |
O3i—Cs1B—O4vi | 74.4 (6) | Ga1xx—O4—Cs1A | 76.01 (4) |
O2—Cs1B—O4vi | 69.3 (5) | Cs1Bxxi—O4—Cs1A | 133.9 (3) |
O2iii—Cs1B—O4vi | 105.9 (9) | Cs1Axix—O4—Cs1A | 135.46 (4) |
O3ii—Cs1B—O4vi | 108.8 (2) | Cs1Bxix—O4—Cs1A | 137.6 (3) |
O3v—Cs1B—O4vi | 155.2 (6) | Cs1Bxxii—O4—Cs1A | 134.68 (14) |
O2ii—Cs1B—O4vi | 145.19 (3) | Cs1B—O4—Cs1A | 2.3 (4) |
O2v—Cs1B—O4vi | 144.37 (3) | Cs1Bi—O4—Cs1A | 2.8 (5) |
Cs1Bi—Cs1B—O4vii | 131.4 (2) |
Symmetry codes: (i) −y, x−y, z; (ii) −x+y, −x, z; (iii) −x, −x+y, −z+3/2; (iv) y, x, −z+3/2; (v) x−y, −y, −z+3/2; (vi) y, x−1, −z+3/2; (vii) −y, x−y−1, z; (viii) −y, x−y+1, z; (ix) x+1, y+1, z; (x) x, y+1, z; (xi) −x+y+1, −x+1, z; (xii) x−y−1/3, x+1/3, −z+4/3; (xiii) y+2/3, −x+y+4/3, −z+4/3; (xiv) −x+2/3, −y+1/3, −z+4/3; (xv) x−1, y, z; (xvi) −y−1, x−y−1, z; (xvii) x−1, y−1, z; (xviii) −x+y−1, −x−1, z; (xix) x+1, y, z; (xx) x, y−1, z; (xxi) −x+y+1, −x, z; (xxii) −y+1, x−y, z. |
D—H···A | D—H | H···A | D···A | D—H···A |
O3—H···O4vi | 0.86 (2) | 1.93 (2) | 2.727 (2) | 154 (3) |
Symmetry code: (vi) y, x−1, −z+3/2. |
TlGa2As(HAsO4)6 | Dx = 3.965 Mg m−3 |
Mr = 1258.30 | Mo Kα radiation, λ = 0.71073 Å |
Trigonal, R3c:H | Cell parameters from 2570 reflections |
a = 8.484 (1) Å | θ = 2.4–32.6° |
c = 50.724 (11) Å | µ = 21.18 mm−1 |
V = 3161.9 (10) Å3 | T = 293 K |
Z = 6 | Large pseudo-octahedra, colourless |
F(000) = 3432 | 0.08 × 0.07 × 0.05 mm |
Nonius KappaCCD single-crystal four-circle diffractometer | 1129 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.024 |
φ and ω scans | θmax = 32.6°, θmin = 2.4° |
Absorption correction: multi-scan HKL SCALEPACK (Otwinowski et al., 2003) | h = −12→12 |
Tmin = 0.200, Tmax = 0.347 | k = −10→10 |
4682 measured reflections | l = −76→76 |
1285 independent reflections |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.018 | All H-atom parameters refined |
wR(F2) = 0.041 | w = 1/[σ2(Fo2) + (0.0174P)2 + 10.0458P] where P = (Fo2 + 2Fc2)/3 |
S = 1.10 | (Δ/σ)max = 0.005 |
1285 reflections | Δρmax = 0.74 e Å−3 |
71 parameters | Δρmin = −0.73 e Å−3 |
2 restraints | Extinction correction: SHELXL-2016/6 (Sheldrick 2015), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
Primary atom site location: structure-invariant direct methods | Extinction coefficient: 0.000237 (18) |
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. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Tl1A | 0.000000 | 0.000000 | 0.750000 | 0.074 (4) | 0.329 (3) |
Tl1B | 0.000000 | −0.0480 (7) | 0.750000 | 0.0496 (15) | 0.1294 (11) |
Tl1C | 0.000000 | −0.0903 (10) | 0.750000 | 0.0387 (10) | 0.0941 (11) |
Ga1 | 0.333333 | 0.666667 | 0.75604 (2) | 0.00849 (8) | |
As2 | 0.333333 | 0.666667 | 0.666667 | 0.00754 (9) | |
As1 | −0.44448 (3) | −0.40820 (3) | 0.71139 (2) | 0.00861 (6) | |
O1 | 0.40173 (19) | −0.46663 (18) | 0.68629 (3) | 0.0112 (3) | |
O2 | −0.45247 (19) | −0.27070 (18) | 0.73408 (3) | 0.0116 (3) | |
O3 | −0.2297 (2) | −0.2872 (2) | 0.69852 (4) | 0.0209 (3) | |
O4 | 0.48864 (18) | −0.12491 (19) | 0.77863 (3) | 0.0117 (3) | |
H | −0.176 (5) | −0.351 (5) | 0.7005 (8) | 0.069 (14)* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Tl1A | 0.056 (4) | 0.056 (4) | 0.109 (4) | 0.028 (2) | 0.000 | 0.000 |
Tl1B | 0.061 (2) | 0.029 (3) | 0.069 (2) | 0.0305 (10) | 0.0008 (16) | 0.0004 (8) |
Tl1C | 0.0285 (14) | 0.030 (3) | 0.0566 (17) | 0.0142 (7) | 0.0073 (11) | 0.0037 (5) |
Ga1 | 0.00891 (11) | 0.00891 (11) | 0.00765 (16) | 0.00446 (5) | 0.000 | 0.000 |
As2 | 0.00849 (13) | 0.00849 (13) | 0.00563 (19) | 0.00425 (6) | 0.000 | 0.000 |
As1 | 0.00960 (10) | 0.00911 (10) | 0.00843 (9) | 0.00564 (7) | 0.00016 (6) | 0.00061 (6) |
O1 | 0.0147 (6) | 0.0116 (6) | 0.0096 (6) | 0.0082 (5) | −0.0029 (5) | −0.0001 (5) |
O2 | 0.0112 (6) | 0.0109 (6) | 0.0125 (6) | 0.0055 (5) | 0.0005 (5) | −0.0023 (5) |
O3 | 0.0137 (7) | 0.0206 (8) | 0.0291 (9) | 0.0092 (6) | 0.0089 (6) | 0.0085 (7) |
O4 | 0.0133 (6) | 0.0105 (6) | 0.0136 (6) | 0.0077 (5) | −0.0024 (5) | −0.0032 (5) |
Tl1A—Tl1Bi | 0.408 (7) | Tl1B—O4vii | 3.810 (6) |
Tl1A—Tl1Bii | 0.408 (6) | Tl1B—As1iv | 3.936 (3) |
Tl1A—Tl1C | 0.766 (9) | Tl1B—As1i | 3.936 (3) |
Tl1A—Tl1Ci | 0.766 (9) | Tl1C—Tl1Ci | 1.327 (15) |
Tl1A—Tl1Cii | 0.766 (9) | Tl1C—Tl1Cii | 1.327 (15) |
Tl1A—O3 | 3.4357 (19) | Tl1C—O2iv | 2.883 (6) |
Tl1A—O3iii | 3.4358 (19) | Tl1C—O2i | 2.883 (6) |
Tl1A—O3i | 3.4358 (19) | Tl1C—O3 | 3.186 (3) |
Tl1A—O3iv | 3.4358 (19) | Tl1C—O3v | 3.186 (3) |
Tl1A—O3v | 3.4358 (19) | Tl1C—O3iv | 3.3574 (19) |
Tl1A—O3ii | 3.4358 (19) | Tl1C—O3i | 3.3574 (19) |
Tl1A—O2v | 3.4419 (15) | Tl1C—O2v | 3.4432 (18) |
Tl1A—O2iv | 3.4419 (15) | Tl1C—O2 | 3.4432 (18) |
Tl1A—O2ii | 3.4419 (15) | Tl1C—O4vi | 3.494 (8) |
Tl1A—O2iii | 3.4419 (14) | Tl1C—O4vii | 3.494 (8) |
Tl1A—O2i | 3.4419 (14) | Tl1C—As1iv | 3.802 (3) |
Tl1A—O2 | 3.4419 (15) | Tl1C—As1i | 3.802 (3) |
Tl1A—As1v | 4.1219 (5) | Tl1C—As1v | 3.8935 (19) |
Tl1A—As1iii | 4.1219 (5) | Tl1C—As1 | 3.8936 (19) |
Tl1A—As1iv | 4.1219 (5) | Tl1C—O3iii | 3.969 (7) |
Tl1B—Tl1Bi | 0.706 (11) | Ga1—O4viii | 1.9609 (14) |
Tl1B—Tl1Bii | 0.706 (11) | Ga1—O4ix | 1.9609 (15) |
Tl1B—Tl1Ci | 1.032 (12) | Ga1—O4i | 1.9609 (14) |
Tl1B—Tl1Cii | 1.032 (11) | Ga1—O2x | 1.9648 (14) |
Tl1B—O2iv | 3.134 (5) | Ga1—O2ii | 1.9648 (15) |
Tl1B—O2i | 3.134 (5) | Ga1—O2xi | 1.9648 (14) |
Tl1B—O3 | 3.283 (3) | As2—O1xii | 1.8062 (14) |
Tl1B—O3v | 3.283 (3) | As2—O1xiii | 1.8062 (14) |
Tl1B—O3i | 3.373 (2) | As2—O1ix | 1.8062 (14) |
Tl1B—O3iv | 3.373 (2) | As2—O1xiv | 1.8062 (14) |
Tl1B—O2v | 3.4213 (15) | As2—O1i | 1.8063 (14) |
Tl1B—O2 | 3.4213 (15) | As2—O1viii | 1.8063 (14) |
Tl1B—O3iii | 3.709 (5) | As1—O2 | 1.6641 (14) |
Tl1B—O3ii | 3.709 (5) | As1—O4v | 1.6672 (14) |
Tl1B—O2ii | 3.810 (6) | As1—O1xv | 1.7094 (14) |
Tl1B—O2iii | 3.810 (6) | As1—O3 | 1.7115 (16) |
Tl1B—O4vi | 3.810 (6) | ||
Tl1Bi—Tl1A—Tl1Bii | 120.00 (2) | O2i—Tl1C—O3i | 49.88 (5) |
Tl1Bi—Tl1A—Tl1C | 120.000 (17) | O3—Tl1C—O3i | 72.40 (6) |
Tl1Bii—Tl1A—Tl1C | 120.00 (7) | O3v—Tl1C—O3i | 107.87 (7) |
Tl1Bi—Tl1A—Tl1Ci | 0 (2) | O3iv—Tl1C—O3i | 178.8 (3) |
Tl1Bii—Tl1A—Tl1Ci | 120.00 (2) | Tl1A—Tl1C—O2v | 83.51 (14) |
Tl1C—Tl1A—Tl1Ci | 120.000 (19) | Tl1Bi—Tl1C—O2v | 64.1 (2) |
Tl1Bi—Tl1A—Tl1Cii | 120.000 (17) | Tl1Bii—Tl1C—O2v | 102.9 (3) |
Tl1Bii—Tl1A—Tl1Cii | 0.000 (19) | Tl1Ci—Tl1C—O2v | 54.51 (14) |
Tl1C—Tl1A—Tl1Cii | 120.00 (5) | Tl1Cii—Tl1C—O2v | 112.64 (13) |
Tl1Ci—Tl1A—Tl1Cii | 120.000 (17) | O2iv—Tl1C—O2v | 132.5 (2) |
Tl1Bi—Tl1A—O3 | 129.66 (3) | O2i—Tl1C—O2v | 58.33 (6) |
Tl1Bii—Tl1A—O3 | 77.72 (3) | O3—Tl1C—O2v | 136.75 (5) |
Tl1C—Tl1A—O3 | 64.82 (3) | O3v—Tl1C—O2v | 47.23 (4) |
Tl1Ci—Tl1A—O3 | 129.66 (3) | O3iv—Tl1C—O2v | 115.03 (5) |
Tl1Cii—Tl1A—O3 | 77.72 (3) | O3i—Tl1C—O2v | 64.82 (4) |
Tl1Bi—Tl1A—O3iii | 64.82 (3) | Tl1A—Tl1C—O2 | 83.51 (14) |
Tl1Bii—Tl1A—O3iii | 77.72 (3) | Tl1Bi—Tl1C—O2 | 102.9 (3) |
Tl1C—Tl1A—O3iii | 129.65 (3) | Tl1Bii—Tl1C—O2 | 64.1 (2) |
Tl1Ci—Tl1A—O3iii | 64.82 (3) | Tl1Ci—Tl1C—O2 | 112.64 (14) |
Tl1Cii—Tl1A—O3iii | 77.72 (3) | Tl1Cii—Tl1C—O2 | 54.51 (15) |
O3—Tl1A—O3iii | 155.44 (5) | O2iv—Tl1C—O2 | 58.33 (6) |
Tl1Bi—Tl1A—O3i | 64.82 (3) | O2i—Tl1C—O2 | 132.5 (2) |
Tl1Bii—Tl1A—O3i | 129.65 (3) | O3—Tl1C—O2 | 47.23 (4) |
Tl1C—Tl1A—O3i | 77.72 (3) | O3v—Tl1C—O2 | 136.75 (5) |
Tl1Ci—Tl1A—O3i | 64.82 (3) | O3iv—Tl1C—O2 | 64.82 (4) |
Tl1Cii—Tl1A—O3i | 129.65 (3) | O3i—Tl1C—O2 | 115.03 (5) |
O3—Tl1A—O3i | 68.50 (4) | O2v—Tl1C—O2 | 167.0 (3) |
O3iii—Tl1A—O3i | 129.64 (6) | Tl1A—Tl1C—O4vi | 150.55 (7) |
Tl1Bi—Tl1A—O3iv | 129.65 (3) | Tl1Bi—Tl1C—O4vi | 136.76 (15) |
Tl1Bii—Tl1A—O3iv | 64.82 (3) | Tl1Bii—Tl1C—O4vi | 155.25 (6) |
Tl1C—Tl1A—O3iv | 77.72 (3) | Tl1Ci—Tl1C—O4vi | 128.52 (6) |
Tl1Ci—Tl1A—O3iv | 129.65 (3) | Tl1Cii—Tl1C—O4vi | 152.31 (4) |
Tl1Cii—Tl1A—O3iv | 64.82 (3) | O2iv—Tl1C—O4vi | 58.91 (14) |
O3—Tl1A—O3iv | 100.69 (6) | O2i—Tl1C—O4vi | 49.76 (12) |
O3iii—Tl1A—O3iv | 68.50 (4) | O3—Tl1C—O4vi | 106.8 (2) |
O3i—Tl1A—O3iv | 155.44 (5) | O3v—Tl1C—O4vi | 47.94 (9) |
Tl1Bi—Tl1A—O3v | 77.72 (3) | O3iv—Tl1C—O4vi | 81.43 (12) |
Tl1Bii—Tl1A—O3v | 129.65 (3) | O3i—Tl1C—O4vi | 99.64 (15) |
Tl1C—Tl1A—O3v | 64.82 (3) | O2v—Tl1C—O4vi | 75.36 (9) |
Tl1Ci—Tl1A—O3v | 77.72 (3) | O2—Tl1C—O4vi | 116.71 (18) |
Tl1Cii—Tl1A—O3v | 129.65 (3) | Tl1A—Tl1C—O4vii | 150.55 (7) |
O3—Tl1A—O3v | 129.64 (6) | Tl1Bi—Tl1C—O4vii | 155.24 (6) |
O3iii—Tl1A—O3v | 68.50 (4) | Tl1Bii—Tl1C—O4vii | 136.76 (16) |
O3i—Tl1A—O3v | 100.69 (5) | Tl1Ci—Tl1C—O4vii | 152.31 (4) |
O3iv—Tl1A—O3v | 68.50 (4) | Tl1Cii—Tl1C—O4vii | 128.52 (7) |
Tl1Bi—Tl1A—O3ii | 77.72 (3) | O2iv—Tl1C—O4vii | 49.76 (12) |
Tl1Bii—Tl1A—O3ii | 64.82 (3) | O2i—Tl1C—O4vii | 58.91 (15) |
Tl1C—Tl1A—O3ii | 129.65 (3) | O3—Tl1C—O4vii | 47.94 (9) |
Tl1Ci—Tl1A—O3ii | 77.72 (3) | O3v—Tl1C—O4vii | 106.8 (2) |
Tl1Cii—Tl1A—O3ii | 64.82 (3) | O3iv—Tl1C—O4vii | 99.64 (15) |
O3—Tl1A—O3ii | 68.50 (4) | O3i—Tl1C—O4vii | 81.43 (12) |
O3iii—Tl1A—O3ii | 100.69 (5) | O2v—Tl1C—O4vii | 116.71 (18) |
O3i—Tl1A—O3ii | 68.50 (4) | O2—Tl1C—O4vii | 75.36 (9) |
O3iv—Tl1A—O3ii | 129.64 (6) | O4vi—Tl1C—O4vii | 58.90 (15) |
O3v—Tl1A—O3ii | 155.44 (6) | Tl1A—Tl1C—As1iv | 109.57 (12) |
Tl1Bi—Tl1A—O2v | 38.59 (2) | Tl1Bi—Tl1C—As1iv | 125.8 (2) |
Tl1Bii—Tl1A—O2v | 153.03 (3) | Tl1Bii—Tl1C—As1iv | 92.58 (19) |
Tl1C—Tl1A—O2v | 83.71 (3) | Tl1Ci—Tl1C—As1iv | 133.20 (11) |
Tl1Ci—Tl1A—O2v | 38.59 (2) | Tl1Cii—Tl1C—As1iv | 84.00 (13) |
Tl1Cii—Tl1A—O2v | 153.03 (3) | O2iv—Tl1C—As1iv | 24.19 (3) |
O3—Tl1A—O2v | 127.32 (4) | O2i—Tl1C—As1iv | 117.7 (2) |
O3iii—Tl1A—O2v | 76.88 (4) | O3—Tl1C—As1iv | 86.06 (8) |
O3i—Tl1A—O2v | 64.02 (4) | O3v—Tl1C—As1iv | 85.56 (8) |
O3iv—Tl1A—O2v | 113.04 (4) | O3iv—Tl1C—As1iv | 26.75 (4) |
O3v—Tl1A—O2v | 45.62 (4) | O3i—Tl1C—As1iv | 154.2 (2) |
O3ii—Tl1A—O2v | 111.53 (4) | O2v—Tl1C—As1iv | 132.74 (7) |
Tl1Bi—Tl1A—O2iv | 153.03 (2) | O2—Tl1C—As1iv | 52.91 (3) |
Tl1Bii—Tl1A—O2iv | 83.71 (4) | O4vi—Tl1C—As1iv | 72.63 (12) |
Tl1C—Tl1A—O2iv | 38.59 (3) | O4vii—Tl1C—As1iv | 73.46 (12) |
Tl1Ci—Tl1A—O2iv | 153.03 (2) | Tl1A—Tl1C—As1i | 109.57 (12) |
Tl1Cii—Tl1A—O2iv | 83.71 (3) | Tl1Bi—Tl1C—As1i | 92.58 (18) |
O3—Tl1A—O2iv | 64.02 (4) | Tl1Bii—Tl1C—As1i | 125.8 (2) |
O3iii—Tl1A—O2iv | 113.04 (4) | Tl1Ci—Tl1C—As1i | 84.00 (12) |
O3i—Tl1A—O2iv | 111.53 (4) | Tl1Cii—Tl1C—As1i | 133.20 (11) |
O3iv—Tl1A—O2iv | 45.62 (3) | O2iv—Tl1C—As1i | 117.7 (2) |
O3v—Tl1A—O2iv | 76.88 (4) | O2i—Tl1C—As1i | 24.19 (3) |
O3ii—Tl1A—O2iv | 127.32 (4) | O3—Tl1C—As1i | 85.56 (8) |
O2v—Tl1A—O2iv | 114.671 (18) | O3v—Tl1C—As1i | 86.06 (8) |
Tl1Bi—Tl1A—O2ii | 38.59 (2) | O3iv—Tl1C—As1i | 154.2 (2) |
Tl1Bii—Tl1A—O2ii | 83.71 (3) | O3i—Tl1C—As1i | 26.75 (4) |
Tl1C—Tl1A—O2ii | 153.03 (3) | O2v—Tl1C—As1i | 52.91 (3) |
Tl1Ci—Tl1A—O2ii | 38.59 (2) | O2—Tl1C—As1i | 132.74 (7) |
Tl1Cii—Tl1A—O2ii | 83.71 (3) | O4vi—Tl1C—As1i | 73.46 (12) |
O3—Tl1A—O2ii | 113.05 (4) | O4vii—Tl1C—As1i | 72.63 (12) |
O3iii—Tl1A—O2ii | 64.02 (4) | As1iv—Tl1C—As1i | 140.9 (2) |
O3i—Tl1A—O2ii | 76.88 (4) | Tl1A—Tl1C—As1v | 102.03 (12) |
O3iv—Tl1A—O2ii | 127.32 (4) | Tl1Bi—Tl1C—As1v | 84.78 (18) |
O3v—Tl1A—O2ii | 111.53 (4) | Tl1Bii—Tl1C—As1v | 118.9 (2) |
O3ii—Tl1A—O2ii | 45.62 (4) | Tl1Ci—Tl1C—As1v | 76.18 (12) |
O2v—Tl1A—O2ii | 77.17 (4) | Tl1Cii—Tl1C—As1v | 126.86 (11) |
O2iv—Tl1A—O2ii | 167.42 (5) | O2iv—Tl1C—As1v | 107.38 (17) |
Tl1Bi—Tl1A—O2iii | 83.71 (2) | O2i—Tl1C—As1v | 54.77 (6) |
Tl1Bii—Tl1A—O2iii | 38.59 (4) | O3—Tl1C—As1v | 144.21 (19) |
Tl1C—Tl1A—O2iii | 153.03 (3) | O3v—Tl1C—As1v | 25.57 (3) |
Tl1Ci—Tl1A—O2iii | 83.71 (2) | O3iv—Tl1C—As1v | 97.93 (5) |
Tl1Cii—Tl1A—O2iii | 38.59 (3) | O3i—Tl1C—As1v | 82.32 (4) |
O3—Tl1A—O2iii | 111.53 (4) | O2v—Tl1C—As1v | 25.27 (3) |
O3iii—Tl1A—O2iii | 45.62 (3) | O2—Tl1C—As1v | 162.06 (9) |
O3i—Tl1A—O2iii | 127.31 (4) | O4vi—Tl1C—As1v | 52.35 (7) |
O3iv—Tl1A—O2iii | 76.88 (4) | O4vii—Tl1C—As1v | 104.36 (18) |
O3v—Tl1A—O2iii | 113.04 (4) | As1iv—Tl1C—As1v | 109.44 (10) |
O3ii—Tl1A—O2iii | 64.02 (4) | As1i—Tl1C—As1v | 61.81 (4) |
O2v—Tl1A—O2iii | 114.671 (18) | Tl1A—Tl1C—As1 | 102.03 (12) |
O2iv—Tl1A—O2iii | 114.671 (18) | Tl1Bi—Tl1C—As1 | 118.9 (2) |
O2ii—Tl1A—O2iii | 53.93 (5) | Tl1Bii—Tl1C—As1 | 84.78 (19) |
Tl1Bi—Tl1A—O2i | 83.71 (2) | Tl1Ci—Tl1C—As1 | 126.86 (12) |
Tl1Bii—Tl1A—O2i | 153.03 (4) | Tl1Cii—Tl1C—As1 | 76.18 (13) |
Tl1C—Tl1A—O2i | 38.59 (3) | O2iv—Tl1C—As1 | 54.77 (6) |
Tl1Ci—Tl1A—O2i | 83.71 (2) | O2i—Tl1C—As1 | 107.38 (17) |
Tl1Cii—Tl1A—O2i | 153.03 (3) | O3—Tl1C—As1 | 25.56 (3) |
O3—Tl1A—O2i | 76.88 (4) | O3v—Tl1C—As1 | 144.21 (19) |
O3iii—Tl1A—O2i | 127.31 (4) | O3iv—Tl1C—As1 | 82.32 (4) |
O3i—Tl1A—O2i | 45.62 (3) | O3i—Tl1C—As1 | 97.93 (5) |
O3iv—Tl1A—O2i | 111.52 (4) | O2v—Tl1C—As1 | 162.06 (9) |
O3v—Tl1A—O2i | 64.02 (4) | O2—Tl1C—As1 | 25.27 (3) |
O3ii—Tl1A—O2i | 113.04 (4) | O4vi—Tl1C—As1 | 104.36 (18) |
O2v—Tl1A—O2i | 53.93 (5) | O4vii—Tl1C—As1 | 52.35 (7) |
O2iv—Tl1A—O2i | 77.17 (4) | As1iv—Tl1C—As1 | 61.81 (4) |
O2ii—Tl1A—O2i | 114.671 (18) | As1i—Tl1C—As1 | 109.44 (10) |
O2iii—Tl1A—O2i | 167.42 (5) | As1v—Tl1C—As1 | 155.9 (2) |
Tl1Bi—Tl1A—O2 | 153.03 (2) | Tl1A—Tl1C—O3iii | 41.80 (9) |
Tl1Bii—Tl1A—O2 | 38.59 (3) | Tl1Bi—Tl1C—O3iii | 42.53 (9) |
Tl1C—Tl1A—O2 | 83.71 (3) | Tl1Bii—Tl1C—O3iii | 48.38 (13) |
Tl1Ci—Tl1A—O2 | 153.03 (2) | Tl1Ci—Tl1C—O3iii | 45.67 (7) |
Tl1Cii—Tl1A—O2 | 38.59 (3) | Tl1Cii—Tl1C—O3iii | 53.67 (6) |
O3—Tl1A—O2 | 45.61 (3) | O2iv—Tl1C—O3iii | 112.74 (5) |
O3iii—Tl1A—O2 | 111.53 (4) | O2i—Tl1C—O3iii | 127.49 (5) |
O3i—Tl1A—O2 | 113.04 (4) | O3—Tl1C—O3iii | 139.3 (2) |
O3iv—Tl1A—O2 | 64.02 (4) | O3v—Tl1C—O3iii | 64.35 (8) |
O3v—Tl1A—O2 | 127.32 (4) | O3iv—Tl1C—O3iii | 63.07 (9) |
O3ii—Tl1A—O2 | 76.88 (4) | O3i—Tl1C—O3iii | 115.92 (18) |
O2v—Tl1A—O2 | 167.42 (5) | O2v—Tl1C—O3iii | 70.05 (10) |
O2iv—Tl1A—O2 | 53.93 (5) | O2—Tl1C—O3iii | 99.95 (14) |
O2ii—Tl1A—O2 | 114.671 (18) | O4vi—Tl1C—O3iii | 110.35 (4) |
O2iii—Tl1A—O2 | 77.17 (5) | O4vii—Tl1C—O3iii | 161.91 (11) |
O2i—Tl1A—O2 | 114.671 (18) | As1iv—Tl1C—O3iii | 89.69 (6) |
Tl1Bi—Tl1A—As1v | 60.345 (3) | As1i—Tl1C—O3iii | 120.32 (10) |
Tl1Bii—Tl1A—As1v | 151.344 (7) | As1v—Tl1C—O3iii | 74.64 (6) |
Tl1C—Tl1A—As1v | 67.496 (15) | As1—Tl1C—O3iii | 125.14 (13) |
Tl1Ci—Tl1A—As1v | 60.345 (3) | O4viii—Ga1—O4ix | 89.32 (6) |
Tl1Cii—Tl1A—As1v | 151.344 (7) | O4viii—Ga1—O4i | 89.32 (6) |
O3—Tl1A—As1v | 125.98 (3) | O4ix—Ga1—O4i | 89.32 (6) |
O3iii—Tl1A—As1v | 77.63 (3) | O4viii—Ga1—O2x | 177.75 (6) |
O3i—Tl1A—As1v | 78.07 (3) | O4ix—Ga1—O2x | 91.19 (6) |
O3iv—Tl1A—As1v | 92.52 (3) | O4i—Ga1—O2x | 88.50 (6) |
O3v—Tl1A—As1v | 24.05 (3) | O4viii—Ga1—O2ii | 88.50 (6) |
O3ii—Tl1A—As1v | 134.64 (3) | O4ix—Ga1—O2ii | 177.75 (6) |
O2v—Tl1A—As1v | 23.26 (2) | O4i—Ga1—O2ii | 91.19 (6) |
O2iv—Tl1A—As1v | 92.70 (2) | O2x—Ga1—O2ii | 91.01 (6) |
O2ii—Tl1A—As1v | 98.35 (2) | O4viii—Ga1—O2xi | 91.19 (6) |
O2iii—Tl1A—As1v | 122.48 (2) | O4ix—Ga1—O2xi | 88.50 (6) |
O2i—Tl1A—As1v | 49.80 (3) | O4i—Ga1—O2xi | 177.75 (6) |
O2—Tl1A—As1v | 146.60 (2) | O2x—Ga1—O2xi | 91.01 (6) |
Tl1Bi—Tl1A—As1iii | 67.496 (3) | O2ii—Ga1—O2xi | 91.01 (6) |
Tl1Bii—Tl1A—As1iii | 60.35 (2) | O4viii—Ga1—Tl1Cix | 142.93 (5) |
Tl1C—Tl1A—As1iii | 151.344 (7) | O4ix—Ga1—Tl1Cix | 85.12 (7) |
Tl1Ci—Tl1A—As1iii | 67.496 (3) | O4i—Ga1—Tl1Cix | 54.06 (6) |
Tl1Cii—Tl1A—As1iii | 60.345 (15) | O2x—Ga1—Tl1Cix | 35.00 (5) |
O3—Tl1A—As1iii | 134.64 (3) | O2ii—Ga1—Tl1Cix | 96.95 (7) |
O3iii—Tl1A—As1iii | 24.05 (3) | O2xi—Ga1—Tl1Cix | 125.17 (6) |
O3i—Tl1A—As1iii | 125.98 (3) | O4viii—Ga1—Tl1Cviii | 85.12 (8) |
O3iv—Tl1A—As1iii | 77.63 (3) | O4ix—Ga1—Tl1Cviii | 54.06 (6) |
O3v—Tl1A—As1iii | 92.52 (3) | O4i—Ga1—Tl1Cviii | 142.93 (6) |
O3ii—Tl1A—As1iii | 78.07 (3) | O2x—Ga1—Tl1Cviii | 96.95 (8) |
O2v—Tl1A—As1iii | 92.70 (2) | O2ii—Ga1—Tl1Cviii | 125.17 (6) |
O2iv—Tl1A—As1iii | 122.48 (2) | O2xi—Ga1—Tl1Cviii | 35.00 (5) |
O2ii—Tl1A—As1iii | 49.80 (2) | Tl1Cix—Ga1—Tl1Cviii | 119.488 (4) |
O2iii—Tl1A—As1iii | 23.26 (2) | O4viii—Ga1—Tl1Ci | 54.06 (6) |
O2i—Tl1A—As1iii | 146.60 (2) | O4ix—Ga1—Tl1Ci | 142.93 (5) |
O2—Tl1A—As1iii | 98.35 (2) | O4i—Ga1—Tl1Ci | 85.13 (7) |
As1v—Tl1A—As1iii | 99.284 (8) | O2x—Ga1—Tl1Ci | 125.17 (6) |
Tl1Bi—Tl1A—As1iv | 151.344 (7) | O2ii—Ga1—Tl1Ci | 35.00 (5) |
Tl1Bii—Tl1A—As1iv | 67.50 (2) | O2xi—Ga1—Tl1Ci | 96.95 (7) |
Tl1C—Tl1A—As1iv | 60.345 (15) | Tl1Cix—Ga1—Tl1Ci | 119.488 (6) |
Tl1Ci—Tl1A—As1iv | 151.344 (7) | Tl1Cviii—Ga1—Tl1Ci | 119.488 (1) |
Tl1Cii—Tl1A—As1iv | 67.496 (15) | O4viii—Ga1—Tl1Bix | 143.88 (5) |
O3—Tl1A—As1iv | 78.07 (3) | O4ix—Ga1—Tl1Bix | 82.88 (5) |
O3iii—Tl1A—As1iv | 92.52 (3) | O4i—Ga1—Tl1Bix | 55.53 (5) |
O3i—Tl1A—As1iv | 134.64 (3) | O2x—Ga1—Tl1Bix | 34.12 (4) |
O3iv—Tl1A—As1iv | 24.05 (3) | O2ii—Ga1—Tl1Bix | 99.21 (6) |
O3v—Tl1A—As1iv | 77.63 (3) | O2xi—Ga1—Tl1Bix | 123.61 (5) |
O3ii—Tl1A—As1iv | 125.98 (3) | Tl1Cix—Ga1—Tl1Bix | 2.61 (6) |
O2v—Tl1A—As1iv | 122.48 (2) | Tl1Cviii—Ga1—Tl1Bix | 116.94 (6) |
O2iv—Tl1A—As1iv | 23.26 (2) | Tl1Ci—Ga1—Tl1Bix | 122.10 (5) |
O2ii—Tl1A—As1iv | 146.60 (2) | O4viii—Ga1—Tl1Bi | 55.53 (5) |
O2iii—Tl1A—As1iv | 92.70 (2) | O4ix—Ga1—Tl1Bi | 143.88 (5) |
O2i—Tl1A—As1iv | 98.35 (2) | O4i—Ga1—Tl1Bi | 82.88 (5) |
O2—Tl1A—As1iv | 49.80 (2) | O2x—Ga1—Tl1Bi | 123.61 (5) |
As1v—Tl1A—As1iv | 99.284 (8) | O2ii—Ga1—Tl1Bi | 34.12 (4) |
As1iii—Tl1A—As1iv | 99.284 (8) | O2xi—Ga1—Tl1Bi | 99.21 (5) |
Tl1Bi—Tl1B—Tl1Bii | 60.001 (6) | Tl1Cix—Ga1—Tl1Bi | 116.94 (6) |
Tl1Bi—Tl1B—Tl1Ci | 10.01 (19) | Tl1Cviii—Ga1—Tl1Bi | 122.10 (6) |
Tl1Bii—Tl1B—Tl1Ci | 70.01 (18) | Tl1Ci—Ga1—Tl1Bi | 2.61 (6) |
Tl1Bi—Tl1B—Tl1Cii | 70.01 (19) | Tl1Bix—Ga1—Tl1Bi | 119.553 (4) |
Tl1Bii—Tl1B—Tl1Cii | 10.0 (2) | O4viii—Ga1—Tl1Bviii | 82.88 (6) |
Tl1Ci—Tl1B—Tl1Cii | 80.0 (4) | O4ix—Ga1—Tl1Bviii | 55.53 (5) |
Tl1Bi—Tl1B—O2iv | 161.49 (7) | O4i—Ga1—Tl1Bviii | 143.88 (5) |
Tl1Bii—Tl1B—O2iv | 108.27 (9) | O2x—Ga1—Tl1Bviii | 99.21 (6) |
Tl1Ci—Tl1B—O2iv | 165.03 (5) | O2ii—Ga1—Tl1Bviii | 123.61 (5) |
Tl1Cii—Tl1B—O2iv | 98.63 (15) | O2xi—Ga1—Tl1Bviii | 34.12 (5) |
Tl1Bi—Tl1B—O2i | 108.27 (8) | Tl1Cix—Ga1—Tl1Bviii | 122.10 (6) |
Tl1Bii—Tl1B—O2i | 161.49 (6) | Tl1Cviii—Ga1—Tl1Bviii | 2.61 (6) |
Tl1Ci—Tl1B—O2i | 98.63 (14) | Tl1Ci—Ga1—Tl1Bviii | 116.94 (6) |
Tl1Cii—Tl1B—O2i | 165.03 (5) | Tl1Bix—Ga1—Tl1Bviii | 119.553 (2) |
O2iv—Tl1B—O2i | 86.48 (16) | Tl1Bi—Ga1—Tl1Bviii | 119.553 (1) |
Tl1Bi—Tl1B—O3 | 122.35 (9) | O1xii—As2—O1xiii | 92.56 (6) |
Tl1Bii—Tl1B—O3 | 91.20 (11) | O1xii—As2—O1ix | 87.44 (6) |
Tl1Ci—Tl1B—O3 | 125.20 (11) | O1xiii—As2—O1ix | 87.44 (6) |
Tl1Cii—Tl1B—O3 | 85.15 (9) | O1xii—As2—O1xiv | 92.56 (6) |
O2iv—Tl1B—O3 | 69.19 (9) | O1xiii—As2—O1xiv | 92.56 (6) |
O2i—Tl1B—O3 | 83.53 (11) | O1ix—As2—O1xiv | 179.99 (7) |
Tl1Bi—Tl1B—O3v | 91.20 (10) | O1xii—As2—O1i | 87.44 (6) |
Tl1Bii—Tl1B—O3v | 122.35 (9) | O1xiii—As2—O1i | 180.0 |
Tl1Ci—Tl1B—O3v | 85.15 (9) | O1ix—As2—O1i | 92.56 (6) |
Tl1Cii—Tl1B—O3v | 125.20 (11) | O1xiv—As2—O1i | 87.44 (6) |
O2iv—Tl1B—O3v | 83.53 (11) | O1xii—As2—O1viii | 180.0 |
O2i—Tl1B—O3v | 69.19 (9) | O1xiii—As2—O1viii | 87.44 (6) |
O3—Tl1B—O3v | 142.5 (2) | O1ix—As2—O1viii | 92.56 (6) |
Tl1Bi—Tl1B—O3i | 76.72 (10) | O1xiv—As2—O1viii | 87.44 (6) |
Tl1Bii—Tl1B—O3i | 113.31 (9) | O1i—As2—O1viii | 92.56 (6) |
Tl1Ci—Tl1B—O3i | 70.81 (8) | O2—As1—O4v | 117.11 (7) |
Tl1Cii—Tl1B—O3i | 118.40 (16) | O2—As1—O1xv | 115.20 (7) |
O2iv—Tl1B—O3i | 121.79 (16) | O4v—As1—O1xv | 100.55 (7) |
O2i—Tl1B—O3i | 48.21 (5) | O2—As1—O3 | 104.32 (8) |
O3—Tl1B—O3i | 71.03 (6) | O4v—As1—O3 | 111.00 (7) |
O3v—Tl1B—O3i | 105.28 (8) | O1xv—As1—O3 | 108.62 (8) |
Tl1Bi—Tl1B—O3iv | 113.32 (10) | O2—As1—Tl1Cii | 45.23 (13) |
Tl1Bii—Tl1B—O3iv | 76.72 (11) | O4v—As1—Tl1Cii | 117.24 (9) |
Tl1Ci—Tl1B—O3iv | 118.40 (16) | O1xv—As1—Tl1Cii | 142.08 (9) |
Tl1Cii—Tl1B—O3iv | 70.81 (9) | O3—As1—Tl1Cii | 62.00 (11) |
O2iv—Tl1B—O3iv | 48.21 (5) | O2—As1—Tl1C | 62.05 (11) |
O2i—Tl1B—O3iv | 121.79 (16) | O4v—As1—Tl1C | 101.81 (13) |
O3—Tl1B—O3iv | 105.28 (8) | O1xv—As1—Tl1C | 155.50 (11) |
O3v—Tl1B—O3iv | 71.03 (6) | O3—As1—Tl1C | 53.44 (7) |
O3i—Tl1B—O3iv | 169.0 (2) | Tl1Cii—As1—Tl1C | 19.8 (2) |
Tl1Bi—Tl1B—O2v | 60.43 (10) | O2—As1—Tl1Bii | 49.87 (9) |
Tl1Bii—Tl1B—O2v | 118.57 (9) | O4v—As1—Tl1Bii | 114.51 (7) |
Tl1Ci—Tl1B—O2v | 50.84 (13) | O1xv—As1—Tl1Bii | 144.91 (7) |
Tl1Cii—Tl1B—O2v | 128.2 (3) | O3—As1—Tl1Bii | 58.46 (9) |
O2iv—Tl1B—O2v | 124.22 (15) | Tl1Cii—As1—Tl1Bii | 4.93 (10) |
O2i—Tl1B—O2v | 56.67 (6) | Tl1C—As1—Tl1Bii | 15.14 (18) |
O3—Tl1B—O2v | 133.64 (8) | O2—As1—Tl1B | 58.46 (8) |
O3v—Tl1B—O2v | 46.81 (4) | O4v—As1—Tl1B | 106.50 (9) |
O3i—Tl1B—O2v | 64.90 (4) | O1xv—As1—Tl1B | 151.78 (9) |
O3iv—Tl1B—O2v | 115.21 (4) | O3—As1—Tl1B | 53.97 (7) |
Tl1Bi—Tl1B—O2 | 118.57 (11) | Tl1Cii—As1—Tl1B | 15.00 (18) |
Tl1Bii—Tl1B—O2 | 60.43 (12) | Tl1C—As1—Tl1B | 5.05 (10) |
Tl1Ci—Tl1B—O2 | 128.2 (3) | Tl1Bii—As1—Tl1B | 10.20 (16) |
Tl1Cii—Tl1B—O2 | 50.84 (14) | O2—As1—Tl1A | 54.77 (5) |
O2iv—Tl1B—O2 | 56.67 (6) | O4v—As1—Tl1A | 111.51 (5) |
O2i—Tl1B—O2 | 124.22 (15) | O1xv—As1—Tl1A | 147.41 (5) |
O3—Tl1B—O2 | 46.81 (4) | O3—As1—Tl1A | 54.89 (6) |
O3v—Tl1B—O2 | 133.64 (9) | Tl1Cii—As1—Tl1A | 10.09 (12) |
O3i—Tl1B—O2 | 115.21 (4) | Tl1C—As1—Tl1A | 10.48 (13) |
O3iv—Tl1B—O2 | 64.90 (4) | Tl1Bii—As1—Tl1A | 5.16 (8) |
O2v—Tl1B—O2 | 179.0 (2) | Tl1B—As1—Tl1A | 5.42 (9) |
Tl1Bi—Tl1B—O3iii | 48.40 (6) | O2—As1—Tl1Bi | 55.93 (5) |
Tl1Bii—Tl1B—O3iii | 56.62 (5) | O4v—As1—Tl1Bi | 113.25 (6) |
Tl1Ci—Tl1B—O3iii | 52.40 (12) | O1xv—As1—Tl1Bi | 145.33 (6) |
Tl1Cii—Tl1B—O3iii | 62.37 (15) | O3—As1—Tl1Bi | 52.81 (7) |
O2iv—Tl1B—O3iii | 113.67 (4) | Tl1Cii—As1—Tl1Bi | 10.77 (13) |
O2i—Tl1B—O3iii | 128.31 (4) | Tl1C—As1—Tl1Bi | 11.63 (13) |
O3—Tl1B—O3iii | 147.52 (14) | Tl1Bii—As1—Tl1Bi | 6.08 (9) |
O3v—Tl1B—O3iii | 66.83 (6) | Tl1B—As1—Tl1Bi | 6.76 (10) |
O3i—Tl1B—O3iii | 122.76 (13) | Tl1A—As1—Tl1Bi | 2.50 (3) |
O3iv—Tl1B—O3iii | 66.00 (6) | O2—As1—Tl1Cxvi | 92.14 (6) |
O2v—Tl1B—O3iii | 73.56 (7) | O4v—As1—Tl1Cxvi | 41.91 (5) |
O2—Tl1B—O3iii | 105.70 (10) | O1xv—As1—Tl1Cxvi | 82.53 (7) |
Tl1Bi—Tl1B—O3ii | 56.62 (6) | O3—As1—Tl1Cxvi | 152.91 (6) |
Tl1Bii—Tl1B—O3ii | 48.40 (5) | Tl1Cii—As1—Tl1Cxvi | 123.42 (8) |
Tl1Ci—Tl1B—O3ii | 62.37 (15) | Tl1C—As1—Tl1Cxvi | 121.18 (11) |
Tl1Cii—Tl1B—O3ii | 52.40 (12) | Tl1Bii—As1—Tl1Cxvi | 124.63 (6) |
O2iv—Tl1B—O3ii | 128.31 (4) | Tl1B—As1—Tl1Cxvi | 123.45 (8) |
O2i—Tl1B—O3ii | 113.67 (4) | Tl1A—As1—Tl1Cxvi | 125.61 (5) |
O3—Tl1B—O3ii | 66.84 (6) | Tl1Bi—As1—Tl1Cxvi | 128.10 (4) |
O3v—Tl1B—O3ii | 147.52 (14) | O2—As1—Tl1Ci | 56.83 (5) |
O3i—Tl1B—O3ii | 66.00 (6) | O4v—As1—Tl1Ci | 114.55 (6) |
O3iv—Tl1B—O3ii | 122.76 (13) | O1xv—As1—Tl1Ci | 143.72 (6) |
O2v—Tl1B—O3ii | 105.70 (10) | O3—As1—Tl1Ci | 51.27 (7) |
O2—Tl1B—O3ii | 73.56 (7) | Tl1Cii—As1—Tl1Ci | 11.61 (14) |
O3iii—Tl1B—O3ii | 90.99 (15) | Tl1C—As1—Tl1Ci | 12.76 (15) |
Tl1Bi—Tl1B—O2ii | 15.14 (2) | Tl1Bii—As1—Tl1Ci | 7.28 (9) |
Tl1Bii—Tl1B—O2ii | 52.07 (3) | Tl1B—As1—Tl1Ci | 8.14 (10) |
Tl1Ci—Tl1B—O2ii | 22.47 (14) | Tl1A—As1—Tl1Ci | 4.38 (4) |
Tl1Cii—Tl1B—O2ii | 61.7 (2) | Tl1Bi—As1—Tl1Ci | 1.88 (4) |
O2iv—Tl1B—O2ii | 160.34 (12) | Tl1Cxvi—As1—Tl1Ci | 129.990 (14) |
O2i—Tl1B—O2ii | 112.79 (4) | As1xvii—O1—As2xviii | 131.79 (8) |
O3—Tl1B—O2ii | 107.73 (10) | As1xvii—O1—Tl1Cvi | 76.09 (10) |
O3v—Tl1B—O2ii | 106.34 (9) | As2xviii—O1—Tl1Cvi | 131.19 (7) |
O3i—Tl1B—O2ii | 72.78 (8) | As1xvii—O1—Tl1Bvi | 79.08 (7) |
O3iv—Tl1B—O2ii | 118.09 (14) | As2xviii—O1—Tl1Bvi | 129.47 (6) |
O2v—Tl1B—O2ii | 72.62 (8) | Tl1Cvi—O1—Tl1Bvi | 3.04 (7) |
O2—Tl1B—O2ii | 106.41 (13) | As1—O2—Ga1xix | 123.98 (8) |
O3iii—Tl1B—O2ii | 57.99 (9) | As1—O2—Tl1Cii | 110.58 (14) |
O3ii—Tl1B—O2ii | 41.51 (7) | Ga1xix—O2—Tl1Cii | 121.99 (11) |
Tl1Bi—Tl1B—O2iii | 52.07 (4) | As1—O2—Tl1Bii | 106.18 (10) |
Tl1Bii—Tl1B—O2iii | 15.14 (3) | Ga1xix—O2—Tl1Bii | 125.29 (8) |
Tl1Ci—Tl1B—O2iii | 61.7 (2) | Tl1Cii—O2—Tl1Bii | 4.89 (11) |
Tl1Cii—Tl1B—O2iii | 22.47 (15) | As1—O2—Tl1B | 97.04 (10) |
O2iv—Tl1B—O2iii | 112.79 (4) | Ga1xix—O2—Tl1B | 130.25 (7) |
O2i—Tl1B—O2iii | 160.34 (12) | Tl1Cii—O2—Tl1B | 16.1 (2) |
O3—Tl1B—O2iii | 106.34 (9) | Tl1Bii—O2—Tl1B | 11.30 (18) |
O3v—Tl1B—O2iii | 107.73 (10) | As1—O2—Tl1A | 101.96 (6) |
O3i—Tl1B—O2iii | 118.09 (14) | Ga1xix—O2—Tl1A | 128.28 (6) |
O3iv—Tl1B—O2iii | 72.78 (8) | Tl1Cii—O2—Tl1A | 9.54 (13) |
O2v—Tl1B—O2iii | 106.41 (13) | Tl1Bii—O2—Tl1A | 4.65 (8) |
O2—Tl1B—O2iii | 72.62 (8) | Tl1B—O2—Tl1A | 6.80 (10) |
O3iii—Tl1B—O2iii | 41.51 (7) | As1—O2—Tl1C | 92.68 (12) |
O3ii—Tl1B—O2iii | 57.99 (9) | Ga1xix—O2—Tl1C | 131.46 (7) |
O2ii—Tl1B—O2iii | 48.37 (9) | Tl1Cii—O2—Tl1C | 22.0 (3) |
Tl1Bi—Tl1B—O4vi | 130.74 (4) | Tl1Bii—O2—Tl1C | 17.2 (2) |
Tl1Bii—Tl1B—O4vi | 153.31 (3) | Tl1B—O2—Tl1C | 5.98 (12) |
Tl1Ci—Tl1B—O4vi | 121.93 (15) | Tl1A—O2—Tl1C | 12.78 (14) |
Tl1Cii—Tl1B—O4vi | 146.99 (14) | As1—O2—Tl1Bi | 102.86 (6) |
O2iv—Tl1B—O4vi | 53.44 (9) | Ga1xix—O2—Tl1Bi | 128.59 (6) |
O2i—Tl1B—O4vi | 45.18 (8) | Tl1Cii—O2—Tl1Bi | 7.87 (11) |
O3—Tl1B—O4vi | 98.07 (15) | Tl1Bii—O2—Tl1Bi | 3.37 (6) |
O3v—Tl1B—O4vi | 44.48 (7) | Tl1B—O2—Tl1Bi | 9.37 (14) |
O3i—Tl1B—O4vi | 93.37 (11) | Tl1A—O2—Tl1Bi | 2.78 (4) |
O3iv—Tl1B—O4vi | 76.71 (9) | Tl1C—O2—Tl1Bi | 15.31 (17) |
O2v—Tl1B—O4vi | 71.57 (8) | As1—O2—Tl1Ci | 103.50 (6) |
O2—Tl1B—O4vi | 109.39 (13) | Ga1xix—O2—Tl1Ci | 128.74 (6) |
O3iii—Tl1B—O4vi | 109.27 (4) | Tl1Cii—O2—Tl1Ci | 7.09 (10) |
O3ii—Tl1B—O4vi | 157.13 (10) | Tl1Bii—O2—Tl1Ci | 3.69 (4) |
O2ii—Tl1B—O4vi | 144.16 (3) | Tl1B—O2—Tl1Ci | 11.31 (13) |
O2iii—Tl1B—O4vi | 144.88 (3) | Tl1A—O2—Tl1Ci | 4.82 (5) |
Tl1Bi—Tl1B—O4vii | 153.31 (3) | Tl1C—O2—Tl1Ci | 17.21 (19) |
Tl1Bii—Tl1B—O4vii | 130.74 (5) | Tl1Bi—O2—Tl1Ci | 2.03 (4) |
Tl1Ci—Tl1B—O4vii | 146.99 (13) | As1—O2—Tl1Cxvi | 68.04 (4) |
Tl1Cii—Tl1B—O4vii | 121.93 (15) | Ga1xix—O2—Tl1Cxvi | 59.62 (4) |
O2iv—Tl1B—O4vii | 45.18 (8) | Tl1Cii—O2—Tl1Cxvi | 140.65 (6) |
O2i—Tl1B—O4vii | 53.44 (9) | Tl1Bii—O2—Tl1Cxvi | 137.61 (6) |
O3—Tl1B—O4vii | 44.48 (7) | Tl1B—O2—Tl1Cxvi | 128.34 (12) |
O3v—Tl1B—O4vii | 98.07 (15) | Tl1A—O2—Tl1Cxvi | 134.48 (5) |
O3i—Tl1B—O4vii | 76.70 (9) | Tl1C—O2—Tl1Cxvi | 122.85 (17) |
O3iv—Tl1B—O4vii | 93.37 (11) | Tl1Bi—O2—Tl1Cxvi | 137.26 (5) |
O2v—Tl1B—O4vii | 109.39 (13) | Tl1Ci—O2—Tl1Cxvi | 139.30 (4) |
O2—Tl1B—O4vii | 71.57 (8) | As1—O3—Tl1C | 100.99 (8) |
O3iii—Tl1B—O4vii | 157.14 (10) | As1—O3—Tl1B | 101.09 (7) |
O3ii—Tl1B—O4vii | 109.27 (4) | Tl1C—O3—Tl1B | 6.12 (13) |
O2ii—Tl1B—O4vii | 144.87 (3) | As1—O3—Tl1Cii | 91.25 (13) |
O2iii—Tl1B—O4vii | 144.16 (3) | Tl1C—O3—Tl1Cii | 23.2 (3) |
O4vi—Tl1B—O4vii | 53.60 (10) | Tl1B—O3—Tl1Cii | 17.8 (2) |
Tl1Bi—Tl1B—As1iv | 137.73 (8) | As1—O3—Tl1Bii | 95.92 (11) |
Tl1Bii—Tl1B—As1iv | 88.74 (9) | Tl1C—O3—Tl1Bii | 17.8 (2) |
Tl1Ci—Tl1B—As1iv | 143.84 (15) | Tl1B—O3—Tl1Bii | 12.08 (19) |
Tl1Cii—Tl1B—As1iv | 80.08 (13) | Tl1Cii—O3—Tl1Bii | 6.11 (13) |
O2iv—Tl1B—As1iv | 23.96 (3) | As1—O3—Tl1A | 101.07 (7) |
O2i—Tl1B—As1iv | 108.05 (16) | Tl1C—O3—Tl1A | 12.57 (15) |
O3—Tl1B—As1iv | 82.58 (7) | Tl1B—O3—Tl1A | 6.45 (10) |
O3v—Tl1B—As1iv | 82.12 (7) | Tl1Cii—O3—Tl1A | 12.89 (15) |
O3i—Tl1B—As1iv | 145.30 (16) | Tl1Bii—O3—Tl1A | 6.78 (11) |
O3iv—Tl1B—As1iv | 25.63 (4) | As1—O3—Tl1Bi | 105.62 (10) |
O2v—Tl1B—As1iv | 128.80 (9) | Tl1C—O3—Tl1Bi | 14.88 (17) |
O2—Tl1B—As1iv | 51.74 (4) | Tl1B—O3—Tl1Bi | 9.25 (14) |
O3iii—Tl1B—As1iv | 91.55 (4) | Tl1Cii—O3—Tl1Bi | 15.81 (18) |
O3ii—Tl1B—As1iv | 123.66 (5) | Tl1Bii—O3—Tl1Bi | 10.07 (15) |
O2ii—Tl1B—As1iv | 138.66 (12) | Tl1A—O3—Tl1Bi | 4.85 (7) |
O2iii—Tl1B—As1iv | 90.32 (5) | As1—O3—Tl1Ci | 109.08 (11) |
O4vi—Tl1B—As1iv | 67.91 (8) | Tl1C—O3—Tl1Ci | 17.3 (2) |
O4vii—Tl1B—As1iv | 68.66 (8) | Tl1B—O3—Tl1Ci | 12.27 (13) |
Tl1Bi—Tl1B—As1i | 88.74 (8) | Tl1Cii—O3—Tl1Ci | 18.6 (2) |
Tl1Bii—Tl1B—As1i | 137.73 (6) | Tl1Bii—O3—Tl1Ci | 13.23 (14) |
Tl1Ci—Tl1B—As1i | 80.08 (12) | Tl1A—O3—Tl1Ci | 8.55 (8) |
Tl1Cii—Tl1B—As1i | 143.84 (15) | Tl1Bi—O3—Tl1Ci | 3.70 (7) |
O2iv—Tl1B—As1i | 108.05 (16) | As1v—O4—Ga1xviii | 126.29 (8) |
O2i—Tl1B—As1i | 23.96 (3) | As1v—O4—Tl1Cxx | 119.50 (8) |
O3—Tl1B—As1i | 82.12 (7) | Ga1xviii—O4—Tl1Cxx | 98.90 (5) |
O3v—Tl1B—As1i | 82.59 (7) | As1v—O4—Tl1Bxx | 120.75 (7) |
O3i—Tl1B—As1i | 25.63 (3) | Ga1xviii—O4—Tl1Bxx | 99.36 (5) |
O3iv—Tl1B—As1i | 145.30 (16) | Tl1Cxx—O4—Tl1Bxx | 2.65 (6) |
O2v—Tl1B—As1i | 51.74 (4) | As1v—O4—Tl1Axvii | 121.89 (6) |
O2—Tl1B—As1i | 128.80 (9) | Ga1xviii—O4—Tl1Axvii | 99.79 (5) |
O3iii—Tl1B—As1i | 123.66 (5) | Tl1Cxx—O4—Tl1Axvii | 5.17 (7) |
O3ii—Tl1B—As1i | 91.55 (4) | Tl1Bxx—O4—Tl1Axvii | 2.52 (4) |
O2ii—Tl1B—As1i | 90.32 (5) | As1v—O4—Tl1Bxvii | 126.95 (10) |
O2iii—Tl1B—As1i | 138.66 (12) | Ga1xviii—O4—Tl1Bxvii | 96.40 (7) |
O4vi—Tl1B—As1i | 68.66 (8) | Tl1Cxx—O4—Tl1Bxvii | 9.46 (12) |
O4vii—Tl1B—As1i | 67.90 (8) | Tl1Bxx—O4—Tl1Bxvii | 7.14 (11) |
As1iv—Tl1B—As1i | 131.02 (16) | Tl1Axvii—O4—Tl1Bxvii | 5.24 (8) |
Tl1A—Tl1C—Tl1Bi | 19.99 (19) | As1v—O4—Tl1Cxvii | 131.11 (13) |
Tl1A—Tl1C—Tl1Bii | 19.99 (19) | Ga1xviii—O4—Tl1Cxvii | 93.57 (8) |
Tl1Bi—Tl1C—Tl1Bii | 40.0 (4) | Tl1Cxx—O4—Tl1Cxvii | 13.52 (16) |
Tl1A—Tl1C—Tl1Ci | 30.0 | Tl1Bxx—O4—Tl1Cxvii | 11.37 (12) |
Tl1Bi—Tl1C—Tl1Ci | 10.01 (19) | Tl1Axvii—O4—Tl1Cxvii | 9.57 (10) |
Tl1Bii—Tl1C—Tl1Ci | 50.00 (19) | Tl1Bxvii—O4—Tl1Cxvii | 4.33 (9) |
Tl1A—Tl1C—Tl1Cii | 30.001 (5) | As1v—O4—Tl1Bxxi | 117.93 (8) |
Tl1Bi—Tl1C—Tl1Cii | 50.00 (19) | Ga1xviii—O4—Tl1Bxxi | 103.39 (7) |
Tl1Bii—Tl1C—Tl1Cii | 10.01 (19) | Tl1Cxx—O4—Tl1Bxxi | 5.57 (7) |
Tl1Ci—Tl1C—Tl1Cii | 60.001 (5) | Tl1Bxx—O4—Tl1Bxxi | 4.08 (6) |
Tl1A—Tl1C—O2iv | 131.87 (13) | Tl1Axvii—O4—Tl1Bxxi | 4.01 (6) |
Tl1Bi—Tl1C—O2iv | 149.7 (2) | Tl1Bxvii—O4—Tl1Bxxi | 9.04 (13) |
Tl1Bii—Tl1C—O2iv | 113.0 (2) | Tl1Cxvii—O4—Tl1Bxxi | 13.33 (14) |
Tl1Ci—Tl1C—O2iv | 157.37 (11) | As1v—O4—Tl1C | 57.11 (10) |
Tl1Cii—Tl1C—O2iv | 103.48 (14) | Ga1xviii—O4—Tl1C | 69.38 (10) |
Tl1A—Tl1C—O2i | 131.87 (13) | Tl1Cxx—O4—Tl1C | 132.52 (6) |
Tl1Bi—Tl1C—O2i | 113.0 (2) | Tl1Bxx—O4—Tl1C | 135.13 (5) |
Tl1Bii—Tl1C—O2i | 149.7 (2) | Tl1Axvii—O4—Tl1C | 137.61 (4) |
Tl1Ci—Tl1C—O2i | 103.48 (13) | Tl1Bxvii—O4—Tl1C | 140.03 (5) |
Tl1Cii—Tl1C—O2i | 157.37 (11) | Tl1Cxvii—O4—Tl1C | 141.67 (5) |
O2iv—Tl1C—O2i | 96.3 (3) | Tl1Bxxi—O4—Tl1C | 137.05 (4) |
Tl1A—Tl1C—O3 | 102.61 (15) | As1v—O4—Tl1Cxxi | 114.85 (9) |
Tl1Bi—Tl1C—O3 | 112.72 (18) | Ga1xviii—O4—Tl1Cxxi | 106.19 (8) |
Tl1Bii—Tl1C—O3 | 91.37 (17) | Tl1Cxx—O4—Tl1Cxxi | 7.53 (9) |
Tl1Ci—Tl1C—O3 | 116.99 (14) | Tl1Bxx—O4—Tl1Cxxi | 6.86 (7) |
Tl1Cii—Tl1C—O3 | 85.65 (15) | Tl1Axvii—O4—Tl1Cxxi | 7.13 (7) |
O2iv—Tl1C—O3 | 73.65 (11) | Tl1Bxvii—O4—Tl1Cxxi | 12.10 (13) |
O2i—Tl1C—O3 | 89.44 (14) | Tl1Cxvii—O4—Tl1Cxxi | 16.34 (17) |
Tl1A—Tl1C—O3v | 102.61 (15) | Tl1Bxxi—O4—Tl1Cxxi | 3.13 (6) |
Tl1Bi—Tl1C—O3v | 91.37 (16) | Tl1C—O4—Tl1Cxxi | 136.41 (4) |
Tl1Bii—Tl1C—O3v | 112.72 (18) | As1v—O4—Tl1B | 53.77 (7) |
Tl1Ci—Tl1C—O3v | 85.65 (14) | Ga1xviii—O4—Tl1B | 72.86 (7) |
Tl1Cii—Tl1C—O3v | 116.99 (13) | Tl1Cxx—O4—Tl1B | 131.57 (7) |
O2iv—Tl1C—O3v | 89.44 (14) | Tl1Bxx—O4—Tl1B | 134.21 (4) |
O2i—Tl1C—O3v | 73.65 (11) | Tl1Axvii—O4—Tl1B | 136.72 (4) |
O3—Tl1C—O3v | 154.8 (3) | Tl1Bxvii—O4—Tl1B | 139.57 (6) |
Tl1A—Tl1C—O3iv | 89.40 (15) | Tl1Cxvii—O4—Tl1B | 141.61 (6) |
Tl1Bi—Tl1C—O3iv | 101.8 (2) | Tl1Bxxi—O4—Tl1B | 135.80 (4) |
Tl1Bii—Tl1C—O3iv | 77.01 (17) | Tl1C—O4—Tl1B | 3.71 (8) |
Tl1Ci—Tl1C—O3iv | 107.76 (14) | Tl1Cxxi—O4—Tl1B | 134.90 (4) |
Tl1Cii—Tl1C—O3iv | 71.13 (14) | As1v—O4—Tl1Ci | 44.77 (8) |
O2iv—Tl1C—O3iv | 49.88 (5) | Ga1xviii—O4—Tl1Ci | 83.27 (9) |
O2i—Tl1C—O3iv | 131.2 (2) | Tl1Cxx—O4—Tl1Ci | 124.50 (15) |
O3—Tl1C—O3iv | 107.87 (7) | Tl1Bxx—O4—Tl1Ci | 127.13 (11) |
O3v—Tl1C—O3iv | 72.40 (6) | Tl1Axvii—O4—Tl1Ci | 129.62 (9) |
Tl1A—Tl1C—O3i | 89.39 (15) | Tl1Bxvii—O4—Tl1Ci | 133.50 (7) |
Tl1Bi—Tl1C—O3i | 77.01 (16) | Tl1Cxvii—O4—Tl1Ci | 136.55 (3) |
Tl1Bii—Tl1C—O3i | 101.8 (2) | Tl1Bxxi—O4—Tl1Ci | 127.83 (11) |
Tl1Ci—Tl1C—O3i | 71.13 (14) | Tl1C—O4—Tl1Ci | 16.03 (19) |
Tl1Cii—Tl1C—O3i | 107.76 (13) | Tl1Cxxi—O4—Tl1Ci | 126.30 (13) |
O2iv—Tl1C—O3i | 131.2 (2) | Tl1B—O4—Tl1Ci | 12.41 (14) |
Symmetry codes: (i) −y, x−y, z; (ii) −x+y, −x, z; (iii) x−y, −y, −z+3/2; (iv) y, x, −z+3/2; (v) −x, −x+y, −z+3/2; (vi) −y, x−y−1, z; (vii) y, x−1, −z+3/2; (viii) −x+y+1, −x+1, z; (ix) x, y+1, z; (x) −y, x−y+1, z; (xi) x+1, y+1, z; (xii) x−y−1/3, x+1/3, −z+4/3; (xiii) y+2/3, −x+y+4/3, −z+4/3; (xiv) −x+2/3, −y+1/3, −z+4/3; (xv) x−1, y, z; (xvi) −y−1, x−y−1, z; (xvii) x+1, y, z; (xviii) x, y−1, z; (xix) x−1, y−1, z; (xx) −x+y+1, −x, z; (xxi) −y+1, x−y, z. |
D—H···A | D—H | H···A | D···A | D—H···A |
O3—H···O4vii | 0.87 (2) | 1.94 (3) | 2.728 (2) | 150 (4) |
Symmetry code: (vii) y, x−1, −z+3/2. |
Compound | a | c | V |
TlGa2As(HAsO4)6 | 8.484 (1) | 50.724 (11) | 3161.9 (10) |
RbGa2As(HAsO4)6 | 8.491 (1) | 50.697 (11) | 3165.4 (10) |
CsGa2As(HAsO4)6 | 8.520 (1) | 50.608 (11) | 3181.4 (10) |
RbAl2As(HAsO4)6 | 8.410 (1) | 50.287 (11) | 3080.2 (10) |
CsAl2As(HAsO4)6 | 8.439 (1) | 50.169 (11) | 3094.2 (10) |
CsFe2As(HAsO4)6 | 8.582 (1) | 50.942 (11) | 3249.3 (10) |
D—H···A | D—H | H···A | D···A | D—H···A | |
CsAl2As(HAsO4)6 | O3—H···O4xiv | 0.875 (19) | 1.94 (2) | 2.7321 (18) | 150 (3) |
CsGa2As(HAsO4)6 | O3—H···O4xiv | 0.861 (18) | 1.93 (2) | 2.727 (2) | 154 (3) |
TlGa2As(HAsO4)6 | O3—H···O4xiv | 0.871 (19) | 1.94 (3) | 2.728 (2) | 150 (4) |
Symmetry code: (xiv) y, x - 1, -z + 3/2. |
CsAl2As(HAsO4)6 | CsGa2As(HAsO4)6 | TlGa2As(HAsO4)6 | |
M+1A—O2 (6×) | 3.4707 (12) | 3.4719 (15) | 3.4419 (15) |
M+1A—O3 (6×) | 3.4066 (16) | 3.4829 (19) | 3.4358 (19) |
<M+1A—O>/BVS | 3.439/0.75 | 3.477/0.68 | 3.439/0.46 |
M3+—O2 (3×) | 1.8933 (13) | 1.9612 (15) | 1.9648 (14) |
M3+—O4 (3×) | 1.8963 (12) | 1.9679 (15) | 1.9609 (14) |
<M3+—O>/BVS | 1.895/3.07 | 1.965/3.09 | 1.963/3.11 |
[6]As—O (6×) | 1.8104 (11) | 1.8109 (14) | 1.8062 (14) |
<[6]As—O>/BVS | 1.810/5.27 | 1.811/5.27 | 1.806/5.34 |
[4]As—O1 | 1.7094 (12) | 1.7089 (14) | 1.7094 (14) |
[4]As—O2 | 1.6641 (11) | 1.6646 (14) | 1.6641 (14) |
[4]As—O4 | 1.6639 (12) | 1.6670 (15) | 1.6672 (14) |
[4]As—O3(H) | 1.7108 (13) | 1.7125 (17) | 1.7115 (16) |
<[4]As—O>/BVS | 1.687/5.00 | 1.688/4.98 | 1.688/4.99 |
Note: (a) Gagné & Hawthorne (2015). |