Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S2052520620016108/dk5104sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052520620016108/dk5104Isup2.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052520620016108/dk5104IIsup3.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052520620016108/dk5104IIIsup4.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052520620016108/dk5104IVsup5.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052520620016108/dk5104Vsup6.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052520620016108/dk5104VIsup7.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052520620016108/dk5104VIIsup8.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052520620016108/dk5104VIIIsup9.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052520620016108/dk5104IXsup10.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052520620016108/dk5104Xsup11.hkl | |
Portable Document Format (PDF) file https://doi.org/10.1107/S2052520620016108/dk5104sup12.pdf |
CCDC references: 2049661; 2049662; 2049663; 2049664; 2049665; 2049666; 2049667; 2049668; 2049669; 2049670
For all structures, data collection: CrysAlis PRO (Agilent, 2014); cell refinement: CrysAlis PRO (Agilent, 2014); data reduction: CrysAlis PRO (Agilent, 2014); program(s) used to refine structure: JANA2006 (Petčíček et al., 2014).
BaVS3 | F(000) = 1016 |
Mr = 284.5 | Dx = 4.359 Mg m−3 |
Monoclinic, Im | Synchrotron radiation, λ = 0.70814 Å |
Hall symbol: I -2y | Cell parameters from 4005 reflections |
a = 11.456 (1) Å | θ = 2.5–28.4° |
b = 6.764 (1) Å | µ = 12.18 mm−1 |
c = 11.188 (1) Å | T = 10 K |
β = 90.048 (9)° | Irregular, grey |
V = 866.94 (9) Å3 | 0.05 × 0.03 × 0.02 mm |
Z = 8 |
Dectris-CrysAlisPro-abstract goniometer imported dectris images diffractometer | 1186 reflections with I > 3σ(I) |
Radiation source: synchrotron | Rint = 0.030 |
Synchrotron monochromator | θmax = 28.4°, θmin = 2.5° |
Absorption correction: multi-scan (CrysAlis PRO; Agilent, 2014) | h = −15→15 |
Tmin = 0.671, Tmax = 1.000 | k = −8→8 |
4005 measured reflections | l = −11→11 |
1187 independent reflections |
Refinement on F | Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.0001F2) |
R[F > 3σ(F)] = 0.016 | (Δ/σ)max = 0.028 |
wR(F) = 0.027 | Δρmax = 0.37 e Å−3 |
S = 1.16 | Δρmin = −0.42 e Å−3 |
1187 reflections | Extinction correction: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) |
110 parameters | Extinction coefficient: 70 (30) |
0 restraints | Absolute structure: 587 of Friedel pairs used in the refinement |
0 constraints | Absolute structure parameter: 0.097 (19) |
x | y | z | Uiso*/Ueq | ||
Ba1 | 0.336486 | 0 | 0.123603 | 0.0108 (3) | |
Ba2 | −0.33423 (6) | 0 | 0.37488 (10) | 0.0121 (4) | |
Ba3 | 0.34143 (4) | 0 | 0.62323 (4) | 0.0114 (3) | |
Ba4 | −0.33819 (7) | 0 | 0.86942 (10) | 0.0099 (2) | |
V2 | −0.0250 (3) | 0 | 0.23737 (18) | 0.0070 (6) | |
V3 | 0.0235 (3) | 0 | 0.4968 (2) | 0.0125 (7) | |
V1 | −0.0235 (3) | 0 | 0.73899 (19) | 0.0078 (6) | |
V4 | 0.0234 (3) | 0 | 0.9872 (2) | 0.0100 (5) | |
S1 | 0.8264 (7) | 0 | 0.1185 (6) | 0.0132 (11) | |
S2 | −0.8301 (8) | 0 | 0.3752 (6) | 0.0122 (10) | |
S3 | 0.8276 (7) | 0 | 0.6207 (6) | 0.0129 (10) | |
S4 | −0.8297 (8) | 0 | 0.8658 (6) | 0.0142 (11) | |
S5 | 0.0814 (7) | 0.2429 (5) | 0.1271 (5) | 0.0111 (7) | |
S6 | −0.0859 (7) | −0.2440 (5) | 0.3793 (5) | 0.0107 (7) | |
S7 | 0.0801 (7) | 0.2463 (5) | 0.6282 (5) | 0.0108 (8) | |
S8 | −0.0848 (7) | −0.2451 (5) | 0.8773 (5) | 0.0103 (7) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ba1 | 0.0071 (6) | 0.0193 (3) | 0.0060 (5) | 0 | −0.0029 (5) | 0 |
Ba2 | 0.0075 (7) | 0.0193 (3) | 0.0095 (8) | 0 | −0.0010 (6) | 0 |
Ba3 | 0.0090 (8) | 0.0193 (3) | 0.0058 (5) | 0 | −0.0018 (5) | 0 |
Ba4 | 0.0055 (5) | 0.0196 (3) | 0.0048 (5) | 0 | −0.0036 (4) | 0 |
V2 | 0.0015 (11) | 0.0151 (4) | 0.0043 (14) | 0 | −0.0018 (10) | 0 |
V3 | 0.0048 (12) | 0.0234 (5) | 0.0094 (15) | 0 | 0.0001 (9) | 0 |
V1 | 0.0027 (11) | 0.0125 (4) | 0.0080 (15) | 0 | −0.0015 (10) | 0 |
V4 | 0.0049 (12) | 0.0217 (4) | 0.0034 (10) | 0 | −0.0032 (12) | 0 |
S1 | 0.004 (2) | 0.0210 (11) | 0.0149 (19) | 0 | −0.0058 (13) | 0 |
S2 | 0.012 (2) | 0.0174 (9) | 0.0072 (15) | 0 | 0.0019 (14) | 0 |
S3 | 0.002 (2) | 0.0225 (11) | 0.0141 (18) | 0 | −0.0030 (13) | 0 |
S4 | 0.017 (3) | 0.0154 (8) | 0.0100 (17) | 0 | −0.0051 (15) | 0 |
S5 | 0.0058 (18) | 0.0203 (8) | 0.0072 (9) | −0.0045 (8) | 0.0030 (14) | 0.0008 (10) |
S6 | 0.0069 (17) | 0.0166 (7) | 0.0087 (11) | 0.0044 (8) | 0.0061 (14) | 0.0015 (8) |
S7 | 0.0046 (19) | 0.0198 (7) | 0.0080 (10) | −0.0030 (8) | 0.0030 (14) | 0.0006 (10) |
S8 | 0.0090 (17) | 0.0158 (7) | 0.0062 (9) | 0.0027 (8) | 0.0046 (14) | 0.0016 (8) |
Ba1—S2i | 3.403 (8) | V3—S6 | 2.453 (6) |
Ba1—S3ii | 3.3837 (3) | V3—S6v | 2.453 (6) |
Ba1—S3iii | 3.3837 (3) | V3—S7 | 2.314 (5) |
Ba1—S4iv | 3.454 (7) | V3—S7v | 2.314 (5) |
Ba1—S5 | 3.353 (7) | V1—V4 | 2.828 (3) |
Ba1—S5v | 3.353 (7) | V1—S3x | 2.158 (8) |
Ba1—S6vi | 3.356 (6) | V1—S4i | 2.635 (9) |
Ba1—S6vii | 3.356 (6) | V1—S7 | 2.392 (6) |
Ba1—S7viii | 3.277 (7) | V1—S7v | 2.392 (6) |
Ba1—S7ix | 3.277 (7) | V1—S8 | 2.374 (5) |
Ba1—S8vi | 3.441 (6) | V1—S8v | 2.374 (5) |
Ba1—S8vii | 3.441 (6) | V4—S1xx | 2.695 (8) |
Ba2—S1x | 3.409 (7) | V4—S4i | 2.163 (9) |
Ba2—S3x | 3.315 (7) | V4—S5xxiii | 2.364 (5) |
Ba2—S4viii | 3.3839 (2) | V4—S5xxiv | 2.364 (5) |
Ba2—S4vi | 3.3839 (2) | V4—S8 | 2.407 (6) |
Ba2—S5xi | 3.454 (6) | V4—S8v | 2.407 (6) |
Ba2—S5xii | 3.454 (6) | S1—S5i | 3.353 (10) |
Ba2—S6 | 3.289 (7) | S1—S5xxv | 3.353 (10) |
Ba2—S6v | 3.289 (7) | S1—S6i | 3.499 (8) |
Ba2—S7ii | 3.394 (6) | S1—S6xxv | 3.499 (8) |
Ba2—S7xiii | 3.394 (6) | S1—S7viii | 3.304 (10) |
Ba2—S8iii | 3.349 (7) | S1—S7ix | 3.304 (10) |
Ba2—S8xiv | 3.349 (7) | S1—S8iv | 3.327 (8) |
Ba3—S1xi | 3.3868 (4) | S1—S8xxvi | 3.327 (8) |
Ba3—S1xv | 3.3868 (4) | S2—S5x | 3.381 (8) |
Ba3—S2i | 3.399 (8) | S2—S5xxvii | 3.381 (8) |
Ba3—S4i | 3.349 (8) | S2—S6x | 3.363 (11) |
Ba3—S5xvi | 3.253 (7) | S2—S6xxvii | 3.363 (11) |
Ba3—S5xvii | 3.253 (7) | S2—S7x | 3.442 (8) |
Ba3—S6xviii | 3.449 (6) | S2—S7xxvii | 3.442 (8) |
Ba3—S6xix | 3.449 (6) | S2—S8iii | 3.297 (11) |
Ba3—S7 | 3.426 (7) | S2—S8xiv | 3.297 (11) |
Ba3—S7v | 3.426 (7) | S3—S5xvi | 3.315 (10) |
Ba3—S8vi | 3.356 (6) | S3—S5xvii | 3.315 (10) |
Ba3—S8vii | 3.356 (6) | S3—S6i | 3.317 (8) |
Ba4—S1xx | 3.364 (7) | S3—S6xxv | 3.317 (8) |
Ba4—S2xvi | 3.3839 (3) | S3—S7i | 3.339 (10) |
Ba4—S2xviii | 3.3839 (3) | S3—S7xxv | 3.339 (10) |
Ba4—S3x | 3.371 (7) | S3—S8i | 3.464 (8) |
Ba4—S5xi | 3.349 (6) | S3—S8xxv | 3.464 (8) |
Ba4—S5xii | 3.349 (6) | S4—S6xv | 3.290 (11) |
Ba4—S6xv | 3.326 (7) | S4—S6xxi | 3.290 (11) |
Ba4—S6xxi | 3.326 (7) | S4—S7x | 3.303 (8) |
Ba4—S7xi | 3.494 (6) | S4—S7xxvii | 3.303 (8) |
Ba4—S7xii | 3.494 (6) | S4—S8x | 3.363 (11) |
Ba4—S8 | 3.344 (7) | S4—S8xxvii | 3.363 (11) |
Ba4—S8v | 3.344 (7) | S5—S5v | 3.286 (5) |
V2—V3 | 2.955 (3) | S5—S5xxviii | 3.478 (5) |
V2—V4xxii | 2.854 (3) | S5—S6v | 3.412 (9) |
V2—S1x | 2.159 (8) | S5—S8xxix | 3.380 (9) |
V2—S2i | 2.713 (9) | S6—S6xxx | 3.464 (4) |
V2—S5 | 2.389 (6) | S6—S6v | 3.300 (4) |
V2—S5v | 2.389 (6) | S6—S7v | 3.371 (9) |
V2—S6 | 2.394 (5) | S7—S7v | 3.331 (5) |
V2—S6v | 2.394 (5) | S7—S7xxviii | 3.433 (5) |
V3—V1 | 2.763 (3) | S7—S8v | 3.369 (9) |
V3—S2i | 2.161 (9) | S8—S8xxx | 3.448 (4) |
V3—S3x | 2.638 (8) | S8—S8v | 3.316 (4) |
V3—V2—V4xxii | 157.96 (16) | V3—V1—V4 | 157.80 (16) |
S1x—V2—S2i | 176.6 (3) | S3x—V1—S4i | 174.8 (3) |
S1x—V2—S5 | 94.8 (2) | S3x—V1—S7 | 94.3 (2) |
S1x—V2—S5v | 94.8 (2) | S3x—V1—S7v | 94.3 (2) |
S1x—V2—S6 | 100.3 (3) | S3x—V1—S8 | 99.6 (3) |
S1x—V2—S6v | 100.3 (3) | S3x—V1—S8v | 99.6 (3) |
S2i—V2—S5 | 82.7 (2) | S4i—V1—S7 | 82.0 (2) |
S2i—V2—S5v | 82.7 (2) | S4i—V1—S7v | 82.0 (2) |
S2i—V2—S6 | 82.1 (2) | S4i—V1—S8 | 84.2 (2) |
S2i—V2—S6v | 82.1 (2) | S4i—V1—S8v | 84.2 (2) |
S5—V2—S5v | 86.9 (2) | S7—V1—S7v | 88.3 (2) |
S5—V2—S6 | 164.9 (3) | S7—V1—S8 | 166.2 (3) |
S5—V2—S6v | 90.99 (18) | S7—V1—S8v | 89.93 (18) |
S5v—V2—S6 | 90.99 (18) | S7v—V1—S8 | 89.93 (18) |
S5v—V2—S6v | 164.9 (3) | S7v—V1—S8v | 166.2 (3) |
S6—V2—S6v | 87.13 (18) | S8—V1—S8v | 88.57 (19) |
V2—V3—V1 | 157.94 (16) | V2xxiii—V4—V1 | 157.82 (16) |
S2i—V3—S3x | 172.7 (3) | S1xx—V4—S4i | 174.2 (3) |
S2i—V3—S6 | 93.4 (2) | S1xx—V4—S5xxiii | 82.7 (2) |
S2i—V3—S6v | 93.4 (2) | S1xx—V4—S5xxiv | 82.7 (2) |
S2i—V3—S7 | 100.5 (3) | S1xx—V4—S8 | 81.2 (2) |
S2i—V3—S7v | 100.5 (3) | S1xx—V4—S8v | 81.2 (2) |
S3x—V3—S6 | 81.2 (2) | S4i—V4—S5xxiii | 101.4 (3) |
S3x—V3—S6v | 81.2 (2) | S4i—V4—S5xxiv | 101.4 (3) |
S3x—V3—S7 | 84.5 (2) | S4i—V4—S8 | 94.6 (2) |
S3x—V3—S7v | 84.5 (2) | S4i—V4—S8v | 94.6 (2) |
S6—V3—S6v | 84.5 (2) | S5xxiii—V4—S5xxiv | 88.04 (19) |
S6—V3—S7 | 165.4 (3) | S5xxiii—V4—S8 | 163.9 (3) |
S6—V3—S7v | 89.95 (18) | S5xxiii—V4—S8v | 90.21 (18) |
S6v—V3—S7 | 89.95 (18) | S5xxiv—V4—S8 | 90.21 (18) |
S6v—V3—S7v | 165.4 (3) | S5xxiv—V4—S8v | 163.9 (3) |
S7—V3—S7v | 92.1 (2) | S8—V4—S8v | 87.1 (2) |
Symmetry codes: (i) x+1, y, z; (ii) x−1/2, y−1/2, z−1/2; (iii) x−1/2, y+1/2, z−1/2; (iv) x+1, y, z−1; (v) x, −y, z; (vi) x+1/2, y+1/2, z−1/2; (vii) x+1/2, −y−1/2, z−1/2; (viii) x+1/2, y−1/2, z−1/2; (ix) x+1/2, −y+1/2, z−1/2; (x) x−1, y, z; (xi) x−1/2, y−1/2, z+1/2; (xii) x−1/2, −y+1/2, z+1/2; (xiii) x−1/2, −y+1/2, z−1/2; (xiv) x−1/2, −y−1/2, z−1/2; (xv) x−1/2, y+1/2, z+1/2; (xvi) x+1/2, y−1/2, z+1/2; (xvii) x+1/2, −y+1/2, z+1/2; (xviii) x+1/2, y+1/2, z+1/2; (xix) x+1/2, −y−1/2, z+1/2; (xx) x−1, y, z+1; (xxi) x−1/2, −y−1/2, z+1/2; (xxii) x, y, z−1; (xxiii) x, y, z+1; (xxiv) x, −y, z+1; (xxv) x+1, −y, z; (xxvi) x+1, −y, z−1; (xxvii) x−1, −y, z; (xxviii) x, −y+1, z; (xxix) x, −y, z−1; (xxx) x, −y−1, z. |
BaVS3 | F(000) = 1016 |
Mr = 284.5 | Dx = 4.357 Mg m−3 |
Monoclinic, Im | Synchrotron radiation, λ = 0.70814 Å |
Hall symbol: I -2y | Cell parameters from 4010 reflections |
a = 11.458 (1) Å | θ = 2.5–28.4° |
b = 6.764 (1) Å | µ = 12.18 mm−1 |
c = 11.190 (1) Å | T = 40 K |
β = 90.045 (1)° | Irregular, grey |
V = 867.25 (9) Å3 | 0.05 × 0.03 × 0.02 mm |
Z = 8 |
Dectris-CrysAlisPro-abstract goniometer imported dectris images diffractometer | 1185 reflections with I > 2σ(I) |
Radiation source: synchrotron | Rint = 0.031 |
Synchrotron monochromator | θmax = 28.4°, θmin = 2.5° |
Absorption correction: multi-scan (CrysAlis PRO; Agilent, 2014) | h = −15→15 |
Tmin = 0.632, Tmax = 1.000 | k = −8→8 |
4010 measured reflections | l = −11→11 |
1185 independent reflections |
Refinement on F | Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.0001F2) |
R[F > 3σ(F)] = 0.027 | (Δ/σ)max = 0.043 |
wR(F) = 0.036 | Δρmax = 0.87 e Å−3 |
S = 1.45 | Δρmin = −1.07 e Å−3 |
1185 reflections | Extinction correction: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) |
110 parameters | Extinction coefficient: 60 (40) |
0 restraints | Absolute structure: 586 of Friedel pairs used in the refinement |
0 constraints | Absolute structure parameter: 0.11 (2) |
x | y | z | Uiso*/Ueq | ||
Ba1 | 0.336486 | 0 | 0.123603 | 0.0113 (3) | |
Ba2 | −0.33472 (7) | 0 | 0.37543 (11) | 0.0136 (4) | |
Ba3 | 0.34085 (5) | 0 | 0.62344 (5) | 0.0130 (3) | |
Ba4 | −0.33846 (8) | 0 | 0.87039 (11) | 0.0121 (3) | |
V2 | −0.0272 (4) | 0 | 0.2392 (2) | 0.0110 (8) | |
V3 | 0.0216 (4) | 0 | 0.4975 (3) | 0.0118 (8) | |
V1 | −0.0257 (4) | 0 | 0.7411 (3) | 0.0125 (8) | |
V4 | 0.0214 (4) | 0 | 0.9889 (3) | 0.0123 (8) | |
S1 | 0.8283 (7) | 0 | 0.1184 (8) | 0.0185 (10) | |
S2 | −0.8285 (8) | 0 | 0.3773 (7) | 0.0131 (9) | |
S3 | 0.8293 (7) | 0 | 0.6210 (8) | 0.0179 (9) | |
S4 | −0.8285 (8) | 0 | 0.8692 (8) | 0.0183 (12) | |
S5 | 0.0884 (9) | 0.2413 (6) | 0.1295 (6) | 0.0122 (9) | |
S6 | −0.0785 (8) | −0.2433 (5) | 0.3789 (6) | 0.0100 (9) | |
S7 | 0.0874 (9) | 0.2457 (7) | 0.6304 (7) | 0.0122 (9) | |
S8 | −0.0775 (8) | −0.2456 (5) | 0.8771 (6) | 0.0099 (9) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ba1 | 0.0040 (6) | 0.0224 (4) | 0.0074 (4) | 0 | −0.0029 (4) | 0 |
Ba2 | 0.0091 (9) | 0.0224 (4) | 0.0092 (8) | 0 | −0.0006 (5) | 0 |
Ba3 | 0.0091 (8) | 0.0231 (4) | 0.0067 (4) | 0 | −0.0033 (5) | 0 |
Ba4 | 0.0047 (7) | 0.0225 (4) | 0.0091 (5) | 0 | −0.0039 (4) | 0 |
V2 | 0.0047 (17) | 0.0216 (10) | 0.0066 (14) | 0 | −0.0005 (14) | 0 |
V3 | 0.0044 (17) | 0.0244 (10) | 0.0066 (12) | 0 | 0.0039 (13) | 0 |
V1 | 0.0069 (18) | 0.0219 (10) | 0.0085 (14) | 0 | 0.0013 (15) | 0 |
V4 | 0.0045 (17) | 0.0240 (10) | 0.0083 (14) | 0 | −0.0052 (14) | 0 |
S1 | 0.002 (2) | 0.0240 (13) | 0.029 (3) | 0 | −0.0001 (1) | 0 |
S2 | 0.014 (2) | 0.0209 (13) | 0.0048 (14) | 0 | 0.0014 (14) | 0 |
S3 | 0.003 (2) | 0.0224 (13) | 0.028 (2) | 0 | −0.0001 (1) | 0 |
S4 | 0.013 (2) | 0.0203 (13) | 0.022 (3) | 0 | −0.0025 (16) | 0 |
S5 | 0.007 (2) | 0.0272 (10) | 0.0024 (12) | 0.0013 (12) | 0.0024 (19) | 0.0005 (11) |
S6 | 0.005 (2) | 0.0173 (9) | 0.0075 (14) | −0.0044 (9) | 0.0036 (17) | −0.0026 (10) |
S7 | 0.008 (2) | 0.0280 (9) | 0.0005 (13) | 0.0013 (12) | 0.0015 (19) | 0.0006 (11) |
S8 | 0.006 (2) | 0.0169 (8) | 0.0071 (13) | −0.0037 (10) | 0.0041 (16) | −0.0025 (9) |
Ba1—S2i | 3.412 (9) | V3—S6 | 2.405 (7) |
Ba1—S3ii | 3.3831 (2) | V3—S6v | 2.405 (7) |
Ba1—S3iii | 3.3831 (2) | V3—S7 | 2.353 (7) |
Ba1—S4iv | 3.416 (9) | V3—S7v | 2.353 (7) |
Ba1—S5 | 3.279 (9) | V1—V4 | 2.825 (4) |
Ba1—S5v | 3.279 (9) | V1—S3x | 2.135 (9) |
Ba1—S6vi | 3.386 (7) | V1—S4i | 2.675 (10) |
Ba1—S6vii | 3.386 (7) | V1—S7 | 2.445 (8) |
Ba1—S7viii | 3.351 (9) | V1—S7v | 2.445 (8) |
Ba1—S7ix | 3.351 (9) | V1—S8 | 2.330 (6) |
Ba1—S8vi | 3.460 (7) | V1—S8v | 2.330 (6) |
Ba1—S8vii | 3.460 (7) | V4—S1xx | 2.645 (9) |
Ba2—S1x | 3.431 (9) | V4—S4i | 2.180 (10) |
Ba2—S3x | 3.329 (9) | V4—S5xxiii | 2.393 (7) |
Ba2—S4viii | 3.3835 (3) | V4—S5xxiv | 2.393 (7) |
Ba2—S4vi | 3.3835 (3) | V4—S8 | 2.368 (7) |
Ba2—S5xi | 3.453 (7) | V4—S8v | 2.368 (7) |
Ba2—S5xii | 3.453 (7) | S1—S5i | 3.399 (12) |
Ba2—S6 | 3.366 (9) | S1—S5xxv | 3.399 (12) |
Ba2—S6v | 3.366 (9) | S1—S7viii | 3.256 (11) |
Ba2—S7ii | 3.357 (7) | S1—S7ix | 3.256 (11) |
Ba2—S7xiii | 3.357 (7) | S1—S8iv | 3.350 (10) |
Ba2—S8iii | 3.271 (8) | S1—S8xxvi | 3.350 (10) |
Ba2—S8xiv | 3.271 (8) | S2—S5x | 3.355 (10) |
Ba3—S1xi | 3.3855 (4) | S2—S5xxvii | 3.355 (10) |
Ba3—S1xv | 3.3855 (4) | S2—S6x | 3.304 (12) |
Ba3—S2i | 3.367 (9) | S2—S6xxvii | 3.304 (12) |
Ba3—S4i | 3.367 (9) | S2—S7x | 3.422 (10) |
Ba3—S5xvi | 3.333 (9) | S2—S7xxvii | 3.422 (10) |
Ba3—S5xvii | 3.333 (9) | S2—S8iii | 3.351 (11) |
Ba3—S6xviii | 3.469 (7) | S2—S8xiv | 3.351 (11) |
Ba3—S6xix | 3.469 (7) | S3—S5xvi | 3.270 (11) |
Ba3—S7 | 3.347 (9) | S3—S5xvii | 3.270 (11) |
Ba3—S7v | 3.347 (9) | S3—S6i | 3.342 (10) |
Ba3—S8vi | 3.382 (7) | S3—S6xxv | 3.342 (10) |
Ba3—S8vii | 3.382 (7) | S3—S7i | 3.393 (11) |
Ba4—S1xx | 3.368 (9) | S3—S7xxv | 3.393 (11) |
Ba4—S2xvi | 3.3848 (4) | S3—S8i | 3.479 (11) |
Ba4—S2xviii | 3.3848 (4) | S3—S8xxv | 3.479 (11) |
Ba4—S3x | 3.390 (9) | S4—S5xx | 3.472 (10) |
Ba4—S5xi | 3.321 (7) | S4—S5xxviii | 3.472 (10) |
Ba4—S5xii | 3.321 (7) | S4—S6xv | 3.351 (12) |
Ba4—S6xv | 3.254 (8) | S4—S6xxi | 3.351 (12) |
Ba4—S6xxi | 3.254 (8) | S4—S7x | 3.291 (10) |
Ba4—S7xi | 3.486 (7) | S4—S7xxvii | 3.291 (10) |
Ba4—S7xii | 3.486 (7) | S4—S8x | 3.302 (12) |
Ba4—S8 | 3.422 (9) | S4—S8xxvii | 3.302 (12) |
Ba4—S8v | 3.422 (9) | S5—S5v | 3.264 (6) |
V2—V3 | 2.944 (4) | S5—S6v | 3.384 (11) |
V2—V4xxii | 2.857 (4) | S5—S8xxix | 3.403 (11) |
V2—S1x | 2.136 (9) | S6—S6xxx | 3.472 (5) |
V2—S2i | 2.751 (9) | S6—S6v | 3.292 (5) |
V2—S5 | 2.435 (8) | S6—S7v | 3.395 (11) |
V2—S5v | 2.435 (8) | S7—S7v | 3.323 (6) |
V2—S6 | 2.345 (6) | S7—S7xxxi | 3.441 (6) |
V2—S6v | 2.345 (6) | S7—S8v | 3.347 (11) |
V3—V1 | 2.779 (4) | S8—S8xxx | 3.441 (5) |
V3—S2i | 2.183 (9) | S8—S8v | 3.323 (5) |
V3—S3x | 2.602 (9) | ||
V3—V2—V4xxii | 157.80 (19) | V3—V1—V4 | 157.7 (2) |
S1x—V2—S2i | 174.9 (3) | S3x—V1—S4i | 173.4 (3) |
S1x—V2—S5 | 95.9 (3) | S3x—V1—S7 | 95.4 (3) |
S1x—V2—S5v | 95.9 (3) | S3x—V1—S7v | 95.4 (3) |
S1x—V2—S6 | 103.1 (3) | S3x—V1—S8 | 102.3 (3) |
S1x—V2—S6v | 103.1 (3) | S3x—V1—S8v | 102.3 (3) |
S2i—V2—S5 | 80.4 (3) | S4i—V1—S7 | 79.9 (3) |
S2i—V2—S5v | 80.4 (3) | S4i—V1—S7v | 79.9 (3) |
S2i—V2—S6 | 80.4 (3) | S4i—V1—S8 | 82.3 (3) |
S2i—V2—S6v | 80.4 (3) | S4i—V1—S8v | 82.3 (3) |
S5—V2—S5v | 84.2 (2) | S7—V1—S7v | 85.6 (3) |
S5—V2—S6 | 160.6 (4) | S7—V1—S8 | 162.0 (4) |
S5—V2—S6v | 90.1 (2) | S7—V1—S8v | 89.0 (2) |
S5v—V2—S6 | 90.1 (2) | S7v—V1—S8 | 89.0 (2) |
S5v—V2—S6v | 160.6 (4) | S7v—V1—S8v | 162.0 (4) |
S6—V2—S6v | 89.2 (2) | S8—V1—S8v | 90.9 (2) |
V2—V3—V1 | 157.8 (2) | V2xxiii—V4—V1 | 157.7 (2) |
S2i—V3—S3x | 174.0 (3) | S1xx—V4—S4i | 175.3 (3) |
S2i—V3—S6 | 92.0 (3) | S1xx—V4—S5xxiii | 84.7 (3) |
S2i—V3—S6v | 92.0 (3) | S1xx—V4—S5xxiv | 84.7 (3) |
S2i—V3—S7 | 97.9 (3) | S1xx—V4—S8 | 83.6 (3) |
S2i—V3—S7v | 97.9 (3) | S1xx—V4—S8v | 83.6 (3) |
S3x—V3—S6 | 83.7 (3) | S4i—V4—S5xxiii | 98.7 (3) |
S3x—V3—S6v | 83.7 (3) | S4i—V4—S5xxiv | 98.7 (3) |
S3x—V3—S7 | 86.3 (3) | S4i—V4—S8 | 93.0 (3) |
S3x—V3—S7v | 86.3 (3) | S4i—V4—S8v | 93.0 (3) |
S6—V3—S6v | 86.4 (2) | S5xxiii—V4—S5xxiv | 86.0 (2) |
S6—V3—S7 | 169.8 (4) | S5xxiii—V4—S8 | 168.2 (3) |
S6—V3—S7v | 91.0 (2) | S5xxiii—V4—S8v | 91.3 (2) |
S6v—V3—S7 | 91.0 (2) | S5xxiv—V4—S8 | 91.3 (2) |
S6v—V3—S7v | 169.8 (4) | S5xxiv—V4—S8v | 168.2 (3) |
S7—V3—S7v | 89.8 (2) | S8—V4—S8v | 89.1 (2) |
Symmetry codes: (i) x+1, y, z; (ii) x−1/2, y−1/2, z−1/2; (iii) x−1/2, y+1/2, z−1/2; (iv) x+1, y, z−1; (v) x, −y, z; (vi) x+1/2, y+1/2, z−1/2; (vii) x+1/2, −y−1/2, z−1/2; (viii) x+1/2, y−1/2, z−1/2; (ix) x+1/2, −y+1/2, z−1/2; (x) x−1, y, z; (xi) x−1/2, y−1/2, z+1/2; (xii) x−1/2, −y+1/2, z+1/2; (xiii) x−1/2, −y+1/2, z−1/2; (xiv) x−1/2, −y−1/2, z−1/2; (xv) x−1/2, y+1/2, z+1/2; (xvi) x+1/2, y−1/2, z+1/2; (xvii) x+1/2, −y+1/2, z+1/2; (xviii) x+1/2, y+1/2, z+1/2; (xix) x+1/2, −y−1/2, z+1/2; (xx) x−1, y, z+1; (xxi) x−1/2, −y−1/2, z+1/2; (xxii) x, y, z−1; (xxiii) x, y, z+1; (xxiv) x, −y, z+1; (xxv) x+1, −y, z; (xxvi) x+1, −y, z−1; (xxvii) x−1, −y, z; (xxviii) x−1, −y, z+1; (xxix) x, −y, z−1; (xxx) x, −y−1, z; (xxxi) x, −y+1, z. |
BaS3V | F(000) = 508 |
Mr = 284.5 | Dx = 4.364 Mg m−3 |
Monoclinic, Cm | Synchrotron radiation, λ = 0.70814 Å |
Hall symbol: C -2y | Cell parameters from 1782 reflections |
a = 11.496 (9) Å | θ = 3.5–28.5° |
b = 6.742 (7) Å | µ = 12.17 mm−1 |
c = 5.597 (5) Å | T = 70 K |
β = 90.012 (6)° | Irregular, grey |
V = 433.8 (7) Å3 | 0.05 × 0.03 × 0.02 mm |
Z = 4 |
Dectris-CrysAlisPro-abstract goniometer imported dectris images diffractometer | 769 reflections with I > 3σ(I) |
Radiation source: synchrotron | Rint = 0.025 |
Synchrotron monochromator | θmax = 28.5°, θmin = 3.5° |
Absorption correction: multi-scan (CrysAlis PRO; Agilent, 2014) | h = −14→15 |
Tmin = 0.529, Tmax = 1.000 | k = 0→8 |
1782 measured reflections | l = −5→5 |
770 independent reflections |
Refinement on F | 2 constraints |
R[F > 3σ(F)] = 0.048 | Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.0001F2) |
wR(F) = 0.065 | (Δ/σ)max = 0.035 |
S = 5.44 | Δρmax = 2.26 e Å−3 |
770 reflections | Δρmin = −1.77 e Å−3 |
53 parameters | Absolute structure: 367 of Friedel pairs used in the refinement |
0 restraints | Absolute structure parameter: 0.05 (5) |
x | y | z | Uiso*/Ueq | ||
Ba1 | 0.336053 | 0 | −0.000303 | 0.0131 (4) | |
Ba2 | −0.33852 (10) | 0 | 0.5010 (5) | 0.0120 (4) | |
V1 | −0.0205 (5) | 0 | −0.2417 (14) | 0.0164 (11) | |
V2 | 0.0238 (6) | 0 | 0.2635 (12) | 0.0093 (10) | |
S1 | −0.1730 (15) | 0 | 0.014 (3) | 0.013 (2) | |
S2 | 0.0833 (13) | 0.2459 (8) | 0.000 (3) | 0.0148 (12) | |
S3 | 0.1689 (15) | 0 | 0.506 (3) | 0.0117 (19) | |
S4 | −0.0836 (12) | −0.2427 (7) | 0.495 (3) | 0.0132 (11) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ba1 | 0.0170 (8) | 0.0143 (4) | 0.0079 (9) | 0 | 0.0003 (12) | 0 |
Ba2 | 0.0130 (6) | 0.0145 (5) | 0.0084 (8) | 0 | 0.0016 (11) | 0 |
V1 | 0.0164 (17) | 0.0118 (9) | 0.021 (3) | 0 | −0.003 (3) | 0 |
V2 | 0.0094 (14) | 0.0165 (10) | 0.002 (3) | 0 | −0.003 (2) | 0 |
S1 | 0.015 (5) | 0.0205 (18) | 0.005 (4) | 0 | 0.000 (4) | 0 |
S2 | 0.021 (3) | 0.0151 (12) | 0.008 (2) | 0.0047 (16) | 0.002 (3) | 0.003 (2) |
S3 | 0.016 (4) | 0.0109 (15) | 0.008 (3) | 0 | 0.002 (3) | 0 |
S4 | 0.0136 (18) | 0.0124 (11) | 0.014 (2) | −0.0067 (16) | 0.002 (3) | 0.0021 (18) |
Ba1—S1i | 3.374 (7) | V1—S3v | 2.60 (2) |
Ba1—S1ii | 3.374 (7) | V1—S4v | 2.318 (14) |
Ba1—S2 | 3.346 (14) | V1—S4xvi | 2.318 (14) |
Ba1—S2i | 3.319 (14) | V2—S1 | 2.658 (19) |
Ba1—S2iii | 3.346 (14) | V2—S2 | 2.321 (14) |
Ba1—S2iv | 3.319 (14) | V2—S2iii | 2.321 (14) |
Ba1—S3v | 3.364 (19) | V2—S3 | 2.15 (2) |
Ba1—S3 | 3.425 (19) | V2—S4 | 2.426 (14) |
Ba1—S4vi | 3.440 (17) | V2—S4iii | 2.426 (14) |
Ba1—S4ii | 3.399 (16) | S1—S2 | 3.38 (2) |
Ba1—S4vii | 3.440 (17) | S1—S2x | 3.28 (2) |
Ba1—S4viii | 3.399 (16) | S1—S2iii | 3.38 (2) |
Ba2—S1 | 3.323 (18) | S1—S2xii | 3.28 (2) |
Ba2—S1ix | 3.446 (18) | S1—S4v | 3.49 (2) |
Ba2—S2x | 3.405 (17) | S1—S4 | 3.31 (2) |
Ba2—S2xi | 3.399 (17) | S1—S4xvi | 3.49 (2) |
Ba2—S2xii | 3.405 (17) | S1—S4iii | 3.31 (2) |
Ba2—S2xiii | 3.399 (17) | S2—S2iii | 3.316 (10) |
Ba2—S3x | 3.372 (7) | S2—S2xvii | 3.426 (10) |
Ba2—S3xiv | 3.372 (7) | S2—S3v | 3.37 (2) |
Ba2—S4 | 3.357 (13) | S2—S3 | 3.43 (2) |
Ba2—S4xiv | 3.308 (13) | S2—S4xvi | 3.42 (2) |
Ba2—S4iii | 3.357 (13) | S2—S4iii | 3.37 (2) |
Ba2—S4xv | 3.308 (13) | S3—S4 | 3.33 (2) |
V1—V2v | 2.816 (12) | S3—S4ii | 3.33 (2) |
V1—V2 | 2.873 (12) | S3—S4iii | 3.33 (2) |
V1—S1 | 2.264 (19) | S3—S4viii | 3.33 (2) |
V1—S2 | 2.451 (14) | S4—S4xviii | 3.469 (10) |
V1—S2iii | 2.451 (14) | S4—S4iii | 3.273 (9) |
V2v—V1—V2 | 159.3 (3) | V1—V2—V1ix | 159.3 (3) |
S1—V1—S2 | 91.6 (6) | S1—V2—S2 | 85.3 (5) |
S1—V1—S2iii | 91.6 (6) | S1—V2—S2iii | 85.3 (5) |
S1—V1—S3v | 173.7 (7) | S1—V2—S3 | 172.5 (7) |
S1—V1—S4v | 99.2 (5) | S1—V2—S4 | 81.2 (5) |
S1—V1—S4xvi | 99.2 (5) | S1—V2—S4iii | 81.2 (5) |
S2—V1—S2iii | 85.1 (5) | S2—V2—S2iii | 91.2 (5) |
S2—V1—S3v | 83.8 (5) | S2—V2—S3 | 99.9 (6) |
S2—V1—S4v | 168.8 (6) | S2—V2—S4 | 166.2 (6) |
S2—V1—S4xvi | 91.5 (4) | S2—V2—S4iii | 90.4 (4) |
S2iii—V1—S3v | 83.8 (5) | S2iii—V2—S3 | 99.9 (6) |
S2iii—V1—S4v | 91.5 (4) | S2iii—V2—S4 | 90.4 (4) |
S2iii—V1—S4xvi | 168.8 (6) | S2iii—V2—S4iii | 166.2 (6) |
S3v—V1—S4v | 85.2 (5) | S3—V2—S4 | 93.3 (6) |
S3v—V1—S4xvi | 85.2 (5) | S3—V2—S4iii | 93.3 (6) |
S4v—V1—S4xvi | 89.8 (5) | S4—V2—S4iii | 84.8 (4) |
Symmetry codes: (i) x+1/2, y−1/2, z; (ii) x+1/2, y+1/2, z; (iii) x, −y, z; (iv) x+1/2, −y+1/2, z; (v) x, y, z−1; (vi) x+1/2, y+1/2, z−1; (vii) x+1/2, −y−1/2, z−1; (viii) x+1/2, −y−1/2, z; (ix) x, y, z+1; (x) x−1/2, y−1/2, z; (xi) x−1/2, y−1/2, z+1; (xii) x−1/2, −y+1/2, z; (xiii) x−1/2, −y+1/2, z+1; (xiv) x−1/2, y+1/2, z; (xv) x−1/2, −y−1/2, z; (xvi) x, −y, z−1; (xvii) x, −y+1, z; (xviii) x, −y−1, z. |
BaS3V | F(000) = 508 |
Mr = 284.5 | Dx = 4.354 Mg m−3 |
Monoclinic, Cm | Synchrotron radiation, λ = 0.70000 Å |
Hall symbol: C -2y | Cell parameters from 3199 reflections |
a = 11.485 (7) Å | θ = 3.5–31.8° |
b = 6.751 (5) Å | µ = 11.79 mm−1 |
c = 5.597 (3) Å | T = 100 K |
β = 90.011 (5)° | Irregular, grey |
V = 434.0 (5) Å3 | 0.05 × 0.03 × 0.02 mm |
Z = 4 |
Mar345 image plate diffractometer | 1934 reflections with I > 3σ(I) |
Radiation source: synchrotron | Rint = 0.031 |
Absorption correction: multi-scan (CrysAlis PRO; Agilent, 2014) | θmax = 31.8°, θmin = 3.5° |
Tmin = 0.627, Tmax = 1.000 | h = −17→17 |
3199 measured reflections | k = −9→9 |
1935 independent reflections | l = −8→8 |
Refinement on F | 0 constraints |
R[F > 3σ(F)] = 0.032 | Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.0001F2) |
wR(F) = 0.045 | (Δ/σ)max = 0.048 |
S = 3.27 | Δρmax = 1.39 e Å−3 |
1935 reflections | Δρmin = −1.76 e Å−3 |
59 parameters | Absolute structure: 806 of Friedel pairs used in the refinement |
0 restraints | Absolute structure parameter: 0.05 (4) |
x | y | z | Uiso*/Ueq | ||
Ba1 | −0.3351 (3) | 0 | 0.4995 (9) | 0.0094 (9) | |
Ba2 | 0.338683 | 0 | 0 | 0.0088 (9) | |
V1 | −0.0225 (10) | 0 | −0.2424 (16) | 0.007 (2) | |
V2 | 0.0211 (10) | 0 | 0.2593 (15) | 0.011 (2) | |
S1 | −0.173 (2) | 0 | 0.015 (3) | 0.006 (3) | |
S2 | 0.0785 (19) | 0.2431 (19) | 0.000 (2) | 0.009 (2) | |
S3 | 0.167 (2) | 0 | 0.512 (2) | 0.006 (3) | |
S4 | −0.0861 (18) | −0.2462 (18) | 0.493 (2) | 0.007 (2) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ba1 | 0.0116 (16) | 0.0096 (19) | 0.0070 (9) | 0 | −0.0016 (10) | 0 |
Ba2 | 0.0113 (18) | 0.007 (2) | 0.0079 (9) | 0 | −0.0034 (11) | 0 |
V1 | 0.004 (3) | 0.011 (5) | 0.007 (2) | 0 | −0.001 (3) | 0 |
V2 | 0.015 (4) | 0.009 (5) | 0.010 (2) | 0 | 0.000 (3) | 0 |
S1 | 0.005 (5) | 0.006 (6) | 0.006 (4) | 0 | 0.0016 (16) | 0 |
S2 | 0.012 (5) | 0.010 (4) | 0.005 (2) | −0.002 (3) | −0.002 (3) | −0.001 (3) |
S3 | 0.008 (6) | 0.004 (6) | 0.005 (4) | 0 | −0.004 (2) | 0 |
S4 | 0.006 (4) | 0.004 (5) | 0.012 (3) | −0.001 (2) | −0.002 (3) | −0.002 (2) |
Ba1—S1 | 3.291 (19) | V1—S2vii | 2.425 (17) |
Ba1—S1i | 3.429 (19) | V1—S3xii | 2.58 (2) |
Ba1—S2ii | 3.437 (14) | V1—S4xii | 2.343 (15) |
Ba1—S2iii | 3.440 (14) | V1—S4xvi | 2.343 (15) |
Ba1—S2iv | 3.437 (14) | V2—S1 | 2.62 (2) |
Ba1—S2v | 3.440 (14) | V2—S2 | 2.288 (15) |
Ba1—S3ii | 3.3763 (6) | V2—S2vii | 2.288 (15) |
Ba1—S3vi | 3.3763 (6) | V2—S3 | 2.19 (2) |
Ba1—S4 | 3.308 (19) | V2—S4 | 2.447 (17) |
Ba1—S4vi | 3.354 (19) | V2—S4vii | 2.447 (17) |
Ba1—S4vii | 3.308 (19) | S1—S2 | 3.33 (3) |
Ba1—S4viii | 3.354 (19) | S1—S2ii | 3.34 (3) |
Ba2—S1ix | 3.3792 (12) | S1—S2vii | 3.33 (3) |
Ba2—S1x | 3.3792 (12) | S1—S2iv | 3.34 (3) |
Ba2—S2 | 3.41 (2) | S1—S4 | 3.31 (2) |
Ba2—S2ix | 3.26 (2) | S1—S4vii | 3.31 (2) |
Ba2—S2vii | 3.41 (2) | S2—S2vii | 3.282 (19) |
Ba2—S2xi | 3.26 (2) | S2—S2xvii | 3.469 (19) |
Ba2—S3xii | 3.370 (18) | S2—S3xii | 3.345 (19) |
Ba2—S3 | 3.478 (18) | S2—S3 | 3.454 (19) |
Ba2—S4xiii | 3.426 (13) | S2—S4xvi | 3.41 (2) |
Ba2—S4x | 3.361 (13) | S2—S4vii | 3.35 (2) |
Ba2—S4xiv | 3.426 (13) | S3—S4 | 3.35 (3) |
Ba2—S4xv | 3.361 (13) | S3—S4x | 3.32 (3) |
V1—V2xii | 2.834 (12) | S3—S4vii | 3.35 (3) |
V1—V2 | 2.852 (12) | S3—S4xv | 3.32 (3) |
V1—S1 | 2.25 (2) | S4—S4xviii | 3.427 (17) |
V1—S2 | 2.425 (17) | S4—S4vii | 3.324 (17) |
V2xii—V1—V2 | 159.7 (5) | V1—V2—V1i | 159.7 (5) |
S1—V1—S2 | 90.6 (6) | S1—V2—S2 | 85.1 (6) |
S1—V1—S2vii | 90.6 (6) | S1—V2—S2vii | 85.1 (6) |
S1—V1—S3xii | 172.6 (8) | S1—V2—S3 | 171.4 (8) |
S1—V1—S4xii | 99.5 (7) | S1—V2—S4 | 81.4 (6) |
S1—V1—S4xvi | 99.5 (7) | S1—V2—S4vii | 81.4 (6) |
S2—V1—S2vii | 85.2 (6) | S2—V2—S2vii | 91.6 (6) |
S2—V1—S3xii | 83.9 (6) | S2—V2—S3 | 100.9 (7) |
S2—V1—S4xii | 169.4 (8) | S2—V2—S4 | 166.2 (9) |
S2—V1—S4xvi | 91.3 (5) | S2—V2—S4vii | 89.8 (5) |
S2vii—V1—S3xii | 83.9 (6) | S2vii—V2—S3 | 100.9 (7) |
S2vii—V1—S4xii | 91.3 (5) | S2vii—V2—S4 | 89.8 (5) |
S2vii—V1—S4xvi | 169.4 (8) | S2vii—V2—S4vii | 166.2 (9) |
S3xii—V1—S4xii | 85.7 (6) | S3—V2—S4 | 92.3 (6) |
S3xii—V1—S4xvi | 85.7 (6) | S3—V2—S4vii | 92.3 (6) |
S4xii—V1—S4xvi | 90.4 (6) | S4—V2—S4vii | 85.6 (6) |
Symmetry codes: (i) x, y, z+1; (ii) x−1/2, y−1/2, z; (iii) x−1/2, y−1/2, z+1; (iv) x−1/2, −y+1/2, z; (v) x−1/2, −y+1/2, z+1; (vi) x−1/2, y+1/2, z; (vii) x, −y, z; (viii) x−1/2, −y−1/2, z; (ix) x+1/2, y−1/2, z; (x) x+1/2, y+1/2, z; (xi) x+1/2, −y+1/2, z; (xii) x, y, z−1; (xiii) x+1/2, y+1/2, z−1; (xiv) x+1/2, −y−1/2, z−1; (xv) x+1/2, −y−1/2, z; (xvi) x, −y, z−1; (xvii) x, −y+1, z; (xviii) x, −y−1, z. |
BaVS3 | F(000) = 508 |
Mr = 284.5 | Dx = 4.336 Mg m−3 |
Monoclinic, Cm | Synchrotron radiation, λ = 0.70814 Å |
Hall symbol: C -2y | Cell parameters from 1319 reflections |
a = 11.5839 (7) Å | θ = 3.5–28.7° |
b = 6.7016 (5) Å | µ = 12.12 mm−1 |
c = 5.5956 (3) Å | T = 150 K |
β = 90° | Irregular, grey |
V = 434.39 (5) Å3 | 0.05 × 0.03 × 0.02 mm |
Z = 4 |
Dectris-CrysAlisPro-abstract goniometer imported dectris images diffractometer | 1409 reflections with I > 3σ(I) |
Radiation source: synchrotron | Rint = 0.023 |
Synchrotron monochromator | θmax = 28.7°, θmin = 3.5° |
Absorption correction: multi-scan (CrysAlis PRO; Agilent, 2014) | h = −14→14 |
Tmin = 0.658, Tmax = 1.000 | k = −8→8 |
3834 measured reflections | l = −5→5 |
1409 independent reflections |
Refinement on F | 28 constraints |
R[F > 3σ(F)] = 0.046 | Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.0001F2) |
wR(F) = 0.072 | (Δ/σ)max = 0.018 |
S = 4.83 | Δρmax = 2.16 e Å−3 |
1409 reflections | Δρmin = −1.62 e Å−3 |
30 parameters | Absolute structure: 653 of Friedel pairs used in the refinement |
0 restraints | Absolute structure parameter: 0.02 (4) |
Refinement. Structure is considered as a commensurate composite with Ccm21 space group for the BaS3 matrix and C2/m space group for the V-chain. The corresponding constrains are applied for the corresponding atomic sides. |
x | y | z | Uiso*/Ueq | ||
Ba1a | −0.33666 (4) | 0 | 0.507918 | 0.0127 (2) | |
Ba1b | 0.33666 (4) | 0 | 0.007918 | 0.0127 (2) | |
V1a | 0.02090 (11) | 0 | −0.2505 (3) | 0.0131 (4) | |
V1b | −0.02090 (11) | 0 | 0.2505 (3) | 0.0131 (4) | |
S1a | −0.16932 (16) | 0 | −0.0029 (7) | 0.0126 (9) | |
S2a | 0.08307 (13) | 0.24518 (15) | 0.0226 (6) | 0.0102 (7) | |
S1b | 0.16932 (16) | 0 | 0.4971 (7) | 0.0126 (9) | |
S2b | −0.08307 (13) | −0.24518 (15) | 0.5226 (6) | 0.0102 (7) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ba1a | 0.0150 (4) | 0.0142 (3) | 0.0091 (5) | 0 | −0.0005 (3) | 0 |
Ba1b | 0.0150 (4) | 0.0142 (3) | 0.0091 (5) | 0 | −0.0005 (3) | 0 |
V1a | 0.0137 (7) | 0.0180 (6) | 0.0074 (9) | 0 | 0.0006 (5) | 0 |
V1b | 0.0137 (7) | 0.0180 (6) | 0.0074 (9) | 0 | 0.0006 (5) | 0 |
S1a | 0.0109 (12) | 0.0168 (13) | 0.010 (2) | 0 | 0.0001 (11) | 0 |
S2a | 0.0158 (10) | 0.0140 (10) | 0.0010 (15) | −0.0029 (5) | −0.0013 (10) | 0.0000 (5) |
S1b | 0.0109 (12) | 0.0168 (13) | 0.010 (2) | 0 | 0.0001 (11) | 0 |
S2b | 0.0158 (10) | 0.0140 (10) | 0.0010 (15) | −0.0029 (5) | −0.0013 (10) | 0.0000 (5) |
Ba1a—S1a | 3.454 (3) | V1a—S2avii | 2.356 (3) |
Ba1a—S1ai | 3.354 (3) | V1a—S1bxii | 2.225 (3) |
Ba1a—S2aii | 3.340 (3) | V1a—S2bxii | 2.401 (2) |
Ba1a—S2aiii | 3.475 (3) | V1a—S2bxvi | 2.401 (2) |
Ba1a—S2aiv | 3.340 (3) | V1b—S1a | 2.228 (3) |
Ba1a—S2av | 3.475 (3) | V1b—S2a | 2.403 (2) |
Ba1a—S1bii | 3.3521 (5) | V1b—S2avii | 2.403 (2) |
Ba1a—S1bvi | 3.3521 (5) | V1b—S1b | 2.600 (3) |
Ba1a—S2b | 3.3669 (15) | V1b—S2b | 2.353 (3) |
Ba1a—S2bvi | 3.3272 (15) | V1b—S2bvii | 2.353 (3) |
Ba1a—S2bvii | 3.3669 (15) | S1a—S2a | 3.357 (2) |
Ba1a—S2bviii | 3.3272 (15) | S1a—S2aii | 3.341 (2) |
Ba1b—S1aix | 3.3521 (5) | S1a—S2avii | 3.357 (2) |
Ba1b—S1ax | 3.3521 (5) | S1a—S2aiv | 3.341 (2) |
Ba1b—S2a | 3.3669 (15) | S1a—S2bxii | 3.278 (4) |
Ba1b—S2aix | 3.3272 (15) | S1a—S2bxvi | 3.278 (4) |
Ba1b—S2avii | 3.3669 (15) | S2a—S2avii | 3.2862 (15) |
Ba1b—S2axi | 3.3272 (15) | S2a—S2axvii | 3.4154 (15) |
Ba1b—S1bxii | 3.454 (3) | S2a—S1b | 3.278 (4) |
Ba1b—S1b | 3.354 (3) | S2a—S2bxvi | 3.396 (4) |
Ba1b—S2bxiii | 3.340 (3) | S2a—S2bvii | 3.396 (4) |
Ba1b—S2bx | 3.475 (3) | S1b—S2b | 3.357 (2) |
Ba1b—S2bxiv | 3.340 (3) | S1b—S2bx | 3.341 (2) |
Ba1b—S2bxv | 3.475 (3) | S1b—S2bvii | 3.357 (2) |
V1a—V1bxii | 2.834 (2) | S1b—S2bxv | 3.341 (2) |
V1a—V1b | 2.845 (2) | S2b—S2bxviii | 3.4154 (15) |
V1a—S1a | 2.603 (3) | S2b—S2bvii | 3.2862 (15) |
V1a—S2a | 2.356 (3) | ||
V1bxii—V1a—V1b | 160.36 (6) | V1a—V1b—V1ai | 160.36 (6) |
S1a—V1a—S2a | 85.04 (9) | S1a—V1b—S2a | 92.81 (10) |
S1a—V1a—S2avii | 85.04 (9) | S1a—V1b—S2avii | 92.81 (10) |
S1a—V1a—S1bxii | 172.76 (13) | S1a—V1b—S1b | 172.55 (13) |
S1a—V1a—S2bxii | 81.77 (9) | S1a—V1b—S2b | 100.11 (9) |
S1a—V1a—S2bxvi | 81.77 (9) | S1a—V1b—S2bvii | 100.11 (9) |
S2a—V1a—S2avii | 88.42 (9) | S2a—V1b—S2avii | 86.26 (8) |
S2a—V1a—S1bxii | 100.11 (9) | S2a—V1b—S1b | 81.78 (9) |
S2a—V1a—S2bxii | 166.80 (10) | S2a—V1b—S2b | 166.93 (10) |
S2a—V1a—S2bxvi | 91.09 (8) | S2a—V1b—S2bvii | 91.11 (8) |
S2avii—V1a—S1bxii | 100.11 (9) | S2avii—V1b—S1b | 81.78 (9) |
S2avii—V1a—S2bxii | 91.09 (8) | S2avii—V1b—S2b | 91.11 (8) |
S2avii—V1a—S2bxvi | 166.80 (10) | S2avii—V1b—S2bvii | 166.93 (10) |
S1bxii—V1a—S2bxii | 92.97 (10) | S1b—V1b—S2b | 85.17 (9) |
S1bxii—V1a—S2bxvi | 92.97 (10) | S1b—V1b—S2bvii | 85.17 (9) |
S2bxii—V1a—S2bxvi | 86.39 (8) | S2b—V1b—S2bvii | 88.58 (10) |
Symmetry codes: (i) x, y, z+1; (ii) x−1/2, y−1/2, z; (iii) x−1/2, y−1/2, z+1; (iv) x−1/2, −y+1/2, z; (v) x−1/2, −y+1/2, z+1; (vi) x−1/2, y+1/2, z; (vii) x, −y, z; (viii) x−1/2, −y−1/2, z; (ix) x+1/2, y−1/2, z; (x) x+1/2, y+1/2, z; (xi) x+1/2, −y+1/2, z; (xii) x, y, z−1; (xiii) x+1/2, y+1/2, z−1; (xiv) x+1/2, −y−1/2, z−1; (xv) x+1/2, −y−1/2, z; (xvi) x, −y, z−1; (xvii) x, −y+1, z; (xviii) x, −y−1, z. |
BaS3V | F(000) = 508 |
Mr = 284.5 | Dx = 4.327 Mg m−3 |
Monoclinic, Cm | Synchrotron radiation, λ = 0.693 Å |
Hall symbol: C -2y | Cell parameters from 1653 reflections |
a = 11.5729 (7) Å | θ = 3.5–28.7° |
b = 6.7116 (5) Å | µ = 12.09 mm−1 |
c = 5.6015 (3) Å | T = 200 K |
β = 90° | Irregular, grey |
V = 435.08 (5) Å3 | 0.05 × 0.03 × 0.02 mm |
Z = 4 |
Dectris-CrysAlisPro-abstract goniometer imported dectris images diffractometer | 2191 reflections with I > 3σ(I) |
Radiation source: synchrotron | Rint = 0.021 |
Synchrotron monochromator | θmax = 32.0°, θmin = 3.4° |
Absorption correction: multi-scan (CrysAlis PRO; Agilent, 2014) | h = −17→16 |
Tmin = 0.595, Tmax = 1.000 | k = −9→9 |
3593 measured reflections | l = −8→8 |
2206 independent reflections |
Refinement on F | Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.0001F2) |
R[F > 3σ(F)] = 0.021 | (Δ/σ)max = 0.020 |
wR(F) = 0.026 | Δρmax = 0.62 e Å−3 |
S = 1.15 | Δρmin = −0.80 e Å−3 |
2206 reflections | Extinction correction: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) |
31 parameters | Extinction coefficient: 510 (40) |
0 restraints | Absolute structure: 974 of Friedel pairs used in the refinement |
28 constraints | Absolute structure parameter: 0.17 (3) |
Refinement. Structure is considered as a commensurate composite with Ccm21 space group for the BaS3 matrix and C2/m space group for the V-chain. The corresponding constrains are applied for the corresponding atomic sides. |
x | y | z | Uiso*/Ueq | ||
Ba1a | −0.33533 (5) | 0 | 0.504191 | 0.01417 (15) | |
Ba1b | 0.33533 (5) | 0 | 0.004191 | 0.01417 (15) | |
V1a | 0.01585 (9) | 0 | −0.2520 (3) | 0.0211 (3) | |
V1b | −0.01585 (9) | 0 | 0.2520 (3) | 0.0211 (3) | |
S1a | −0.16705 (13) | 0 | −0.0068 (6) | 0.0123 (10) | |
S2a | 0.08293 (11) | 0.24686 (16) | 0.0088 (10) | 0.0133 (7) | |
S1b | 0.16705 (13) | 0 | 0.4932 (6) | 0.0123 (10) | |
S2b | −0.08293 (11) | −0.24686 (16) | 0.5088 (10) | 0.0133 (7) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ba1a | 0.0150 (3) | 0.0148 (3) | 0.01268 (10) | 0 | 0.0002 (3) | 0 |
Ba1b | 0.0150 (3) | 0.0148 (3) | 0.01268 (10) | 0 | 0.0002 (3) | 0 |
V1a | 0.0186 (6) | 0.0335 (8) | 0.01127 (19) | 0 | 0.0023 (5) | 0 |
V1b | 0.0186 (6) | 0.0335 (8) | 0.01127 (19) | 0 | 0.0023 (5) | 0 |
S1a | 0.0141 (18) | 0.0102 (18) | 0.0125 (14) | 0 | 0.0004 (15) | 0 |
S2a | 0.0180 (16) | 0.0097 (14) | 0.0122 (8) | −0.0020 (8) | −0.0008 (13) | 0.0006 (6) |
S1b | 0.0141 (18) | 0.0102 (18) | 0.0125 (14) | 0 | 0.0004 (15) | 0 |
S2b | 0.0180 (16) | 0.0097 (14) | 0.0122 (8) | −0.0020 (8) | −0.0008 (13) | 0.0006 (6) |
Ba1a—S1a | 3.462 (3) | V1a—S1bxii | 2.258 (3) |
Ba1a—S1ai | 3.361 (3) | V1a—S2bxii | 2.418 (3) |
Ba1a—S2aii | 3.388 (5) | V1a—S2bxvi | 2.418 (3) |
Ba1a—S2aiii | 3.431 (5) | V1b—S1a | 2.272 (3) |
Ba1a—S2aiv | 3.388 (5) | V1b—S2a | 2.430 (3) |
Ba1a—S2av | 3.431 (5) | V1b—S2avii | 2.430 (3) |
Ba1a—S1bii | 3.3565 (5) | V1b—S1b | 2.511 (3) |
Ba1a—S1bvi | 3.3565 (5) | V1b—S2b | 2.328 (4) |
Ba1a—S2b | 3.3582 (14) | V1b—S2bvii | 2.328 (4) |
Ba1a—S2bvi | 3.3314 (14) | S1a—S2a | 3.3350 (18) |
Ba1a—S2bvii | 3.3582 (14) | S1a—S2aii | 3.3566 (18) |
Ba1a—S2bviii | 3.3314 (14) | S1a—S2avii | 3.3350 (18) |
Ba1b—S1aix | 3.3565 (5) | S1a—S2aiv | 3.3566 (18) |
Ba1b—S1ax | 3.3565 (5) | S1a—S2bxii | 3.325 (5) |
Ba1b—S2a | 3.3582 (14) | S1a—S2b | 3.469 (5) |
Ba1b—S2aix | 3.3314 (14) | S1a—S2bxvi | 3.325 (5) |
Ba1b—S2avii | 3.3582 (14) | S1a—S2bvii | 3.469 (5) |
Ba1b—S2axi | 3.3314 (14) | S2a—S2avii | 3.3137 (16) |
Ba1b—S1bxii | 3.462 (3) | S2a—S2axvii | 3.3979 (16) |
Ba1b—S1b | 3.361 (3) | S2a—S1bxii | 3.469 (5) |
Ba1b—S2bxiii | 3.388 (5) | S2a—S1b | 3.325 (5) |
Ba1b—S2bx | 3.431 (5) | S2a—S2bxvi | 3.395 (6) |
Ba1b—S2bxiv | 3.388 (5) | S2a—S2bvii | 3.395 (6) |
Ba1b—S2bxv | 3.431 (5) | S1b—S2b | 3.3350 (18) |
V1a—V1bxii | 2.803 (2) | S1b—S2bx | 3.3566 (18) |
V1a—V1b | 2.847 (2) | S1b—S2bvii | 3.3350 (18) |
V1a—S1a | 2.523 (3) | S1b—S2bxv | 3.3566 (18) |
V1a—S2a | 2.341 (4) | S2b—S2bxviii | 3.3979 (16) |
V1a—S2avii | 2.341 (4) | S2b—S2bvii | 3.3137 (16) |
V1bxii—V1a—V1b | 165.08 (5) | V1a—V1b—V1ai | 165.08 (5) |
S1a—V1a—S2a | 86.47 (10) | S1a—V1b—S2a | 90.27 (11) |
S1a—V1a—S2avii | 86.47 (10) | S1a—V1b—S2avii | 90.27 (11) |
S1a—V1a—S1bxii | 173.78 (12) | S1a—V1b—S1b | 172.92 (12) |
S1a—V1a—S2bxii | 84.55 (10) | S1a—V1b—S2b | 97.90 (10) |
S1a—V1a—S2bxvi | 84.55 (10) | S1a—V1b—S2bvii | 97.90 (10) |
S2a—V1a—S2avii | 90.08 (13) | S2a—V1b—S2avii | 85.96 (11) |
S2a—V1a—S1bxii | 97.90 (10) | S2a—V1b—S1b | 84.55 (10) |
S2a—V1a—S2bxii | 170.87 (11) | S2a—V1b—S2b | 171.31 (10) |
S2a—V1a—S2bxvi | 91.01 (11) | S2a—V1b—S2bvii | 91.03 (11) |
S2avii—V1a—S1bxii | 97.90 (10) | S2avii—V1b—S1b | 84.55 (10) |
S2avii—V1a—S2bxii | 91.01 (11) | S2avii—V1b—S2b | 91.03 (11) |
S2avii—V1a—S2bxvi | 170.87 (11) | S2avii—V1b—S2bvii | 171.31 (10) |
S1bxii—V1a—S2bxii | 90.93 (11) | S1b—V1b—S2b | 87.05 (10) |
S1bxii—V1a—S2bxvi | 90.93 (11) | S1b—V1b—S2bvii | 87.05 (10) |
S2bxii—V1a—S2bxvi | 86.51 (11) | S2b—V1b—S2bvii | 90.76 (13) |
Symmetry codes: (i) x, y, z+1; (ii) x−1/2, y−1/2, z; (iii) x−1/2, y−1/2, z+1; (iv) x−1/2, −y+1/2, z; (v) x−1/2, −y+1/2, z+1; (vi) x−1/2, y+1/2, z; (vii) x, −y, z; (viii) x−1/2, −y−1/2, z; (ix) x+1/2, y−1/2, z; (x) x+1/2, y+1/2, z; (xi) x+1/2, −y+1/2, z; (xii) x, y, z−1; (xiii) x+1/2, y+1/2, z−1; (xiv) x+1/2, −y−1/2, z−1; (xv) x+1/2, −y−1/2, z; (xvi) x, −y, z−1; (xvii) x, −y+1, z; (xviii) x, −y−1, z. |
BaVS3 | F(000) = 508 |
Mr = 284.5 | Dx = 4.336 Mg m−3 |
Monoclinic, Cm | Synchrotron radiation, λ = 0.70814 Å |
Hall symbol: C -2y | Cell parameters from 1812 reflections |
a = 11.593 (7) Å | θ = 3.5–28.6° |
b = 6.708 (5) Å | µ = 12.12 mm−1 |
c = 5.604 (3) Å | T = 220 K |
β = 90° | Irregular, grey |
V = 435.8 (5) Å3 | 0.05 × 0.03 × 0.02 mm |
Z = 4 |
Dectris-CrysAlisPro-abstract goniometer imported dectris images diffractometer | 1464 reflections with I > 3σ(I) |
Radiation source: synchrotron | Rint = 0.014 |
Synchrotron monochromator | θmax = 28.6°, θmin = 3.5° |
Absorption correction: multi-scan (CrysAlis PRO; Agilent, 2014) | h = −15→15 |
Tmin = 0.606, Tmax = 1.000 | k = −8→8 |
3944 measured reflections | l = −5→5 |
1464 independent reflections |
Refinement on F | Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.0001F2) |
R[F > 3σ(F)] = 0.019 | (Δ/σ)max = 0.045 |
wR(F) = 0.040 | Δρmax = 0.96 e Å−3 |
S = 2.83 | Δρmin = −0.72 e Å−3 |
1464 reflections | Extinction correction: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) |
32 parameters | Extinction coefficient: 580 (40) |
0 restraints | Absolute structure: 668 of Friedel pairs used in the refinement |
27 constraints | Absolute structure parameter: 0.28 (2) |
Refinement. Structure is considered as a commensurate composite with Ccm21 space group for the BaS3 matrix and C2/m space group for the V-chain. The corresponding constrains are applied for the corresponding atomic sides. |
x | y | z | Uiso*/Ueq | ||
Ba1a | −0.33471 (3) | 0 | 0.5046 (4) | 0.01489 (16) | |
Ba1b | 0.33471 (3) | 0 | 0.0046 (4) | 0.01489 (16) | |
V1a | 0.01545 (6) | 0 | −0.25311 (9) | 0.0213 (2) | |
V1b | −0.01545 (6) | 0 | 0.25311 (9) | 0.0213 (2) | |
S1a | −0.16657 (9) | 0 | 0.0040 (15) | 0.0162 (6) | |
S2a | 0.08293 (7) | 0.24697 (8) | 0.0193 (13) | 0.0114 (5) | |
S1b | 0.16657 (9) | 0 | 0.5040 (15) | 0.0162 (6) | |
S2b | −0.08293 (7) | −0.24697 (8) | 0.5193 (13) | 0.0114 (5) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ba1a | 0.0146 (3) | 0.0141 (3) | 0.0160 (3) | 0 | −0.0008 (2) | 0 |
Ba1b | 0.0146 (3) | 0.0141 (3) | 0.0160 (3) | 0 | −0.0008 (2) | 0 |
V1a | 0.0212 (4) | 0.0301 (5) | 0.0125 (4) | 0 | 0.0011 (4) | 0 |
V1b | 0.0212 (4) | 0.0301 (5) | 0.0125 (4) | 0 | 0.0011 (4) | 0 |
S1a | 0.0107 (9) | 0.0153 (9) | 0.0226 (13) | 0 | −0.0003 (9) | 0 |
S2a | 0.0142 (8) | 0.0110 (7) | 0.0089 (10) | −0.0017 (3) | −0.0003 (9) | 0.0000 (3) |
S1b | 0.0107 (9) | 0.0153 (9) | 0.0226 (13) | 0 | −0.0003 (9) | 0 |
S2b | 0.0142 (8) | 0.0110 (7) | 0.0089 (10) | −0.0017 (3) | −0.0003 (9) | 0.0000 (3) |
Ba1a—S1a | 3.416 (8) | V1a—S1bxii | 2.218 (6) |
Ba1a—S1ai | 3.411 (8) | V1a—S2bxii | 2.382 (5) |
Ba1a—S2aii | 3.345 (7) | V1a—S2bxvi | 2.382 (5) |
Ba1a—S2aiii | 3.480 (7) | V1b—S1a | 2.240 (6) |
Ba1a—S2aiv | 3.345 (7) | V1b—S2a | 2.400 (5) |
Ba1a—S2av | 3.480 (7) | V1b—S2avii | 2.400 (5) |
Ba1a—S1bii | 3.354 (5) | V1b—S1b | 2.536 (5) |
Ba1a—S1bvi | 3.354 (5) | V1b—S2b | 2.363 (5) |
Ba1a—S2b | 3.357 (3) | V1b—S2bvii | 2.363 (5) |
Ba1a—S2bvi | 3.342 (3) | S1a—S2a | 3.334 (3) |
Ba1a—S2bvii | 3.357 (3) | S1a—S2aii | 3.365 (3) |
Ba1a—S2bviii | 3.342 (3) | S1a—S2avii | 3.334 (3) |
Ba1b—S1aix | 3.354 (5) | S1a—S2aiv | 3.365 (3) |
Ba1b—S1ax | 3.354 (5) | S1a—S2bxii | 3.326 (10) |
Ba1b—S2a | 3.357 (3) | S1a—S2b | 3.468 (10) |
Ba1b—S2aix | 3.342 (3) | S1a—S2bxvi | 3.326 (10) |
Ba1b—S2avii | 3.357 (3) | S1a—S2bvii | 3.468 (10) |
Ba1b—S2axi | 3.342 (3) | S2a—S2avii | 3.313 (5) |
Ba1b—S1bxii | 3.416 (8) | S2a—S2axvii | 3.395 (5) |
Ba1b—S1b | 3.411 (8) | S2a—S1bxii | 3.468 (10) |
Ba1b—S2bxiii | 3.345 (7) | S2a—S1b | 3.326 (10) |
Ba1b—S2bx | 3.480 (7) | S2a—S2bxvi | 3.398 (9) |
Ba1b—S2bxiv | 3.345 (7) | S2a—S2bvii | 3.398 (9) |
Ba1b—S2bxv | 3.480 (7) | S1b—S2b | 3.334 (3) |
V1a—V1bxii | 2.790 (3) | S1b—S2bx | 3.365 (3) |
V1a—V1b | 2.859 (3) | S1b—S2bvii | 3.334 (3) |
V1a—S1a | 2.555 (5) | S1b—S2bxv | 3.365 (3) |
V1a—S2a | 2.385 (5) | S2b—S2bxviii | 3.395 (5) |
V1a—S2avii | 2.385 (5) | S2b—S2bvii | 3.313 (5) |
V1bxii—V1a—V1b | 165.43 (4) | V1a—V1b—V1ai | 165.43 (4) |
S1a—V1a—S2a | 84.83 (15) | S1a—V1b—S2a | 91.80 (17) |
S1a—V1a—S2avii | 84.83 (15) | S1a—V1b—S2avii | 91.80 (17) |
S1a—V1a—S1bxii | 176.5 (2) | S1a—V1b—S1b | 175.1 (2) |
S1a—V1a—S2bxii | 84.64 (16) | S1a—V1b—S2b | 97.73 (16) |
S1a—V1a—S2bxvi | 84.64 (16) | S1a—V1b—S2bvii | 97.73 (16) |
S2a—V1a—S2avii | 88.00 (17) | S2a—V1b—S2avii | 87.29 (14) |
S2a—V1a—S1bxii | 97.68 (16) | S2a—V1b—S1b | 84.68 (16) |
S2a—V1a—S2bxii | 169.47 (15) | S2a—V1b—S2b | 170.37 (14) |
S2a—V1a—S2bxvi | 90.96 (16) | S2a—V1b—S2bvii | 91.03 (16) |
S2avii—V1a—S1bxii | 97.68 (16) | S2avii—V1b—S1b | 84.68 (16) |
S2avii—V1a—S2bxii | 90.96 (16) | S2avii—V1b—S2b | 91.03 (16) |
S2avii—V1a—S2bxvi | 169.47 (15) | S2avii—V1b—S2bvii | 170.37 (14) |
S1bxii—V1a—S2bxii | 92.84 (18) | S1b—V1b—S2b | 85.72 (15) |
S1bxii—V1a—S2bxvi | 92.84 (18) | S1b—V1b—S2bvii | 85.72 (15) |
S2bxii—V1a—S2bxvi | 88.15 (14) | S2b—V1b—S2bvii | 89.04 (17) |
Symmetry codes: (i) x, y, z+1; (ii) x−1/2, y−1/2, z; (iii) x−1/2, y−1/2, z+1; (iv) x−1/2, −y+1/2, z; (v) x−1/2, −y+1/2, z+1; (vi) x−1/2, y+1/2, z; (vii) x, −y, z; (viii) x−1/2, −y−1/2, z; (ix) x+1/2, y−1/2, z; (x) x+1/2, y+1/2, z; (xi) x+1/2, −y+1/2, z; (xii) x, y, z−1; (xiii) x+1/2, y+1/2, z−1; (xiv) x+1/2, −y−1/2, z−1; (xv) x+1/2, −y−1/2, z; (xvi) x, −y, z−1; (xvii) x, −y+1, z; (xviii) x, −y−1, z. |
BaVS3 | F(000) = 508 |
Mr = 284.5 | Dx = 4.324 Mg m−3 |
Monoclinic, Cm | Synchrotron radiation, λ = 0.7 Å |
Hall symbol: C -2y | Cell parameters from 2084 reflections |
a = 11.585 (7) Å | θ = 3.5–32.4° |
b = 6.724 (5) Å | µ = 11.71 mm−1 |
c = 5.610 (2) Å | T = 240 K |
β = 90° | Irregular, grey |
V = 437.0 (4) Å3 | 0.05 × 0.03 × 0.02 mm |
Z = 4 |
Mar345 image plate diffractometer | 1724 reflections with I > 3σ(I) |
Radiation source: synchrotron | Rint = 0.018 |
Synchrotron monochromator | θmax = 32.4°, θmin = 3.5° |
Absorption correction: multi-scan (CrysAlis PRO; Agilent, 2014) | h = −17→17 |
Tmin = 0.623, Tmax = 1.000 | k = −10→10 |
2084 measured reflections | l = −7→8 |
1751 independent reflections |
Refinement on F | Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.0001F2) |
R[F > 3σ(F)] = 0.021 | (Δ/σ)max = 0.002 |
wR(F) = 0.033 | Δρmax = 1.27 e Å−3 |
S = 2.02 | Δρmin = −0.98 e Å−3 |
1751 reflections | Extinction correction: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) |
32 parameters | Extinction coefficient: 510 (60) |
0 restraints | Absolute structure: 573 of Friedel pairs used in the refinement |
27 constraints | Absolute structure parameter: 0.20 (5) |
Refinement. Structure is considered as a commensurate composite with Ccm21 space group for the BaS3 matrix and C2/m space group for the V-chain. The corresponding constrains are applied for the corresponding atomic sides. |
x | y | z | Uiso*/Ueq | ||
Ba1a | −0.33427 (6) | 0 | 0.5014 (8) | 0.01674 (14) | |
Ba1b | 0.33427 (6) | 0 | 0.0014 (8) | 0.01674 (14) | |
V1a | 0.01168 (9) | 0 | −0.2553 (3) | 0.0282 (4) | |
V1b | −0.01168 (9) | 0 | 0.2553 (3) | 0.0282 (4) | |
S1a | −0.16583 (15) | 0 | −0.005 (3) | 0.0158 (8) | |
S2a | 0.08287 (13) | 0.24755 (18) | 0.006 (3) | 0.0153 (5) | |
S1b | 0.16583 (15) | 0 | 0.495 (3) | 0.0158 (8) | |
S2b | −0.08287 (13) | −0.24755 (18) | 0.506 (3) | 0.0153 (5) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ba1a | 0.0153 (3) | 0.0164 (3) | 0.01850 (16) | 0 | −0.0006 (3) | 0 |
Ba1b | 0.0153 (3) | 0.0164 (3) | 0.01850 (16) | 0 | −0.0006 (3) | 0 |
V1a | 0.0254 (7) | 0.0441 (10) | 0.0152 (4) | 0 | 0.0007 (7) | 0 |
V1b | 0.0254 (7) | 0.0441 (10) | 0.0152 (4) | 0 | 0.0007 (7) | 0 |
S1a | 0.0100 (10) | 0.0174 (12) | 0.0200 (18) | 0 | 0.0007 (10) | 0 |
S2a | 0.0134 (8) | 0.0145 (9) | 0.0179 (10) | −0.0023 (4) | 0.0004 (9) | 0.0004 (5) |
S1b | 0.0100 (10) | 0.0174 (12) | 0.0200 (18) | 0 | 0.0007 (10) | 0 |
S2b | 0.0134 (8) | 0.0145 (9) | 0.0179 (10) | −0.0023 (4) | 0.0004 (9) | 0.0004 (5) |
Ba1a—S1a | 3.446 (13) | V1a—S1bxii | 2.269 (9) |
Ba1a—S1ai | 3.388 (13) | V1a—S2bxii | 2.400 (8) |
Ba1a—S2aii | 3.395 (12) | V1a—S2bxvi | 2.400 (8) |
Ba1a—S2aiii | 3.438 (12) | V1b—S1a | 2.307 (10) |
Ba1a—S2aiv | 3.395 (12) | V1b—S2a | 2.434 (8) |
Ba1a—S2av | 3.438 (12) | V1b—S2avii | 2.434 (8) |
Ba1a—S1bii | 3.362 (5) | V1b—S1b | 2.457 (9) |
Ba1a—S1bvi | 3.362 (5) | V1b—S2b | 2.330 (9) |
Ba1a—S2b | 3.355 (4) | V1b—S2bvii | 2.330 (9) |
Ba1a—S2bvi | 3.343 (4) | S1a—S2a | 3.328 (4) |
Ba1a—S2bvii | 3.355 (4) | S1a—S2aii | 3.371 (4) |
Ba1a—S2bviii | 3.343 (4) | S1a—S2avii | 3.328 (4) |
Ba1b—S1aix | 3.362 (5) | S1a—S2aiv | 3.371 (4) |
Ba1b—S1ax | 3.362 (5) | S1a—S2bxii | 3.350 (17) |
Ba1b—S2a | 3.355 (4) | S1a—S2b | 3.451 (17) |
Ba1b—S2aix | 3.343 (4) | S1a—S2bxvi | 3.350 (17) |
Ba1b—S2avii | 3.355 (4) | S1a—S2bvii | 3.451 (17) |
Ba1b—S2axi | 3.343 (4) | S2a—S2avii | 3.329 (5) |
Ba1b—S1bxii | 3.446 (13) | S2a—S2axvii | 3.395 (5) |
Ba1b—S1b | 3.388 (13) | S2a—S1bxii | 3.451 (17) |
Ba1b—S2bxiii | 3.395 (12) | S2a—S1b | 3.350 (17) |
Ba1b—S2bx | 3.438 (12) | S2a—S2bxvi | 3.399 (17) |
Ba1b—S2bxiv | 3.395 (12) | S2a—S2bvii | 3.399 (17) |
Ba1b—S2bxv | 3.438 (12) | S1b—S2b | 3.328 (4) |
V1a—V1bxii | 2.758 (3) | S1b—S2bx | 3.371 (4) |
V1a—V1b | 2.878 (3) | S1b—S2bvii | 3.328 (4) |
V1a—S1a | 2.491 (9) | S1b—S2bxv | 3.371 (4) |
V1a—S2a | 2.367 (9) | S2b—S2bxviii | 3.395 (5) |
V1a—S2avii | 2.367 (9) | S2b—S2bvii | 3.329 (5) |
V1bxii—V1a—V1b | 168.98 (5) | V1a—V1b—V1ai | 168.98 (5) |
S1a—V1a—S2a | 86.5 (3) | S1a—V1b—S2a | 89.1 (3) |
S1a—V1a—S2avii | 86.5 (3) | S1a—V1b—S2avii | 89.1 (3) |
S1a—V1a—S1bxii | 176.3 (4) | S1a—V1b—S1b | 173.9 (4) |
S1a—V1a—S2bxii | 86.4 (3) | S1a—V1b—S2b | 96.2 (3) |
S1a—V1a—S2bxvi | 86.4 (3) | S1a—V1b—S2bvii | 96.2 (3) |
S2a—V1a—S2avii | 89.4 (3) | S2a—V1b—S2avii | 86.3 (3) |
S2a—V1a—S1bxii | 96.2 (3) | S2a—V1b—S1b | 86.4 (3) |
S2a—V1a—S2bxii | 172.8 (3) | S2a—V1b—S2b | 173.99 (15) |
S2a—V1a—S2bxvi | 91.0 (3) | S2a—V1b—S2bvii | 91.0 (3) |
S2avii—V1a—S1bxii | 96.2 (3) | S2avii—V1b—S1b | 86.4 (3) |
S2avii—V1a—S2bxii | 91.0 (3) | S2avii—V1b—S2b | 91.0 (3) |
S2avii—V1a—S2bxvi | 172.8 (3) | S2avii—V1b—S2bvii | 173.99 (15) |
S1bxii—V1a—S2bxii | 90.9 (3) | S1b—V1b—S2b | 88.0 (3) |
S1bxii—V1a—S2bxvi | 90.9 (3) | S1b—V1b—S2bvii | 88.0 (3) |
S2bxii—V1a—S2bxvi | 87.8 (3) | S2b—V1b—S2bvii | 91.2 (3) |
Symmetry codes: (i) x, y, z+1; (ii) x−1/2, y−1/2, z; (iii) x−1/2, y−1/2, z+1; (iv) x−1/2, −y+1/2, z; (v) x−1/2, −y+1/2, z+1; (vi) x−1/2, y+1/2, z; (vii) x, −y, z; (viii) x−1/2, −y−1/2, z; (ix) x+1/2, y−1/2, z; (x) x+1/2, y+1/2, z; (xi) x+1/2, −y+1/2, z; (xii) x, y, z−1; (xiii) x+1/2, y+1/2, z−1; (xiv) x+1/2, −y−1/2, z−1; (xv) x+1/2, −y−1/2, z; (xvi) x, −y, z−1; (xvii) x, −y+1, z; (xviii) x, −y−1, z. |
BaVS3 | Dx = 4.312 Mg m−3 |
Mr = 284.5 | Synchrotron radiation, λ = 0.70814 Å |
Trigonal, P3m1 | Cell parameters from 1783 reflections |
Hall symbol: P 3;-2" | θ = 3.5–28.6° |
a = 6.7164 (2) Å | µ = 12.05 mm−1 |
c = 5.6088 (2) Å | T = 250 K |
V = 219.12 (1) Å3 | Irregular, grey |
Z = 2 | 0.05 × 0.03 × 0.02 mm |
F(000) = 254 |
Dectris-CrysAlisPro-abstract goniometer imported dectris images diffractometer | 196 reflections with I > 3σ(I) |
Radiation source: synchrotron | Rint = 0.034 |
Synchrotron monochromator | θmax = 28.6°, θmin = 3.5° |
Absorption correction: multi-scan (CrysAlis PRO; Agilent, 2014) | h = −8→8 |
Tmin = 0.649, Tmax = 1.000 | k = −8→8 |
2069 measured reflections | l = −5→5 |
196 independent reflections |
Refinement on F | Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.00034225F2) |
R[F > 3σ(F)] = 0.034 | (Δ/σ)max = 0.018 |
wR(F) = 0.146 | Δρmax = 1.67 e Å−3 |
S = 1.67 | Δρmin = −1.94 e Å−3 |
196 reflections | Extinction correction: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) |
13 parameters | Extinction coefficient: 600 (400) |
0 restraints | Absolute structure: 0 of Friedel pairs used in the refinement |
12 constraints |
Refinement. Structure is considered as a commensurate composite with P63/mmc space group for the BaS3 matrix and P3/m space group for the V-chain. The corresponding constrains are applied for the corresponding atomic sides. |
x | y | z | Uiso*/Ueq | ||
Ba1a | 0.333333 | 0.666667 | 0.5 | 0.0170 (13) | |
Ba1b | −0.333333 | −0.666667 | 0 | 0.0170 (13) | |
V1a | 0 | 0 | −0.2593 (16) | 0.0339 (19) | |
V1b | 0 | 0 | 0.2598 (16) | 0.0339 (19) | |
S1a | 0.16378 (19) | −0.16378 (19) | 0 | 0.018 (3) | |
S1b | −0.16378 (19) | 0.163783 | 0.5 | 0.018 (3) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ba1a | 0.0149 (15) | 0.0149 (15) | 0.021 (3) | 0.0074 (7) | 0 | 0 |
Ba1b | 0.0149 (15) | 0.0149 (15) | 0.021 (3) | 0.0074 (7) | 0 | 0 |
V1a | 0.040 (2) | 0.040 (2) | 0.021 (4) | 0.0201 (11) | 0 | 0 |
V1b | 0.040 (2) | 0.040 (2) | 0.021 (4) | 0.0201 (11) | 0 | 0 |
S1a | 0.018 (3) | 0.018 (3) | 0.025 (6) | 0.013 (2) | 0.0002 (7) | −0.0002 (7) |
S1b | 0.018 (3) | 0.018 (3) | 0.025 (6) | 0.013 (2) | 0.0002 (7) | −0.0002 (7) |
Ba1a—S1ai | 3.4286 (9) | V1a—V1b | 2.912 (13) |
Ba1a—S1aii | 3.4286 (9) | V1a—S1a | 2.397 (6) |
Ba1a—S1aiii | 3.4286 (9) | V1a—S1aiii | 2.397 (6) |
Ba1a—S1aiv | 3.4286 (9) | V1a—S1ax | 2.397 (6) |
Ba1a—S1av | 3.4286 (9) | V1a—S1bxxi | 2.335 (5) |
Ba1a—S1avi | 3.4286 (9) | V1a—S1bxviii | 2.335 (5) |
Ba1a—S1b | 3.3584 (7) | V1a—S1bxxii | 2.335 (5) |
Ba1a—S1bvii | 3.3584 (7) | V1b—S1a | 2.399 (5) |
Ba1a—S1bviii | 3.3584 (7) | V1b—S1aiii | 2.399 (5) |
Ba1a—S1bix | 3.3584 (7) | V1b—S1ax | 2.399 (5) |
Ba1a—S1bx | 3.3584 (15) | V1b—S1b | 2.333 (5) |
Ba1a—S1bxi | 3.3584 (15) | V1b—S1biii | 2.333 (5) |
Ba1b—S1axii | 3.3584 (10) | V1b—S1bx | 2.333 (5) |
Ba1b—S1a | 3.3584 (10) | S1a—S1axiv | 3.416 (2) |
Ba1b—S1axiii | 3.3584 (16) | S1a—S1aiii | 3.300 (2) |
Ba1b—S1axiv | 3.3584 (16) | S1a—S1ax | 3.300 (2) |
Ba1b—S1axv | 3.3584 (16) | S1a—S1axxiii | 3.416 (2) |
Ba1b—S1ax | 3.3584 (16) | S1a—S1bxviii | 3.3904 (7) |
Ba1b—S1bxvi | 3.4286 (7) | S1a—S1biii | 3.3904 (7) |
Ba1b—S1bxvii | 3.4286 (7) | S1a—S1bxxii | 3.3904 (9) |
Ba1b—S1bxviii | 3.4286 (7) | S1a—S1bx | 3.3904 (9) |
Ba1b—S1biii | 3.4286 (7) | S1b—S1biii | 3.3001 (15) |
Ba1b—S1bxix | 3.4286 (7) | S1b—S1bviii | 3.4163 (15) |
Ba1b—S1bxx | 3.4286 (7) | S1b—S1bxxiv | 3.416 (2) |
V1a—V1bxxi | 2.697 (13) | S1b—S1bx | 3.300 (2) |
V1bxxi—V1a—V1b | 180 | V1a—V1b—V1axxv | 180 |
S1a—V1a—S1aiii | 87.0 (3) | S1a—V1b—S1aiii | 86.9 (2) |
S1a—V1a—S1ax | 87.0 (3) | S1a—V1b—S1ax | 86.9 (2) |
S1a—V1a—S1bxxi | 178.0 (4) | S1a—V1b—S1b | 177.9 (3) |
S1a—V1a—S1bxviii | 91.52 (3) | S1a—V1b—S1biii | 91.52 (3) |
S1a—V1a—S1bxxii | 91.52 (4) | S1a—V1b—S1bx | 91.52 (4) |
S1aiii—V1a—S1ax | 87.0 (3) | S1aiii—V1b—S1ax | 86.9 (2) |
S1aiii—V1a—S1bxxi | 91.52 (4) | S1aiii—V1b—S1b | 91.52 (4) |
S1aiii—V1a—S1bxviii | 178.0 (4) | S1aiii—V1b—S1biii | 177.9 (3) |
S1aiii—V1a—S1bxxii | 91.52 (3) | S1aiii—V1b—S1bx | 91.52 (3) |
S1ax—V1a—S1bxxi | 91.52 (5) | S1ax—V1b—S1b | 91.52 (5) |
S1ax—V1a—S1bxviii | 91.52 (2) | S1ax—V1b—S1biii | 91.52 (2) |
S1ax—V1a—S1bxxii | 178.0 (4) | S1ax—V1b—S1bx | 177.9 (3) |
S1bxxi—V1a—S1bxviii | 89.9 (3) | S1b—V1b—S1biii | 90.0 (2) |
S1bxxi—V1a—S1bxxii | 89.9 (3) | S1b—V1b—S1bx | 90.0 (3) |
S1bxviii—V1a—S1bxxii | 89.9 (3) | S1biii—V1b—S1bx | 90.0 (2) |
Symmetry codes: (i) x, y+1, z; (ii) x, y+1, z+1; (iii) −y, x−y, z; (iv) −y, x−y, z+1; (v) −x+y+1, −x+1, z; (vi) −x+y+1, −x+1, z+1; (vii) x+1, y+1, z; (viii) −y, x−y+1, z; (ix) −y+1, x−y+1, z; (x) −x+y, −x, z; (xi) −x+y, −x+1, z; (xii) x−1, y−1, z; (xiii) −y−1, x−y−1, z; (xiv) −y, x−y−1, z; (xv) −x+y, −x−1, z; (xvi) x, y−1, z−1; (xvii) x, y−1, z; (xviii) −y, x−y, z−1; (xix) −x+y−1, −x−1, z−1; (xx) −x+y−1, −x−1, z; (xxi) x, y, z−1; (xxii) −x+y, −x, z−1; (xxiii) −x+y+1, −x, z; (xxiv) −x+y−1, −x, z; (xxv) x, y, z+1. |
BaVS3 | Dx = 4.305 Mg m−3 |
Mr = 284.5 | Synchrotron radiation, λ = 0.6622 Å |
Trigonal, P3m1 | Cell parameters from 2946 reflections |
Hall symbol: P 3;-2" | θ = 3.3–24.4° |
a = 6.7180 (5) Å | µ = 10.01 mm−1 |
c = 5.6150 (2) Å | T = 295 K |
V = 219.46 (2) Å3 | Irregular, grey |
Z = 2 | 0.05 × 0.03 × 0.02 mm |
F(000) = 254 |
Dectris-CrysAlisPro-abstract goniometer imported dectris images diffractometer | 168 reflections with I > 2σ(I) |
Radiation source: synchrotron | Rint = 0.038 |
Synchrotron monochromator | θmax = 24.4°, θmin = 3.3° |
Absorption correction: multi-scan (CrysAlis PRO; Agilent, 2014) | h = −8→8 |
Tmin = 0.556, Tmax = 1.000 | k = −8→8 |
2946 measured reflections | l = −6→6 |
173 independent reflections |
Refinement on F | Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.00034225F2) |
R[F > 3σ(F)] = 0.028 | (Δ/σ)max = 0.001 |
wR(F) = 0.063 | Δρmax = 0.76 e Å−3 |
S = 3.13 | Δρmin = −0.73 e Å−3 |
173 reflections | Extinction correction: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) |
13 parameters | Extinction coefficient: 2700 (700) |
0 restraints | Absolute structure: 0 of Friedel pairs used in the refinement |
12 constraints | Absolute structure parameter: not applicable for the particular case |
Refinement. Structure is considered as a commensurate composite with P63/mmc space group for the BaS3 matrix and P3/m space group for the V-chain. The corresponding constrains are applied for the corresponding atomic sides. |
x | y | z | Uiso*/Ueq | ||
Ba1a | 0.333333 | 0.666667 | 0.5 | 0.0183 (7) | |
Ba1b | −0.333333 | −0.666667 | 0 | 0.0183 (7) | |
V1a | 0 | 0 | −0.2540 (9) | 0.0337 (9) | |
V1b | 0 | 0 | 0.2558 (9) | 0.0337 (9) | |
S1a | 0.16500 (10) | −0.16500 (10) | 0 | 0.0171 (13) | |
S1b | −0.16500 (10) | 0.164998 | 0.5 | 0.0171 (13) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ba1a | 0.0171 (9) | 0.0171 (9) | 0.0206 (10) | 0.0086 (4) | 0 | 0 |
Ba1b | 0.0171 (9) | 0.0171 (9) | 0.0206 (10) | 0.0086 (4) | 0 | 0 |
V1a | 0.0410 (12) | 0.0410 (12) | 0.0192 (14) | 0.0205 (6) | 0 | 0 |
V1b | 0.0410 (12) | 0.0410 (12) | 0.0192 (14) | 0.0205 (6) | 0 | 0 |
S1a | 0.0187 (15) | 0.0187 (15) | 0.017 (2) | 0.0117 (10) | 0.0000 (3) | 0.0000 (3) |
S1b | 0.0187 (15) | 0.0187 (15) | 0.017 (2) | 0.0117 (10) | 0.0000 (3) | 0.0000 (3) |
Ba1a—S1ai | 3.4233 (5) | V1a—V1b | 2.862 (7) |
Ba1a—S1aii | 3.4233 (5) | V1a—S1a | 2.392 (3) |
Ba1a—S1aiii | 3.4233 (5) | V1a—S1aiii | 2.392 (3) |
Ba1a—S1aiv | 3.4233 (5) | V1a—S1ax | 2.392 (3) |
Ba1a—S1av | 3.4233 (5) | V1a—S1bxxi | 2.365 (3) |
Ba1a—S1avi | 3.4233 (5) | V1a—S1bxviii | 2.365 (3) |
Ba1a—S1b | 3.3591 (8) | V1a—S1bxxii | 2.365 (3) |
Ba1a—S1bvii | 3.3591 (8) | V1b—S1a | 2.398 (3) |
Ba1a—S1bviii | 3.3591 (6) | V1b—S1aiii | 2.398 (3) |
Ba1a—S1bix | 3.3591 (6) | V1b—S1ax | 2.398 (3) |
Ba1a—S1bx | 3.3591 (9) | V1b—S1b | 2.359 (3) |
Ba1a—S1bxi | 3.3591 (9) | V1b—S1biii | 2.359 (3) |
Ba1b—S1axii | 3.3591 (9) | V1b—S1bx | 2.359 (3) |
Ba1b—S1a | 3.3591 (9) | S1a—S1axiv | 3.3926 (13) |
Ba1b—S1axiii | 3.3591 (9) | S1a—S1aiii | 3.3254 (13) |
Ba1b—S1axiv | 3.3591 (9) | S1a—S1ax | 3.3254 (13) |
Ba1b—S1axv | 3.3591 (9) | S1a—S1axxiii | 3.3926 (13) |
Ba1b—S1ax | 3.3591 (9) | S1a—S1bxviii | 3.4012 (4) |
Ba1b—S1bxvi | 3.4233 (4) | S1a—S1biii | 3.4012 (4) |
Ba1b—S1bxvii | 3.4233 (4) | S1a—S1bxxii | 3.4012 (5) |
Ba1b—S1bxviii | 3.4233 (4) | S1a—S1bx | 3.4012 (5) |
Ba1b—S1biii | 3.4233 (4) | S1b—S1biii | 3.3254 (9) |
Ba1b—S1bxix | 3.4233 (4) | S1b—S1bviii | 3.3926 (9) |
Ba1b—S1bxx | 3.4233 (4) | S1b—S1bxxiv | 3.3926 (11) |
V1a—V1bxxi | 2.753 (7) | S1b—S1bx | 3.3254 (11) |
V1bxxi—V1a—V1b | 180 | V1a—V1b—V1axxv | 180 |
S1a—V1a—S1aiii | 88.09 (15) | S1a—V1b—S1aiii | 87.81 (14) |
S1a—V1a—S1ax | 88.09 (15) | S1a—V1b—S1ax | 87.81 (14) |
S1a—V1a—S1bxxi | 179.1 (2) | S1a—V1b—S1b | 178.7 (2) |
S1a—V1a—S1bxviii | 91.287 (16) | S1a—V1b—S1biii | 91.281 (17) |
S1a—V1a—S1bxxii | 91.29 (2) | S1a—V1b—S1bx | 91.28 (2) |
S1aiii—V1a—S1ax | 88.09 (15) | S1aiii—V1b—S1ax | 87.81 (14) |
S1aiii—V1a—S1bxxi | 91.29 (2) | S1aiii—V1b—S1b | 91.28 (2) |
S1aiii—V1a—S1bxviii | 179.1 (2) | S1aiii—V1b—S1biii | 178.7 (2) |
S1aiii—V1a—S1bxxii | 91.287 (17) | S1aiii—V1b—S1bx | 91.281 (17) |
S1ax—V1a—S1bxxi | 91.29 (2) | S1ax—V1b—S1b | 91.28 (2) |
S1ax—V1a—S1bxviii | 91.287 (13) | S1ax—V1b—S1biii | 91.281 (13) |
S1ax—V1a—S1bxxii | 179.1 (2) | S1ax—V1b—S1bx | 178.7 (2) |
S1bxxi—V1a—S1bxviii | 89.33 (15) | S1b—V1b—S1biii | 89.61 (15) |
S1bxxi—V1a—S1bxxii | 89.33 (15) | S1b—V1b—S1bx | 89.61 (15) |
S1bxviii—V1a—S1bxxii | 89.33 (15) | S1biii—V1b—S1bx | 89.61 (15) |
Symmetry codes: (i) x, y+1, z; (ii) x, y+1, z+1; (iii) −y, x−y, z; (iv) −y, x−y, z+1; (v) −x+y+1, −x+1, z; (vi) −x+y+1, −x+1, z+1; (vii) x+1, y+1, z; (viii) −y, x−y+1, z; (ix) −y+1, x−y+1, z; (x) −x+y, −x, z; (xi) −x+y, −x+1, z; (xii) x−1, y−1, z; (xiii) −y−1, x−y−1, z; (xiv) −y, x−y−1, z; (xv) −x+y, −x−1, z; (xvi) x, y−1, z−1; (xvii) x, y−1, z; (xviii) −y, x−y, z−1; (xix) −x+y−1, −x−1, z−1; (xx) −x+y−1, −x−1, z; (xxi) x, y, z−1; (xxii) −x+y, −x, z−1; (xxiii) −x+y+1, −x, z; (xxiv) −x+y−1, −x, z; (xxv) x, y, z+1. |