Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S010876810901444X/eb5003sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S010876810901444X/eb5003Isup2.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S010876810901444X/eb5003IIsup3.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S010876810901444X/eb5003IIIsup4.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S010876810901444X/eb5003IVsup5.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S010876810901444X/eb5003Vsup6.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S010876810901444X/eb5003VIsup7.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S010876810901444X/eb5003VIIsup8.hkl | |
Portable Document Format (PDF) file https://doi.org/10.1107/S010876810901444X/eb5003sup9.pdf |
Three different models tried (see article); Results given here correspond to the final models given in the article.
For all compounds, data collection: X-AREA; cell refinement: X-AREA. Data reduction: Jana2006; Absorb V6.1 for (I); Jana2006, Absorb V6.1 for (II), (III), (IV), (VI), (VII); Jana2006 for (V). For all compounds, program(s) used to refine structure: Jana2006 (Petricek, Dusek & Palatinus, 2006); software used to prepare material for publication: Jana2006 (Petricek, Dusek & Palatinus, 2006).
BaO11V6 | ambient pressure |
Mr = 619 | Dx = 5.309 (4) Mg m−3 |
Hexagonal, P63/mmc | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 6c;-2c | Cell parameters from 1120 reflections |
a = 5.797 (3) Å | θ = 3.1–28.4° |
c = 13.301 (3) Å | µ = 11.99 mm−1 |
V = 387.1 (3) Å3 | T = 293 K |
Z = 2 | Prismatic, black |
F(000) = 564 | 0.1 × 0.08 × 0.06 mm |
STOE-IPDS-2T diffractometer | 102 reflections with I > 3σ(I) |
Radiation source: X-ray tube | Rint = 0.063 |
\w scans | θmax = 28.4°, θmin = 3.1° |
Absorption correction: numerical Jana2006 | h = −6→6 |
Tmin = 0.176, Tmax = 0.218 | k = −6→6 |
1209 measured reflections | l = −15→17 |
139 independent reflections |
Refinement on F | 0 constraints |
R[F2 > 2σ(F2)] = 0.037 | Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.0001F2) |
wR(F2) = 0.031 | (Δ/σ)max = 0.001 |
S = 1.39 | Δρmax = 1.66 e Å−3 |
139 reflections | Δρmin = −2.13 e Å−3 |
13 parameters | Extinction correction: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) |
0 restraints | Extinction coefficient: 0 |
BaO11V6 | Z = 2 |
Mr = 619 | Mo Kα radiation |
Hexagonal, P63/mmc | µ = 11.99 mm−1 |
a = 5.797 (3) Å | T = 293 K |
c = 13.301 (3) Å | 0.1 × 0.08 × 0.06 mm |
V = 387.1 (3) Å3 |
STOE-IPDS-2T diffractometer | 139 independent reflections |
Absorption correction: numerical Jana2006 | 102 reflections with I > 3σ(I) |
Tmin = 0.176, Tmax = 0.218 | Rint = 0.063 |
1209 measured reflections |
R[F2 > 2σ(F2)] = 0.037 | 13 parameters |
wR(F2) = 0.031 | 0 restraints |
S = 1.39 | Δρmax = 1.66 e Å−3 |
139 reflections | Δρmin = −2.13 e Å−3 |
Experimental. ambient pressure In situ single-crystal diffraction; Almax type diamond anvil cell; pressure medium: 1:1 pentane:isopentane; Stoe IPDS2 T; 341 Frames; δeltaοmega=2°; time per frame = 5 minutes. |
Refinement. All atoms treated isotropically. |
x | y | z | Uiso*/Ueq | ||
Ba | 0.333333 | 0.666667 | 0.25 | 0.0083 (5)* | |
V1 | 0.5 | 0 | 0 | 0.0097 (6)* | |
V2 | 0 | 0 | 0.35475 (19) | 0.0097 (7)* | |
V3 | 0.333333 | 0.666667 | 0.75 | 0.0151 (12)* | |
O1 | 0.1732 (10) | 0.346 (2) | 0.4206 (4) | 0.0094 (18)* | |
O2 | 0.1478 (13) | 0.296 (3) | 0.75 | 0.009 (3)* | |
O3 | 0.333333 | 0.666667 | 0.9109 (7) | 0.006 (3)* |
Ba—V3i | 3.347 (5) | V2—O1xxvi | 1.947 (10) |
Ba—V3ii | 3.3469 (17) | V2—O1xxvii | 1.947 (11) |
Ba—V3iii | 3.347 (5) | V2—O1xxv | 3.458 (7) |
Ba—O1 | 2.781 (7) | V2—O1xxviii | 3.458 (7) |
Ba—O1iv | 2.781 (7) | V2—O1xxix | 3.458 (8) |
Ba—O1v | 2.781 (8) | V2—O2xvii | 2.036 (10) |
Ba—O1vi | 2.781 (7) | V2—O2ix | 2.036 (10) |
Ba—O1vii | 2.781 (7) | V2—O2xi | 2.036 (12) |
Ba—O1viii | 2.781 (8) | V2—O3xvii | 3.429 (5) |
Ba—O2i | 2.905 (12) | V2—O3i | 3.429 (3) |
Ba—O2ii | 2.905 (11) | V2—O3ii | 3.429 (5) |
Ba—O2ix | 2.905 (18) | V3—O2 | 1.863 (13) |
Ba—O2x | 2.905 (19) | V3—O2iv | 1.863 (13) |
Ba—O2xi | 2.905 (10) | V3—O2v | 1.863 (16) |
Ba—O2xii | 2.905 (11) | V3—O3 | 2.140 (10) |
V1—V1xiii | 2.898 (5) | V3—O3xxx | 2.140 (10) |
V1—V1xiv | 2.898 (5) | O1—O1xxvi | 3.011 (12) |
V1—V1xv | 2.898 (3) | O1—O1iv | 2.786 (12) |
V1—V1xvi | 2.898 (3) | O1—O1xxvii | 3.011 (15) |
V1—V2xvii | 3.483 (3) | O1—O1v | 2.786 (15) |
V1—V2xviii | 3.483 (3) | O1—O1xxv | 2.737 (12) |
V1—V2xix | 3.483 (3) | O1—O1xxix | 2.737 (8) |
V1—V2xx | 3.483 (3) | O1—O2ix | 2.791 (14) |
V1—O1ii | 3.448 (11) | O1—O2xi | 2.791 (10) |
V1—O1ix | 1.952 (13) | O1—O3i | 2.902 (9) |
V1—O1xxi | 1.952 (10) | O1—O3ii | 2.902 (9) |
V1—O1xx | 1.952 (10) | O1—O3xxx | 2.759 (11) |
V1—O1xxii | 3.448 (11) | O2—O2xxvi | 2.571 (15) |
V1—O1xxiii | 1.952 (5) | O2—O2iv | 3.226 (15) |
V1—O3xxiv | 2.050 (6) | O2—O2xxvii | 2.571 (19) |
V1—O3xxv | 2.050 (6) | O2—O2v | 3.23 (2) |
V2—V2xix | 2.787 (4) | O2—O3 | 2.837 (11) |
V2—O1 | 1.947 (10) | O2—O3xxx | 2.837 (11) |
O1ix—V1—O1xxi | 91.0 (4) | O1xxvii—V2—O2xi | 163.5 (4) |
O1ix—V1—O1xx | 180 | O2xvii—V2—O2ix | 78.3 (4) |
O1ix—V1—O1xxiii | 89.0 (4) | O2xvii—V2—O2xi | 78.3 (4) |
O1ix—V1—O3xxiv | 92.9 (3) | O2ix—V2—O2xi | 78.3 (6) |
O1ix—V1—O3xxv | 87.1 (3) | O2—V3—O2iv | 120.0 (7) |
O1xxi—V1—O1xx | 89.0 (4) | O2—V3—O2v | 120.0 (4) |
O1xxi—V1—O1xxiii | 180 | O2—V3—O3 | 90 |
O1xxi—V1—O3xxiv | 92.9 (2) | O2—V3—O3xxx | 90 |
O1xxi—V1—O3xxv | 87.1 (2) | O2iv—V3—O2v | 120.0 (6) |
O1xx—V1—O1xxiii | 91.0 (4) | O2iv—V3—O3 | 90 |
O1xx—V1—O3xxiv | 87.1 (2) | O2iv—V3—O3xxx | 90 |
O1xx—V1—O3xxv | 92.9 (2) | O2v—V3—O3 | 90 |
O1xxiii—V1—O3xxiv | 87.1 (3) | O2v—V3—O3xxx | 90 |
O1xxiii—V1—O3xxv | 92.9 (3) | O3—V3—O3xxx | 180 |
O3xxiv—V1—O3xxv | 180 | V1xxxi—O1—V1xxxii | 95.8 (3) |
O1—V2—O1xxvi | 101.3 (4) | V1xxxi—O1—V2 | 126.6 (3) |
O1—V2—O1xxvii | 101.3 (3) | V1xxxii—O1—V2 | 126.6 (6) |
O1—V2—O2xvii | 163.5 (3) | V2xxxiii—O2—V2xxv | 86.4 (5) |
O1—V2—O2ix | 89.0 (4) | V2xxxiii—O2—V3 | 136.8 (3) |
O1—V2—O2xi | 89.0 (3) | V2xxv—O2—V3 | 136.8 (3) |
O1xxvi—V2—O1xxvii | 101.3 (5) | V1xxxiv—O3—V1xxxv | 89.9 (3) |
O1xxvi—V2—O2xvii | 89.0 (3) | V1xxxiv—O3—V1xxxvi | 89.9 (3) |
O1xxvi—V2—O2ix | 163.5 (3) | V1xxxiv—O3—V3 | 125.3 (2) |
O1xxvi—V2—O2xi | 89.0 (5) | V1xxxv—O3—V1xxxvi | 89.9 (3) |
O1xxvii—V2—O2xvii | 89.0 (4) | V1xxxv—O3—V3 | 125.3 (2) |
O1xxvii—V2—O2ix | 89.0 (6) | V1xxxvi—O3—V3 | 125.3 (2) |
Symmetry codes: (i) −x, −y+1, z−1/2; (ii) −x+1, −y+1, z−1/2; (iii) −x+1, −y+2, z−1/2; (iv) −y+1, x−y+1, z; (v) −x+y, −x+1, z; (vi) −y+1, −x+1, −z+1/2; (vii) −x+y, y, −z+1/2; (viii) x, x−y+1, −z+1/2; (ix) y, −x+y, z−1/2; (x) y, −x+y+1, z−1/2; (xi) x−y, x, z−1/2; (xii) x−y+1, x+1, z−1/2; (xiii) −y, x−y−1, z; (xiv) −y+1, x−y, z; (xv) −x+y+1, −x, z; (xvi) −x+y+1, −x+1, z; (xvii) −x, −y, z−1/2; (xviii) −x+1, −y, z−1/2; (xix) −y, −x, −z+1/2; (xx) −y+1, −x, −z+1/2; (xxi) x−y+1, x, z−1/2; (xxii) −x+y, y−1, −z+1/2; (xxiii) x, x−y, −z+1/2; (xxiv) x, y−1, z−1; (xxv) y, x, −z+1; (xxvi) −y, x−y, z; (xxvii) −x+y, −x, z; (xxviii) x−y, −y, −z+1; (xxix) −x, −x+y, −z+1; (xxx) −y+1, −x+1, −z+3/2; (xxxi) y, −x+y+1, z+1/2; (xxxii) x−y, x, z+1/2; (xxxiii) −x, −y, z+1/2; (xxxiv) x, y+1, z+1; (xxxv) −y, x−y, z+1; (xxxvi) −x+y+1, −x+1, z+1. |
BaO11V6 | 1.18 GPa |
Mr = 619 | Dx = 5.345 (4) Mg m−3 |
Hexagonal, P63/mmc | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 6c;-2c | Cell parameters from 722 reflections |
a = 5.785 (3) Å | θ = 3.1–28.5° |
c = 13.266 (4) Å | µ = 12.07 mm−1 |
V = 384.5 (3) Å3 | T = 293 K |
Z = 2 | Prismatic, black |
F(000) = 564 | 0.1 × 0.08 × 0.06 mm |
IPDS-2T diffractometer | 84 reflections with I > 3σ(I) |
Radiation source: X-ray tube | Rint = 0.065 |
\w–scans | θmax = 28.5°, θmin = 3.1° |
Absorption correction: numerical Jana2006 | h = −7→6 |
Tmin = 0.172, Tmax = 0.218 | k = −6→6 |
1189 measured reflections | l = −16→17 |
164 independent reflections |
Refinement on F | 0 constraints |
R[F2 > 2σ(F2)] = 0.032 | Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.0001F2) |
wR(F2) = 0.032 | (Δ/σ)max = 0.001 |
S = 1.02 | Δρmax = 2.05 e Å−3 |
164 reflections | Δρmin = −2.78 e Å−3 |
13 parameters | Extinction correction: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) |
0 restraints | Extinction coefficient: 0 |
BaO11V6 | Z = 2 |
Mr = 619 | Mo Kα radiation |
Hexagonal, P63/mmc | µ = 12.07 mm−1 |
a = 5.785 (3) Å | T = 293 K |
c = 13.266 (4) Å | 0.1 × 0.08 × 0.06 mm |
V = 384.5 (3) Å3 |
IPDS-2T diffractometer | 164 independent reflections |
Absorption correction: numerical Jana2006 | 84 reflections with I > 3σ(I) |
Tmin = 0.172, Tmax = 0.218 | Rint = 0.065 |
1189 measured reflections |
R[F2 > 2σ(F2)] = 0.032 | 13 parameters |
wR(F2) = 0.032 | 0 restraints |
S = 1.02 | Δρmax = 2.05 e Å−3 |
164 reflections | Δρmin = −2.78 e Å−3 |
Experimental. 1.18 GPa. In situ single-crystal diffraction; Almax type diamond anvil cell; pressure medium: 1:1 pentane:isopentane; Stoe IPDS2 T; 341 Frames; δeltaοmega=2°; time per frame = 5 minutes. |
Refinement. All atoms treated isotropically. |
x | y | z | Uiso*/Ueq | ||
Ba | 0.333333 | 0.666667 | 0.25 | 0.0061 (6)* | |
V1 | 0.5 | 0 | 0 | 0.0083 (7)* | |
V2 | 0 | 0 | 0.3544 (2) | 0.0086 (9)* | |
V3 | 0.333333 | 0.666667 | 0.75 | 0.0139 (16)* | |
O1 | 0.1728 (14) | 0.346 (3) | 0.4216 (5) | 0.0102 (19)* | |
O2 | 0.1472 (18) | 0.294 (4) | 0.75 | 0.011 (3)* | |
O3 | 0.333333 | 0.666667 | 0.9102 (8) | 0.005 (3)* |
Ba—V3i | 3.340 (5) | V2—O1xxvi | 1.948 (13) |
Ba—V3ii | 3.3400 (17) | V2—O1xxvii | 1.948 (16) |
Ba—V3iii | 3.340 (5) | V2—O1xxv | 3.440 (9) |
Ba—O1 | 2.787 (10) | V2—O1xxviii | 3.440 (9) |
Ba—O1iv | 2.787 (10) | V2—O1xxix | 3.440 (11) |
Ba—O1v | 2.787 (11) | V2—O2xvii | 2.023 (13) |
Ba—O1vi | 2.787 (10) | V2—O2ix | 2.023 (13) |
Ba—O1vii | 2.787 (10) | V2—O2xi | 2.023 (16) |
Ba—O1viii | 2.787 (11) | V2—O3xvii | 3.421 (5) |
Ba—O2i | 2.899 (16) | V2—O3i | 3.421 (3) |
Ba—O2ii | 2.899 (14) | V2—O3ii | 3.421 (5) |
Ba—O2ix | 2.90 (2) | V3—O2 | 1.865 (18) |
Ba—O2x | 2.90 (3) | V3—O2iv | 1.865 (18) |
Ba—O2xi | 2.899 (12) | V3—O2v | 1.87 (2) |
Ba—O2xii | 2.899 (14) | V3—O3 | 2.125 (11) |
V1—V1xiii | 2.892 (5) | V3—O3xxx | 2.125 (11) |
V1—V1xiv | 2.892 (5) | O1—O1xxvi | 2.999 (16) |
V1—V1xv | 2.892 (3) | O1—O1iv | 2.786 (16) |
V1—V1xvi | 2.892 (3) | O1—O1xxvii | 3.00 (2) |
V1—V2xvii | 3.478 (3) | O1—O1v | 2.79 (2) |
V1—V2xviii | 3.478 (3) | O1—O1xxv | 2.706 (16) |
V1—V2xix | 3.478 (3) | O1—O1xxix | 2.706 (9) |
V1—V2xx | 3.478 (3) | O1—O2ix | 2.793 (19) |
V1—O1ii | 3.439 (14) | O1—O2xi | 2.793 (12) |
V1—O1ix | 1.942 (18) | O1—O3i | 2.897 (12) |
V1—O1xxi | 1.942 (14) | O1—O3ii | 2.897 (12) |
V1—O1xx | 1.942 (14) | O1—O3xxx | 2.750 (13) |
V1—O1xxii | 3.439 (14) | O2—O2xxvi | 2.55 (2) |
V1—O1xxiii | 1.942 (7) | O2—O2iv | 3.23 (2) |
V1—O3xxiv | 2.051 (7) | O2—O2xxvii | 2.55 (3) |
V1—O3xxv | 2.051 (7) | O2—O2v | 3.23 (3) |
V2—V2xix | 2.769 (5) | O2—O3 | 2.828 (14) |
V2—O1 | 1.948 (13) | O2—O3xxx | 2.828 (14) |
O1ix—V1—O1xxi | 91.7 (6) | O1xxvii—V2—O2xi | 164.1 (5) |
O1ix—V1—O1xx | 180 | O2xvii—V2—O2ix | 78.3 (5) |
O1ix—V1—O1xxiii | 88.3 (6) | O2xvii—V2—O2xi | 78.3 (6) |
O1ix—V1—O3xxiv | 93.0 (4) | O2ix—V2—O2xi | 78.3 (8) |
O1ix—V1—O3xxv | 87.0 (4) | O2—V3—O2iv | 120.0 (9) |
O1xxi—V1—O1xx | 88.3 (6) | O2—V3—O2v | 120.0 (6) |
O1xxi—V1—O1xxiii | 180 | O2—V3—O3 | 90 |
O1xxi—V1—O3xxiv | 93.0 (3) | O2—V3—O3xxx | 90 |
O1xxi—V1—O3xxv | 87.0 (3) | O2iv—V3—O2v | 120.0 (9) |
O1xx—V1—O1xxiii | 91.7 (6) | O2iv—V3—O3 | 90 |
O1xx—V1—O3xxiv | 87.0 (3) | O2iv—V3—O3xxx | 90 |
O1xx—V1—O3xxv | 93.0 (3) | O2v—V3—O3 | 90 |
O1xxiii—V1—O3xxiv | 87.0 (4) | O2v—V3—O3xxx | 90 |
O1xxiii—V1—O3xxv | 93.0 (4) | O3—V3—O3xxx | 180 |
O3xxiv—V1—O3xxv | 180 | V1xxxi—O1—V1xxxii | 96.3 (4) |
O1—V2—O1xxvi | 100.7 (5) | V1xxxi—O1—V2 | 126.8 (4) |
O1—V2—O1xxvii | 100.7 (4) | V1xxxii—O1—V2 | 126.8 (8) |
O1—V2—O2xvii | 164.1 (4) | V2xxxiii—O2—V2xxv | 86.4 (7) |
O1—V2—O2ix | 89.4 (5) | V2xxxiii—O2—V3 | 136.8 (4) |
O1—V2—O2xi | 89.4 (4) | V2xxv—O2—V3 | 136.8 (4) |
O1xxvi—V2—O1xxvii | 100.7 (6) | V1xxxiv—O3—V1xxxv | 89.7 (4) |
O1xxvi—V2—O2xvii | 89.4 (4) | V1xxxiv—O3—V1xxxvi | 89.7 (4) |
O1xxvi—V2—O2ix | 164.1 (4) | V1xxxiv—O3—V3 | 125.5 (2) |
O1xxvi—V2—O2xi | 89.4 (7) | V1xxxv—O3—V1xxxvi | 89.7 (4) |
O1xxvii—V2—O2xvii | 89.4 (5) | V1xxxv—O3—V3 | 125.5 (2) |
O1xxvii—V2—O2ix | 89.4 (8) | V1xxxvi—O3—V3 | 125.5 (2) |
Symmetry codes: (i) −x, −y+1, z−1/2; (ii) −x+1, −y+1, z−1/2; (iii) −x+1, −y+2, z−1/2; (iv) −y+1, x−y+1, z; (v) −x+y, −x+1, z; (vi) −y+1, −x+1, −z+1/2; (vii) −x+y, y, −z+1/2; (viii) x, x−y+1, −z+1/2; (ix) y, −x+y, z−1/2; (x) y, −x+y+1, z−1/2; (xi) x−y, x, z−1/2; (xii) x−y+1, x+1, z−1/2; (xiii) −y, x−y−1, z; (xiv) −y+1, x−y, z; (xv) −x+y+1, −x, z; (xvi) −x+y+1, −x+1, z; (xvii) −x, −y, z−1/2; (xviii) −x+1, −y, z−1/2; (xix) −y, −x, −z+1/2; (xx) −y+1, −x, −z+1/2; (xxi) x−y+1, x, z−1/2; (xxii) −x+y, y−1, −z+1/2; (xxiii) x, x−y, −z+1/2; (xxiv) x, y−1, z−1; (xxv) y, x, −z+1; (xxvi) −y, x−y, z; (xxvii) −x+y, −x, z; (xxviii) x−y, −y, −z+1; (xxix) −x, −x+y, −z+1; (xxx) −y+1, −x+1, −z+3/2; (xxxi) y, −x+y+1, z+1/2; (xxxii) x−y, x, z+1/2; (xxxiii) −x, −y, z+1/2; (xxxiv) x, y+1, z+1; (xxxv) −y, x−y, z+1; (xxxvi) −x+y+1, −x+1, z+1. |
BaO11V6 | 2.19 GPa |
Mr = 619 | Dx = 5.375 (4) Mg m−3 |
Hexagonal, P63mc | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: P 6c;-2c | Cell parameters from 684 reflections |
a = 5.775 (3) Å | θ = 3.1–28.5° |
c = 13.238 (4) Å | µ = 12.14 mm−1 |
V = 382.3 (3) Å3 | T = 293 K |
Z = 2 | Prismatic, black |
F(000) = 564 | 0.1 × 0.08 × 0.06 mm |
IPDS-2T diffractometer | 108 reflections with I > 3σ(I) |
Radiation source: X-ray tube | Rint = 0.062 |
\w–scans | θmax = 28.0°, θmin = 3.1° |
Absorption correction: numerical Jana2006 | h = −7→6 |
Tmin = 0.173, Tmax = 0.218 | k = −6→6 |
1016 measured reflections | l = −16→17 |
229 independent reflections |
Refinement on F | 5 constraints |
R[F2 > 2σ(F2)] = 0.028 | Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.0001F2) |
wR(F2) = 0.025 | (Δ/σ)max = 0.007 |
S = 0.75 | Δρmax = 2.69 e Å−3 |
229 reflections | Δρmin = −1.92 e Å−3 |
17 parameters | Extinction correction: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) |
0 restraints | Extinction coefficient: 0 |
BaO11V6 | Z = 2 |
Mr = 619 | Mo Kα radiation |
Hexagonal, P63mc | µ = 12.14 mm−1 |
a = 5.775 (3) Å | T = 293 K |
c = 13.238 (4) Å | 0.1 × 0.08 × 0.06 mm |
V = 382.3 (3) Å3 |
IPDS-2T diffractometer | 229 independent reflections |
Absorption correction: numerical Jana2006 | 108 reflections with I > 3σ(I) |
Tmin = 0.173, Tmax = 0.218 | Rint = 0.062 |
1016 measured reflections |
R[F2 > 2σ(F2)] = 0.028 | 17 parameters |
wR(F2) = 0.025 | 0 restraints |
S = 0.75 | Δρmax = 2.69 e Å−3 |
229 reflections | Δρmin = −1.92 e Å−3 |
Experimental. 2.19 GPa In situ single-crystal diffraction; Almax type diamond anvil cell; pressure medium: 1:1 pentane:isopentane; Stoe IPDS2 T; 341 Frames; δeltaοmega=2°; time per frame = 5 minutes. |
Refinement. All atoms treated isotropically. Displacement parameters of V2a/V2b, O1a/O1b and O3a/O3b restricted to be equal. Oxygen atoms restricted in accordance with centrosymmetric symmetry. Inversion twinning not taken into account due to low number of Friedel pairs. |
x | y | z | Uiso*/Ueq | ||
Baa | 0.333333 | 0.666667 | 0.25 | 0.0064 (5)* | |
V1a | 0.4959 (10) | 0.992 (2) | 0.5064 (6) | 0.0080 (7)* | |
V2a | 0 | 0 | 0.3611 (11) | 0.0060 (10)* | |
V2b | 0 | 0 | 0.1530 (11) | 0.0060 (10)* | |
V3a | 0.333333 | 0.666667 | 0.7591 (10) | 0.009 (2)* | |
O1a | 0.1711 (11) | 0.342 (2) | 0.4205 (4) | 0.0122 (16)* | |
O1b | 0.1711 (11) | 0.342 (2) | 0.0795 (4) | 0.0122 (16)* | |
O2a | 0.1455 (13) | 0.291 (3) | 0.75 | 0.015 (3)* | |
O3a | 0.333333 | 0.666667 | 0.9103 (7) | 0.011 (3)* | |
O3b | 0.333333 | 0.666667 | −0.4103 (7) | 0.011 (3)* |
Baa—O1a | 2.780 (8) | V2b—O2axvii | 1.941 (14) |
Baa—O1ai | 2.780 (8) | V2b—O2av | 1.941 (14) |
Baa—O1aii | 2.780 (9) | V2b—O2avii | 1.941 (15) |
Baa—O1b | 2.780 (8) | V3a—O2a | 1.883 (13) |
Baa—O1bi | 2.780 (8) | V3a—O2ai | 1.883 (13) |
Baa—O1bii | 2.780 (9) | V3a—O2aii | 1.882 (16) |
Baa—O2aiii | 2.895 (12) | V3a—O3a | 2.001 (17) |
Baa—O2aiv | 2.895 (10) | V3a—O3bxiv | 2.242 (17) |
Baa—O2av | 2.895 (18) | O1a—O1axv | 2.965 (13) |
Baa—O2avi | 2.895 (19) | O1a—O1ai | 2.810 (13) |
Baa—O2avii | 2.895 (10) | O1a—O1axvi | 2.965 (17) |
Baa—O2aviii | 2.895 (11) | O1a—O1aii | 2.810 (17) |
V1a—V1ai | 2.817 (12) | O1a—O1bxviii | 2.713 (14) |
V1a—V1aix | 2.958 (12) | O1a—O1bxix | 2.713 (11) |
V1a—V1aii | 2.817 (15) | O1a—O2av | 2.766 (14) |
V1a—V1ax | 2.958 (15) | O1a—O2avii | 2.766 (9) |
V1a—O1ai | 1.983 (17) | O1a—O3aiii | 2.891 (10) |
V1a—O1aii | 1.983 (12) | O1a—O3aiv | 2.891 (10) |
V1a—O1bxi | 1.927 (18) | O1a—O3bxiv | 2.766 (11) |
V1a—O1bxii | 1.927 (12) | O1b—O1bxv | 2.965 (13) |
V1a—O3axiii | 2.130 (11) | O1b—O1bi | 2.810 (13) |
V1a—O3bxiv | 1.965 (11) | O1b—O1bxvi | 2.965 (17) |
V2a—V2b | 2.76 (2) | O1b—O1bii | 2.810 (17) |
V2a—O1a | 1.883 (12) | O1b—O2av | 2.766 (14) |
V2a—O1axv | 1.883 (12) | O1b—O2avii | 2.766 (9) |
V2a—O1axvi | 1.883 (14) | O1b—O3axx | 2.766 (11) |
V2a—O2axvii | 2.069 (14) | O1b—O3bxxi | 2.891 (10) |
V2a—O2av | 2.069 (14) | O1b—O3bxxii | 2.891 (10) |
V2a—O2avii | 2.069 (15) | O2a—O2axv | 2.521 (15) |
V2b—O1b | 1.969 (12) | O2a—O2axvi | 2.521 (19) |
V2b—O1bxv | 1.969 (12) | O2a—O3a | 2.834 (11) |
V2b—O1bxvi | 1.969 (14) | O2a—O3bxiv | 2.834 (11) |
O1ai—V1a—O1aii | 90.2 (6) | O1bxv—V2b—O2avii | 90.1 (5) |
O1ai—V1a—O1bxi | 174.7 (7) | O1bxvi—V2b—O2axvii | 90.1 (4) |
O1ai—V1a—O1bxii | 87.8 (5) | O1bxvi—V2b—O2av | 90.1 (6) |
O1ai—V1a—O3axiii | 89.2 (4) | O1bxvi—V2b—O2avii | 168.2 (8) |
O1ai—V1a—O3bxiv | 89.0 (6) | O2axvii—V2b—O2av | 81.0 (6) |
O1aii—V1a—O1bxi | 87.8 (6) | O2axvii—V2b—O2avii | 81.0 (6) |
O1aii—V1a—O1bxii | 174.7 (5) | O2av—V2b—O2avii | 81.0 (8) |
O1aii—V1a—O3axiii | 89.2 (4) | O2a—V3a—O2ai | 119.6 (6) |
O1aii—V1a—O3bxiv | 89.0 (3) | O2a—V3a—O2aii | 119.6 (4) |
O1bxi—V1a—O1bxii | 93.6 (6) | O2a—V3a—O3a | 93.7 (4) |
O1bxi—V1a—O3axiii | 85.8 (6) | O2a—V3a—O3bxiv | 86.3 (4) |
O1bxi—V1a—O3bxiv | 95.9 (5) | O2ai—V3a—O2aii | 119.6 (6) |
O1bxii—V1a—O3axiii | 85.8 (3) | O2ai—V3a—O3a | 93.7 (4) |
O1bxii—V1a—O3bxiv | 95.9 (5) | O2ai—V3a—O3bxiv | 86.3 (4) |
O3axiii—V1a—O3bxiv | 177.4 (6) | O2aii—V3a—O3a | 93.7 (4) |
O1a—V2a—O1axv | 103.8 (6) | O2aii—V3a—O3bxiv | 86.3 (4) |
O1a—V2a—O1axvi | 103.8 (6) | O3a—V3a—O3bxiv | 180 |
O1a—V2a—O2axvii | 159.4 (8) | V1ai—O1a—V1aii | 90.5 (5) |
O1a—V2a—O2av | 88.7 (4) | V1ai—O1a—V2a | 127.6 (4) |
O1a—V2a—O2avii | 88.7 (4) | V1aii—O1a—V2a | 127.6 (7) |
O1axv—V2a—O1axvi | 103.8 (7) | V1axxiii—O1b—V1axxiv | 100.2 (5) |
O1axv—V2a—O2axvii | 88.7 (4) | V1axxiii—O1b—V2b | 126.5 (4) |
O1axv—V2a—O2av | 159.4 (8) | V1axxiv—O1b—V2b | 126.5 (7) |
O1axv—V2a—O2avii | 88.7 (5) | V2axxv—O2a—V2bxxv | 86.7 (7) |
O1axvi—V2a—O2axvii | 88.7 (4) | V2axxv—O2a—V3a | 131.0 (6) |
O1axvi—V2a—O2av | 88.7 (6) | V2bxxv—O2a—V3a | 142.2 (6) |
O1axvi—V2a—O2avii | 159.4 (8) | V1axxvi—O3a—V1axxvii | 88.0 (4) |
O2axvii—V2a—O2av | 75.1 (5) | V1axxvi—O3a—V1axxviii | 88.0 (4) |
O2axvii—V2a—O2avii | 75.1 (6) | V1axxvi—O3a—V3a | 126.7 (3) |
O2av—V2a—O2avii | 75.1 (7) | V1axxvii—O3a—V1axxviii | 88.0 (5) |
O1b—V2b—O1bxv | 97.7 (6) | V1axxvii—O3a—V3a | 126.7 (3) |
O1b—V2b—O1bxvi | 97.7 (6) | V1axxviii—O3a—V3a | 126.7 (3) |
O1b—V2b—O2axvii | 168.2 (8) | V1axx—O3b—V1axxix | 91.6 (5) |
O1b—V2b—O2av | 90.1 (4) | V1axx—O3b—V1axxx | 91.6 (5) |
O1b—V2b—O2avii | 90.1 (3) | V1axx—O3b—V3axx | 124.1 (3) |
O1bxv—V2b—O1bxvi | 97.7 (7) | V1axxix—O3b—V1axxx | 91.6 (6) |
O1bxv—V2b—O2axvii | 90.1 (3) | V1axxix—O3b—V3axx | 124.1 (3) |
O1bxv—V2b—O2av | 168.2 (8) | V1axxx—O3b—V3axx | 124.1 (4) |
Symmetry codes: (i) −y+1, x−y+1, z; (ii) −x+y, −x+1, z; (iii) −x, −y+1, z−1/2; (iv) −x+1, −y+1, z−1/2; (v) y, −x+y, z−1/2; (vi) y, −x+y+1, z−1/2; (vii) x−y, x, z−1/2; (viii) x−y+1, x+1, z−1/2; (ix) −y+2, x−y+2, z; (x) −x+y, −x+2, z; (xi) y, −x+y+1, z+1/2; (xii) x−y+1, x+1, z+1/2; (xiii) −x+1, −y+2, z−1/2; (xiv) x, y, z+1; (xv) −y, x−y, z; (xvi) −x+y, −x, z; (xvii) −x, −y, z−1/2; (xviii) y, −x+y, z+1/2; (xix) x−y, x, z+1/2; (xx) x, y, z−1; (xxi) −x, −y+1, z+1/2; (xxii) −x+1, −y+1, z+1/2; (xxiii) y−1, −x+y, z−1/2; (xxiv) x−y+1, x, z−1/2; (xxv) −x, −y, z+1/2; (xxvi) −x+1, −y+2, z+1/2; (xxvii) y−1, −x+y, z+1/2; (xxviii) x−y+1, x, z+1/2; (xxix) −y+1, x−y+1, z−1; (xxx) −x+y, −x+1, z−1. |
BaO11V6 | 3.09 GPa |
Mr = 619 | Dx = 5.410 (4) Mg m−3 |
Hexagonal, P63mc | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: P 6c;-2c | Cell parameters from 656 reflections |
a = 5.763 (3) Å | θ = 3.1–28.5° |
c = 13.206 (4) Å | µ = 12.22 mm−1 |
V = 379.8 (3) Å3 | T = 293 K |
Z = 2 | Prismatic, black |
F(000) = 564 | 0.1 × 0.08 × 0.06 mm |
Radiation source: X-ray tube | Rint = 0.08 |
Absorption correction: numerical Jana2006 (Petricek, Dusek & Palatinus, 2000) | θmax = 28.0°, θmin = 3.1° |
Tmin = 0.173, Tmax = 0.219 | h = −6→6 |
1486 measured reflections | k = −6→6 |
283 independent reflections | l = −16→17 |
140 reflections with I > 3σ(I) |
Refinement on F | 5 constraints |
R[F2 > 2σ(F2)] = 0.027 | Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.0001F2) |
wR(F2) = 0.027 | (Δ/σ)max = 0.001 |
S = 0.77 | Δρmax = 0.89 e Å−3 |
283 reflections | Δρmin = −0.85 e Å−3 |
17 parameters | Extinction correction: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) |
0 restraints | Extinction coefficient: 0 |
BaO11V6 | Z = 2 |
Mr = 619 | Mo Kα radiation |
Hexagonal, P63mc | µ = 12.22 mm−1 |
a = 5.763 (3) Å | T = 293 K |
c = 13.206 (4) Å | 0.1 × 0.08 × 0.06 mm |
V = 379.8 (3) Å3 |
Absorption correction: numerical Jana2006 (Petricek, Dusek & Palatinus, 2000) | 283 independent reflections |
Tmin = 0.173, Tmax = 0.219 | 140 reflections with I > 3σ(I) |
1486 measured reflections | Rint = 0.08 |
R[F2 > 2σ(F2)] = 0.027 | 17 parameters |
wR(F2) = 0.027 | 0 restraints |
S = 0.77 | Δρmax = 0.89 e Å−3 |
283 reflections | Δρmin = −0.85 e Å−3 |
Experimental. 3.09 GPa In situ single-crystal diffraction; Almax type diamond anvil cell; pressure medium: 1:1 pentane:isopentane; Stoe IPDS2 T; 341 Frames; δeltaοmega=2°; time per frame = 5 minutes. |
Refinement. All atoms treated isotropically. Displacement parameters of V2a/V2b, O1a/O1b and O3a/O3b restricted to be equal. Oxygen atoms restricted in accordance with centrosymmetric symmetry. Inversion twinning not taken into account due to low number of Friedel pairs. |
x | y | z | Uiso*/Ueq | ||
Baa | 0.333333 | 0.666667 | 0.25 | 0.0078 (5)* | |
V1a | 0.4923 (7) | 0.9845 (13) | 0.5044 (5) | 0.0089 (5)* | |
V2a | 0 | 0 | 0.3641 (6) | 0.0049 (8)* | |
V2b | 0 | 0 | 0.1555 (6) | 0.0049 (8)* | |
V3a | 0.333333 | 0.666667 | 0.7600 (7) | 0.0115 (19)* | |
O1a | 0.1729 (11) | 0.346 (2) | 0.4200 (4) | 0.0116 (13)* | |
O1b | 0.1729 (11) | 0.346 (2) | 0.0800 (4) | 0.0116 (13)* | |
O2a | 0.1493 (12) | 0.299 (2) | 0.75 | 0.007 (2)* | |
O3a | 0.333333 | 0.666667 | 0.9090 (6) | 0.009 (3)* | |
O3b | 0.333333 | 0.666667 | −0.4090 (6) | 0.009 (3)* |
Baa—O1a | 2.757 (8) | V2b—O2av | 1.943 (10) |
Baa—O1ai | 2.757 (8) | V2b—O2avii | 1.943 (12) |
Baa—O1aii | 2.757 (9) | V3a—O2a | 1.842 (12) |
Baa—O1b | 2.757 (8) | V3a—O2ai | 1.842 (12) |
Baa—O1bi | 2.757 (8) | V3a—O2aii | 1.842 (15) |
Baa—O1bii | 2.757 (9) | V3a—O3a | 1.967 (12) |
Baa—O2aiii | 2.887 (11) | V3a—O3bxii | 2.232 (12) |
Baa—O2aiv | 2.887 (10) | O1a—O1axiii | 2.990 (13) |
Baa—O2av | 2.887 (17) | O1a—O1ai | 2.773 (13) |
Baa—O2avi | 2.887 (17) | O1a—O1axiv | 2.990 (16) |
Baa—O2avii | 2.887 (9) | O1a—O1aii | 2.773 (16) |
Baa—O2aviii | 2.887 (10) | O1a—O1bxvi | 2.729 (14) |
V1a—V1ai | 2.748 (8) | O1a—O1bxvii | 2.729 (10) |
V1a—V1aii | 2.748 (10) | O1a—O2av | 2.769 (13) |
V1a—O1ai | 1.945 (15) | O1a—O2avii | 2.769 (9) |
V1a—O1aii | 1.945 (11) | O1a—O3aiii | 2.886 (9) |
V1a—O1bix | 1.951 (16) | O1a—O3aiv | 2.886 (9) |
V1a—O1bx | 1.951 (11) | O1a—O3bxii | 2.769 (10) |
V1a—O3axi | 2.149 (8) | O1b—O1bxiii | 2.990 (13) |
V1a—O3bxii | 1.956 (8) | O1b—O1bi | 2.773 (13) |
V2a—V2b | 2.754 (11) | O1b—O1bxiv | 2.990 (16) |
V2a—O1a | 1.877 (11) | O1b—O1bii | 2.773 (16) |
V2a—O1axiii | 1.877 (11) | O1b—O2av | 2.769 (13) |
V2a—O1axiv | 1.877 (13) | O1b—O2avii | 2.769 (9) |
V2a—O2axv | 2.119 (10) | O1b—O3axviii | 2.769 (10) |
V2a—O2av | 2.119 (10) | O1b—O3bxix | 2.886 (9) |
V2a—O2avii | 2.119 (12) | O1b—O3bxx | 2.886 (9) |
V2b—O1b | 1.993 (11) | O2a—O2axiii | 2.581 (14) |
V2b—O1bxiii | 1.993 (11) | O2a—O2axiv | 2.581 (18) |
V2b—O1bxiv | 1.993 (12) | O2a—O3a | 2.790 (10) |
V2b—O2axv | 1.943 (10) | O2a—O3bxii | 2.790 (10) |
O1ai—V1a—O1aii | 90.9 (5) | O1bxiii—V2b—O2avii | 89.4 (5) |
O1ai—V1a—O1bix | 174.3 (6) | O1bxiv—V2b—O2axv | 89.4 (4) |
O1ai—V1a—O1bx | 88.9 (5) | O1bxiv—V2b—O2av | 89.4 (5) |
O1ai—V1a—O3axi | 89.5 (4) | O1bxiv—V2b—O2avii | 170.1 (5) |
O1ai—V1a—O3bxii | 90.4 (5) | O2axv—V2b—O2av | 83.2 (4) |
O1aii—V1a—O1bix | 88.9 (5) | O2axv—V2b—O2avii | 83.2 (4) |
O1aii—V1a—O1bx | 174.3 (4) | O2av—V2b—O2avii | 83.2 (6) |
O1aii—V1a—O3axi | 89.5 (3) | O2a—V3a—O2ai | 119.5 (6) |
O1aii—V1a—O3bxii | 90.4 (3) | O2a—V3a—O2aii | 119.5 (4) |
O1bix—V1a—O1bx | 90.6 (5) | O2a—V3a—O3a | 94.1 (3) |
O1bix—V1a—O3axi | 84.8 (4) | O2a—V3a—O3bxii | 85.9 (3) |
O1bix—V1a—O3bxii | 95.2 (4) | O2ai—V3a—O2aii | 119.5 (6) |
O1bx—V1a—O3axi | 84.8 (3) | O2ai—V3a—O3a | 94.1 (3) |
O1bx—V1a—O3bxii | 95.2 (4) | O2ai—V3a—O3bxii | 85.9 (3) |
O3axi—V1a—O3bxii | 179.9 (4) | O2aii—V3a—O3a | 94.1 (3) |
O1a—V2a—O1axiii | 105.6 (5) | O2aii—V3a—O3bxii | 85.9 (3) |
O1a—V2a—O1axiv | 105.6 (4) | O3a—V3a—O3bxii | 180 |
O1a—V2a—O2axv | 157.8 (5) | V1ai—O1a—V1aii | 89.9 (4) |
O1a—V2a—O2av | 87.5 (4) | V1ai—O1a—V2a | 127.4 (3) |
O1a—V2a—O2avii | 87.5 (3) | V1aii—O1a—V2a | 127.4 (7) |
O1axiii—V2a—O1axiv | 105.6 (6) | V1axxi—O1b—V1axxii | 101.2 (4) |
O1axiii—V2a—O2axv | 87.5 (3) | V1axxi—O1b—V2b | 125.5 (3) |
O1axiii—V2a—O2av | 157.8 (5) | V1axxii—O1b—V2b | 125.5 (7) |
O1axiii—V2a—O2avii | 87.5 (5) | V2axxiii—O2a—V2bxxiii | 85.3 (5) |
O1axiv—V2a—O2axv | 87.5 (4) | V2axxiii—O2a—V3a | 130.6 (4) |
O1axiv—V2a—O2av | 87.5 (5) | V2bxxiii—O2a—V3a | 144.2 (4) |
O1axiv—V2a—O2avii | 157.8 (5) | V1axxiv—O3a—V1axxv | 89.1 (3) |
O2axv—V2a—O2av | 75.0 (4) | V1axxiv—O3a—V1axxvi | 89.1 (3) |
O2axv—V2a—O2avii | 75.0 (4) | V1axxiv—O3a—V3a | 125.9 (2) |
O2av—V2a—O2avii | 75.0 (6) | V1axxv—O3a—V1axxvi | 89.1 (4) |
O1b—V2b—O1bxiii | 97.2 (4) | V1axxv—O3a—V3a | 125.9 (2) |
O1b—V2b—O1bxiv | 97.2 (4) | V1axxvi—O3a—V3a | 125.9 (3) |
O1b—V2b—O2axv | 170.1 (5) | V1axviii—O3b—V1axxvii | 89.2 (4) |
O1b—V2b—O2av | 89.4 (4) | V1axviii—O3b—V1axxviii | 89.2 (4) |
O1b—V2b—O2avii | 89.4 (3) | V1axviii—O3b—V3axviii | 125.8 (3) |
O1bxiii—V2b—O1bxiv | 97.2 (5) | V1axxvii—O3b—V1axxviii | 89.2 (4) |
O1bxiii—V2b—O2axv | 89.4 (3) | V1axxvii—O3b—V3axviii | 125.8 (3) |
O1bxiii—V2b—O2av | 170.1 (5) | V1axxviii—O3b—V3axviii | 125.8 (3) |
Symmetry codes: (i) −y+1, x−y+1, z; (ii) −x+y, −x+1, z; (iii) −x, −y+1, z−1/2; (iv) −x+1, −y+1, z−1/2; (v) y, −x+y, z−1/2; (vi) y, −x+y+1, z−1/2; (vii) x−y, x, z−1/2; (viii) x−y+1, x+1, z−1/2; (ix) y, −x+y+1, z+1/2; (x) x−y+1, x+1, z+1/2; (xi) −x+1, −y+2, z−1/2; (xii) x, y, z+1; (xiii) −y, x−y, z; (xiv) −x+y, −x, z; (xv) −x, −y, z−1/2; (xvi) y, −x+y, z+1/2; (xvii) x−y, x, z+1/2; (xviii) x, y, z−1; (xix) −x, −y+1, z+1/2; (xx) −x+1, −y+1, z+1/2; (xxi) y−1, −x+y, z−1/2; (xxii) x−y+1, x, z−1/2; (xxiii) −x, −y, z+1/2; (xxiv) −x+1, −y+2, z+1/2; (xxv) y−1, −x+y, z+1/2; (xxvi) x−y+1, x, z+1/2; (xxvii) −y+1, x−y+1, z−1; (xxviii) −x+y, −x+1, z−1. |
BaO11V6 | 3.98 GPa |
Mr = 619 | Dx = 5.437 (4) Mg m−3 |
Hexagonal, P63mc | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: P 6c;-2c | Cell parameters from 700 reflections |
a = 5.754 (3) Å | θ = 3.1–26.2° |
c = 13.182 (4) Å | µ = 12.28 mm−1 |
V = 378.0 (3) Å3 | T = 293 K |
Z = 2 | Prismatic, black |
F(000) = 564 | 0.1 × 0.08 × 0.06 mm |
IPDS-2T diffractometer | 150 reflections with I > 3σ(I) |
Radiation source: X-ray tube | Rint = 0.069 |
\w–scans | θmax = 26.5°, θmin = 3.1° |
Absorption correction: numerical Jana2006 (Petricek, Dusek & Palatinus, 2000) | h = −6→6 |
Tmin = 0.173, Tmax = 0.216 | k = −6→6 |
1506 measured reflections | l = −15→16 |
255 independent reflections |
Refinement on F | 5 constraints |
R[F2 > 2σ(F2)] = 0.032 | Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.0001F2) |
wR(F2) = 0.028 | (Δ/σ)max = 0.001 |
S = 0.95 | Δρmax = 1.17 e Å−3 |
255 reflections | Δρmin = −0.77 e Å−3 |
17 parameters | Extinction correction: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) |
0 restraints | Extinction coefficient: 0 |
BaO11V6 | Z = 2 |
Mr = 619 | Mo Kα radiation |
Hexagonal, P63mc | µ = 12.28 mm−1 |
a = 5.754 (3) Å | T = 293 K |
c = 13.182 (4) Å | 0.1 × 0.08 × 0.06 mm |
V = 378.0 (3) Å3 |
IPDS-2T diffractometer | 255 independent reflections |
Absorption correction: numerical Jana2006 (Petricek, Dusek & Palatinus, 2000) | 150 reflections with I > 3σ(I) |
Tmin = 0.173, Tmax = 0.216 | Rint = 0.069 |
1506 measured reflections |
R[F2 > 2σ(F2)] = 0.032 | 17 parameters |
wR(F2) = 0.028 | 0 restraints |
S = 0.95 | Δρmax = 1.17 e Å−3 |
255 reflections | Δρmin = −0.77 e Å−3 |
Experimental. 3.98 GPa. In situ single-crystal diffraction; Almax type diamond anvil cell; pressure medium: 1:1 pentane:isopentane; Stoe IPDS2 T; 341 Frames; δeltaοmega=2°; time per frame = 5 minutes. |
Refinement. All atoms treated isotropically. Displacement parameters of V2a/V2b, O1a/O1b and O3a/O3b restricted to be equal. Oxygen atoms restricted in accordance with centrosymmetric symmetry. Inversion twinning not taken into account due to low number of Friedel pairs. |
x | y | z | Uiso*/Ueq | ||
Baa | 0.333333 | 0.666667 | 0.25 | 0.0099 (6)* | |
V1a | 0.4923 (6) | 0.9846 (12) | 0.5052 (7) | 0.0096 (6)* | |
V2a | 0 | 0 | 0.3625 (9) | 0.0074 (9)* | |
V2b | 0 | 0 | 0.1546 (8) | 0.0074 (9)* | |
V3a | 0.333333 | 0.666667 | 0.7625 (6) | 0.0075 (18)* | |
O1a | 0.1720 (11) | 0.344 (2) | 0.4206 (3) | 0.0093 (13)* | |
O1b | 0.1720 (11) | 0.344 (2) | 0.0794 (3) | 0.0093 (13)* | |
O2a | 0.1488 (12) | 0.298 (2) | 0.75 | 0.006 (2)* | |
O3a | 0.333333 | 0.666667 | 0.9083 (6) | 0.015 (3)* | |
O3b | 0.333333 | 0.666667 | −0.4083 (6) | 0.015 (3)* |
Baa—O1a | 2.765 (7) | V2b—O2av | 1.944 (12) |
Baa—O1ai | 2.765 (7) | V2b—O2avii | 1.944 (14) |
Baa—O1aii | 2.765 (8) | V3a—O2a | 1.847 (13) |
Baa—O1b | 2.765 (7) | V3a—O2ai | 1.847 (13) |
Baa—O1bi | 2.765 (7) | V3a—O2aii | 1.847 (15) |
Baa—O1bii | 2.765 (8) | V3a—O3a | 1.923 (11) |
Baa—O2aiii | 2.883 (11) | V3a—O3bxii | 2.251 (11) |
Baa—O2aiv | 2.883 (10) | O1a—O1axiii | 2.968 (12) |
Baa—O2av | 2.883 (17) | O1a—O1ai | 2.786 (12) |
Baa—O2avi | 2.883 (18) | O1a—O1axiv | 2.968 (16) |
Baa—O2avii | 2.883 (9) | O1a—O1aii | 2.786 (16) |
Baa—O2aviii | 2.883 (10) | O1a—O1bxvi | 2.704 (14) |
V1a—V1ai | 2.744 (8) | O1a—O1bxvii | 2.704 (10) |
V1a—V1aii | 2.744 (9) | O1a—O2av | 2.767 (14) |
V1a—O1ai | 1.947 (15) | O1a—O2avii | 2.767 (9) |
V1a—O1aii | 1.947 (12) | O1a—O3aiii | 2.882 (9) |
V1a—O1bix | 1.941 (16) | O1a—O3aiv | 2.882 (9) |
V1a—O1bx | 1.941 (11) | O1a—O3bxii | 2.769 (10) |
V1a—O3axi | 2.157 (9) | O1b—O1bxiii | 2.968 (12) |
V1a—O3bxii | 1.951 (9) | O1b—O1bi | 2.786 (12) |
V2a—V2b | 2.741 (16) | O1b—O1bxiv | 2.968 (16) |
V2a—O1a | 1.877 (11) | O1b—O1bii | 2.786 (16) |
V2a—O1axiii | 1.877 (11) | O1b—O2av | 2.767 (14) |
V2a—O1axiv | 1.877 (13) | O1b—O2avii | 2.767 (9) |
V2a—O2axv | 2.097 (12) | O1b—O3axviii | 2.769 (10) |
V2a—O2av | 2.097 (12) | O1b—O3bxix | 2.882 (9) |
V2a—O2avii | 2.097 (14) | O1b—O3bxx | 2.882 (9) |
V2b—O1b | 1.980 (11) | O2a—O2axiii | 2.568 (14) |
V2b—O1bxiii | 1.980 (11) | O2a—O2axiv | 2.568 (18) |
V2b—O1bxiv | 1.980 (13) | O2a—O3a | 2.782 (11) |
V2b—O2axv | 1.944 (12) | O2a—O3bxii | 2.782 (11) |
O1ai—V1a—O1aii | 91.3 (5) | O1bxiii—V2b—O2avii | 89.7 (5) |
O1ai—V1a—O1bix | 173.9 (6) | O1bxiv—V2b—O2axv | 89.7 (4) |
O1ai—V1a—O1bx | 88.1 (5) | O1bxiv—V2b—O2av | 89.7 (5) |
O1ai—V1a—O3axi | 89.1 (4) | O1bxiv—V2b—O2avii | 169.8 (6) |
O1ai—V1a—O3bxii | 90.5 (4) | O2axv—V2b—O2av | 82.7 (5) |
O1aii—V1a—O1bix | 88.1 (5) | O2axv—V2b—O2avii | 82.7 (5) |
O1aii—V1a—O1bx | 173.9 (5) | O2av—V2b—O2avii | 82.7 (7) |
O1aii—V1a—O3axi | 89.1 (4) | O2a—V3a—O2ai | 119.2 (6) |
O1aii—V1a—O3bxii | 90.5 (3) | O2a—V3a—O2aii | 119.2 (4) |
O1bix—V1a—O1bx | 91.7 (5) | O2a—V3a—O3a | 95.1 (2) |
O1bix—V1a—O3axi | 84.9 (4) | O2a—V3a—O3bxii | 84.9 (2) |
O1bix—V1a—O3bxii | 95.5 (4) | O2ai—V3a—O2aii | 119.2 (6) |
O1bx—V1a—O3axi | 84.9 (3) | O2ai—V3a—O3a | 95.1 (2) |
O1bx—V1a—O3bxii | 95.5 (4) | O2ai—V3a—O3bxii | 84.9 (2) |
O3axi—V1a—O3bxii | 179.4 (5) | O2aii—V3a—O3a | 95.1 (2) |
O1a—V2a—O1axiii | 104.5 (6) | O2aii—V3a—O3bxii | 84.9 (2) |
O1a—V2a—O1axiv | 104.5 (5) | O3a—V3a—O3bxii | 180 |
O1a—V2a—O2axv | 159.1 (6) | V1ai—O1a—V1aii | 89.6 (4) |
O1a—V2a—O2av | 88.0 (4) | V1ai—O1a—V2a | 128.0 (3) |
O1a—V2a—O2avii | 88.0 (3) | V1aii—O1a—V2a | 128.0 (7) |
O1axiii—V2a—O1axiv | 104.5 (6) | V1axxi—O1b—V1axxii | 101.7 (5) |
O1axiii—V2a—O2axv | 88.0 (3) | V1axxi—O1b—V2b | 125.6 (3) |
O1axiii—V2a—O2av | 159.1 (6) | V1axxii—O1b—V2b | 125.6 (7) |
O1axiii—V2a—O2avii | 88.0 (5) | V2axxiii—O2a—V2bxxiii | 85.3 (6) |
O1axiv—V2a—O2axv | 88.0 (4) | V2axxiii—O2a—V3a | 129.9 (4) |
O1axiv—V2a—O2av | 88.0 (5) | V2bxxiii—O2a—V3a | 144.8 (4) |
O1axiv—V2a—O2avii | 159.1 (7) | V1axxiv—O3a—V1axxv | 88.5 (4) |
O2axv—V2a—O2av | 75.5 (5) | V1axxiv—O3a—V1axxvi | 88.5 (4) |
O2axv—V2a—O2avii | 75.5 (5) | V1axxiv—O3a—V3a | 126.3 (3) |
O2av—V2a—O2avii | 75.5 (6) | V1axxv—O3a—V1axxvi | 88.5 (4) |
O1b—V2b—O1bxiii | 97.1 (5) | V1axxv—O3a—V3a | 126.3 (3) |
O1b—V2b—O1bxiv | 97.1 (5) | V1axxvi—O3a—V3a | 126.3 (3) |
O1b—V2b—O2axv | 169.8 (6) | V1axviii—O3b—V1axxvii | 89.4 (4) |
O1b—V2b—O2av | 89.7 (4) | V1axviii—O3b—V1axxviii | 89.4 (4) |
O1b—V2b—O2avii | 89.7 (3) | V1axviii—O3b—V3axviii | 125.7 (3) |
O1bxiii—V2b—O1bxiv | 97.1 (6) | V1axxvii—O3b—V1axxviii | 89.4 (4) |
O1bxiii—V2b—O2axv | 89.7 (3) | V1axxvii—O3b—V3axviii | 125.7 (3) |
O1bxiii—V2b—O2av | 169.8 (6) | V1axxviii—O3b—V3axviii | 125.7 (3) |
Symmetry codes: (i) −y+1, x−y+1, z; (ii) −x+y, −x+1, z; (iii) −x, −y+1, z−1/2; (iv) −x+1, −y+1, z−1/2; (v) y, −x+y, z−1/2; (vi) y, −x+y+1, z−1/2; (vii) x−y, x, z−1/2; (viii) x−y+1, x+1, z−1/2; (ix) y, −x+y+1, z+1/2; (x) x−y+1, x+1, z+1/2; (xi) −x+1, −y+2, z−1/2; (xii) x, y, z+1; (xiii) −y, x−y, z; (xiv) −x+y, −x, z; (xv) −x, −y, z−1/2; (xvi) y, −x+y, z+1/2; (xvii) x−y, x, z+1/2; (xviii) x, y, z−1; (xix) −x, −y+1, z+1/2; (xx) −x+1, −y+1, z+1/2; (xxi) y−1, −x+y, z−1/2; (xxii) x−y+1, x, z−1/2; (xxiii) −x, −y, z+1/2; (xxiv) −x+1, −y+2, z+1/2; (xxv) y−1, −x+y, z+1/2; (xxvi) x−y+1, x, z+1/2; (xxvii) −y+1, x−y+1, z−1; (xxviii) −x+y, −x+1, z−1. |
BaO11V6 | 4.62 GPa |
Mr = 619 | Dx = 5.461 (4) Mg m−3 |
Hexagonal, P63mc | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: P 6c;-2c | Cell parameters from 685 reflections |
a = 5.746 (3) Å | θ = 3.1–28.6° |
c = 13.160 (4) Å | µ = 12.34 mm−1 |
V = 376.3 (3) Å3 | T = 293 K |
Z = 2 | Prismatic, black |
F(000) = 564 | 0.1 × 0.08 × 0.06 mm |
IPDS-2T diffractometer | 179 reflections with I > 3σ(I) |
Radiation source: X-ray tube | Rint = 0.072 |
\w–scans | θmax = 28.1°, θmin = 3.1° |
Absorption correction: numerical Jana2006 (Petricek, Dusek & Palatinus, 2000) | h = −6→6 |
Tmin = 0.174, Tmax = 0.219 | k = −6→6 |
1919 measured reflections | l = −16→17 |
319 independent reflections |
Refinement on F | 5 constraints |
R[F2 > 2σ(F2)] = 0.031 | Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.0001F2) |
wR(F2) = 0.028 | (Δ/σ)max = 0.002 |
S = 0.92 | Δρmax = 0.91 e Å−3 |
319 reflections | Δρmin = −0.85 e Å−3 |
17 parameters | Extinction correction: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) |
0 restraints | Extinction coefficient: 0 |
BaO11V6 | Z = 2 |
Mr = 619 | Mo Kα radiation |
Hexagonal, P63mc | µ = 12.34 mm−1 |
a = 5.746 (3) Å | T = 293 K |
c = 13.160 (4) Å | 0.1 × 0.08 × 0.06 mm |
V = 376.3 (3) Å3 |
IPDS-2T diffractometer | 319 independent reflections |
Absorption correction: numerical Jana2006 (Petricek, Dusek & Palatinus, 2000) | 179 reflections with I > 3σ(I) |
Tmin = 0.174, Tmax = 0.219 | Rint = 0.072 |
1919 measured reflections |
R[F2 > 2σ(F2)] = 0.031 | 17 parameters |
wR(F2) = 0.028 | 0 restraints |
S = 0.92 | Δρmax = 0.91 e Å−3 |
319 reflections | Δρmin = −0.85 e Å−3 |
Experimental. 4.62 GPa In situ single-crystal diffraction; Almax type diamond anvil cell; pressure medium: 1:1 pentane:isopentane; Stoe IPDS2 T; 341 Frames; δeltaοmega=2°; time per frame = 5 minutes. |
Refinement. All atoms treated isotropically. Displacement parameters of V2a/V2b, O1a/O1b and O3a/O3b restricted to be equal. Oxygen atoms restricted in accordance with centrosymmetric symmetry. Inversion twinning not taken into account due to low number of Friedel pairs. |
x | y | z | Uiso*/Ueq | ||
Baa | 0.333333 | 0.666667 | 0.25 | 0.0096 (4)* | |
V1a | 0.4910 (5) | 0.9820 (9) | 0.5046 (5) | 0.0094 (5)* | |
V2a | 0 | 0 | 0.3621 (8) | 0.0064 (7)* | |
V2b | 0 | 0 | 0.1540 (7) | 0.0064 (7)* | |
V3a | 0.333333 | 0.666667 | 0.7627 (4) | 0.0099 (15)* | |
O1a | 0.1734 (8) | 0.3468 (15) | 0.4205 (3) | 0.0102 (11)* | |
O1b | 0.1734 (8) | 0.3468 (15) | 0.0795 (3) | 0.0102 (11)* | |
O2a | 0.1507 (10) | 0.301 (2) | 0.75 | 0.0088 (18)* | |
O3a | 0.333333 | 0.666667 | 0.9087 (5) | 0.011 (2)* | |
O3b | 0.333333 | 0.666667 | −0.4087 (5) | 0.011 (2)* |
Baa—O1a | 2.751 (6) | V2b—O2av | 1.961 (10) |
Baa—O1ai | 2.751 (6) | V2b—O2avii | 1.961 (11) |
Baa—O1aii | 2.751 (6) | V3a—O2a | 1.825 (11) |
Baa—O1b | 2.751 (6) | V3a—O2ai | 1.825 (11) |
Baa—O1bi | 2.751 (6) | V3a—O2aii | 1.825 (12) |
Baa—O1bii | 2.751 (6) | V3a—O3a | 1.922 (9) |
Baa—O2aiii | 2.877 (9) | V3a—O3bxii | 2.256 (9) |
Baa—O2aiv | 2.877 (9) | O1a—O1axiii | 2.989 (9) |
Baa—O2av | 2.877 (15) | O1a—O1ai | 2.757 (9) |
Baa—O2avi | 2.877 (15) | O1a—O1axiv | 2.989 (12) |
Baa—O2avii | 2.877 (8) | O1a—O1aii | 2.757 (11) |
Baa—O2aviii | 2.877 (9) | O1a—O1bxvi | 2.713 (10) |
V1a—V1ai | 2.718 (6) | O1a—O1bxvii | 2.713 (7) |
V1a—V1aii | 2.718 (7) | O1a—O2av | 2.770 (11) |
V1a—O1ai | 1.930 (11) | O1a—O2avii | 2.770 (7) |
V1a—O1aii | 1.930 (9) | O1a—O3aiii | 2.878 (7) |
V1a—O1bix | 1.944 (12) | O1a—O3aiv | 2.878 (7) |
V1a—O1bx | 1.944 (8) | O1a—O3bxii | 2.754 (8) |
V1a—O3axi | 2.156 (7) | O1b—O1bxiii | 2.989 (9) |
V1a—O3bxii | 1.940 (7) | O1b—O1bi | 2.757 (9) |
V2a—V2b | 2.738 (14) | O1b—O1bxiv | 2.989 (12) |
V2a—O1a | 1.889 (8) | O1b—O1bii | 2.757 (11) |
V2a—O1axiii | 1.889 (8) | O1b—O2av | 2.770 (11) |
V2a—O1axiv | 1.889 (10) | O1b—O2avii | 2.770 (7) |
V2a—O2axv | 2.104 (10) | O1b—O3axviii | 2.754 (8) |
V2a—O2av | 2.104 (10) | O1b—O3bxix | 2.878 (7) |
V2a—O2avii | 2.104 (11) | O1b—O3bxx | 2.878 (7) |
V2b—O1b | 1.984 (9) | O2a—O2axiii | 2.598 (12) |
V2b—O1bxiii | 1.984 (9) | O2a—O2axiv | 2.598 (15) |
V2b—O1bxiv | 1.984 (10) | O2a—O3a | 2.769 (9) |
V2b—O2axv | 1.961 (10) | O2a—O3bxii | 2.769 (9) |
O1ai—V1a—O1aii | 91.2 (4) | O1bxiii—V2b—O2avii | 89.2 (4) |
O1ai—V1a—O1bix | 173.6 (4) | O1bxiv—V2b—O2axv | 89.2 (3) |
O1ai—V1a—O1bx | 88.9 (3) | O1bxiv—V2b—O2av | 89.2 (4) |
O1ai—V1a—O3axi | 89.4 (3) | O1bxiv—V2b—O2avii | 169.5 (5) |
O1ai—V1a—O3bxii | 90.8 (3) | O2axv—V2b—O2av | 83.0 (4) |
O1aii—V1a—O1bix | 88.9 (3) | O2axv—V2b—O2avii | 83.0 (4) |
O1aii—V1a—O1bx | 173.6 (4) | O2av—V2b—O2avii | 83.0 (6) |
O1aii—V1a—O3axi | 89.4 (3) | O2a—V3a—O2ai | 119.2 (5) |
O1aii—V1a—O3bxii | 90.8 (2) | O2a—V3a—O2aii | 119.2 (3) |
O1bix—V1a—O1bx | 90.3 (4) | O2a—V3a—O3a | 95.25 (18) |
O1bix—V1a—O3axi | 84.2 (3) | O2a—V3a—O3bxii | 84.75 (18) |
O1bix—V1a—O3bxii | 95.6 (3) | O2ai—V3a—O2aii | 119.2 (5) |
O1bx—V1a—O3axi | 84.2 (2) | O2ai—V3a—O3a | 95.25 (18) |
O1bx—V1a—O3bxii | 95.6 (3) | O2ai—V3a—O3bxii | 84.75 (18) |
O3axi—V1a—O3bxii | 179.8 (4) | O2aii—V3a—O3a | 95.25 (18) |
O1a—V2a—O1axiii | 104.6 (4) | O2aii—V3a—O3bxii | 84.75 (18) |
O1a—V2a—O1axiv | 104.6 (4) | O3a—V3a—O3bxii | 180 |
O1a—V2a—O2axv | 159.5 (5) | V1ai—O1a—V1aii | 89.5 (3) |
O1a—V2a—O2av | 87.7 (3) | V1ai—O1a—V2a | 128.0 (3) |
O1a—V2a—O2avii | 87.7 (3) | V1aii—O1a—V2a | 128.0 (5) |
O1axiii—V2a—O1axiv | 104.6 (5) | V1axxi—O1b—V1axxii | 102.3 (3) |
O1axiii—V2a—O2axv | 87.7 (3) | V1axxi—O1b—V2b | 124.9 (2) |
O1axiii—V2a—O2av | 159.5 (5) | V1axxii—O1b—V2b | 124.9 (5) |
O1axiii—V2a—O2avii | 87.7 (4) | V2axxiii—O2a—V2bxxiii | 84.6 (5) |
O1axiv—V2a—O2axv | 87.7 (3) | V2axxiii—O2a—V3a | 130.2 (3) |
O1axiv—V2a—O2av | 87.7 (4) | V2bxxiii—O2a—V3a | 145.1 (4) |
O1axiv—V2a—O2avii | 159.5 (5) | V1axxiv—O3a—V1axxv | 89.2 (3) |
O2axv—V2a—O2av | 76.3 (4) | V1axxiv—O3a—V1axxvi | 89.2 (3) |
O2axv—V2a—O2avii | 76.3 (4) | V1axxiv—O3a—V3a | 125.8 (2) |
O2av—V2a—O2avii | 76.3 (5) | V1axxv—O3a—V1axxvi | 89.2 (3) |
O1b—V2b—O1bxiii | 97.7 (4) | V1axxv—O3a—V3a | 125.8 (2) |
O1b—V2b—O1bxiv | 97.7 (4) | V1axxvi—O3a—V3a | 125.8 (2) |
O1b—V2b—O2axv | 169.5 (5) | V1axviii—O3b—V1axxvii | 88.9 (3) |
O1b—V2b—O2av | 89.2 (3) | V1axviii—O3b—V1axxviii | 88.9 (3) |
O1b—V2b—O2avii | 89.2 (2) | V1axviii—O3b—V3axviii | 126.0 (2) |
O1bxiii—V2b—O1bxiv | 97.7 (5) | V1axxvii—O3b—V1axxviii | 88.9 (3) |
O1bxiii—V2b—O2axv | 89.2 (2) | V1axxvii—O3b—V3axviii | 126.0 (2) |
O1bxiii—V2b—O2av | 169.5 (5) | V1axxviii—O3b—V3axviii | 126.0 (2) |
Symmetry codes: (i) −y+1, x−y+1, z; (ii) −x+y, −x+1, z; (iii) −x, −y+1, z−1/2; (iv) −x+1, −y+1, z−1/2; (v) y, −x+y, z−1/2; (vi) y, −x+y+1, z−1/2; (vii) x−y, x, z−1/2; (viii) x−y+1, x+1, z−1/2; (ix) y, −x+y+1, z+1/2; (x) x−y+1, x+1, z+1/2; (xi) −x+1, −y+2, z−1/2; (xii) x, y, z+1; (xiii) −y, x−y, z; (xiv) −x+y, −x, z; (xv) −x, −y, z−1/2; (xvi) y, −x+y, z+1/2; (xvii) x−y, x, z+1/2; (xviii) x, y, z−1; (xix) −x, −y+1, z+1/2; (xx) −x+1, −y+1, z+1/2; (xxi) y−1, −x+y, z−1/2; (xxii) x−y+1, x, z−1/2; (xxiii) −x, −y, z+1/2; (xxiv) −x+1, −y+2, z+1/2; (xxv) y−1, −x+y, z+1/2; (xxvi) x−y+1, x, z+1/2; (xxvii) −y+1, x−y+1, z−1; (xxviii) −x+y, −x+1, z−1. |
BaO11V6 | 5.82 GPa |
Mr = 619 | Dx = 5.481 (6) Mg m−3 |
Hexagonal, P63mc | Mo Kα radiation, λ = 0.71069 Å |
Hall symbol: P 6c;-2c | Cell parameters from 798 reflections |
a = 5.739 (4) Å | θ = 3.1–28.7° |
c = 13.144 (4) Å | µ = 12.38 mm−1 |
V = 374.9 (4) Å3 | T = 293 K |
Z = 2 | Prismatic, black |
F(000) = 564 | 0.1 × 0.08 × 0.06 mm |
IPDS-2T diffractometer | 128 reflections with I > 3σ(I) |
Radiation source: X-ray tube | Rint = 0.083 |
ω–scans | θmax = 28.4°, θmin = 3.1° |
Absorption correction: numerical Jana2006 (Petricek, Dusek & Palatinus, 2000) | h = −7→6 |
Tmin = 0.177, Tmax = 0.219 | k = −6→6 |
1534 measured reflections | l = −15→17 |
292 independent reflections |
Refinement on F | 5 constraints |
R[F2 > 2σ(F2)] = 0.027 | Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.0001F2) |
wR(F2) = 0.027 | (Δ/σ)max = 0.001 |
S = 0.69 | Δρmax = 1.61 e Å−3 |
292 reflections | Δρmin = −1.41 e Å−3 |
17 parameters | Extinction correction: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) |
0 restraints | Extinction coefficient: 0 |
BaO11V6 | Z = 2 |
Mr = 619 | Mo Kα radiation |
Hexagonal, P63mc | µ = 12.38 mm−1 |
a = 5.739 (4) Å | T = 293 K |
c = 13.144 (4) Å | 0.1 × 0.08 × 0.06 mm |
V = 374.9 (4) Å3 |
IPDS-2T diffractometer | 292 independent reflections |
Absorption correction: numerical Jana2006 (Petricek, Dusek & Palatinus, 2000) | 128 reflections with I > 3σ(I) |
Tmin = 0.177, Tmax = 0.219 | Rint = 0.083 |
1534 measured reflections |
R[F2 > 2σ(F2)] = 0.027 | 17 parameters |
wR(F2) = 0.027 | 0 restraints |
S = 0.69 | Δρmax = 1.61 e Å−3 |
292 reflections | Δρmin = −1.41 e Å−3 |
Experimental. 5.82 GPa. In situ single-crystal diffraction; Almax type diamond anvil cell; pressure medium: 1:1 pentane:isopentane; Stoe IPDS2 T; 341 Frames; δeltaοmega=2°; time per frame = 5 minutes. |
Refinement. All atoms treated isotropically. Displacement parameters of V2a/V2b, O1a/O1b and O3a/O3b restricted to be equal. Oxygen atoms restricted in accordance with centrosymmetric symmetry. Inversion twinning not taken into account due to low number of Friedel pairs. |
x | y | z | Uiso*/Ueq | ||
Baa | 0.333333 | 0.666667 | 0.25 | 0.0061 (5)* | |
V1a | 0.4895 (5) | 0.9789 (10) | 0.5058 (5) | 0.0070 (6)* | |
V2a | 0 | 0 | 0.3653 (6) | 0.0025 (8)* | |
V2b | 0 | 0 | 0.1572 (6) | 0.0025 (8)* | |
V3a | 0.333333 | 0.666667 | 0.7644 (5) | 0.011 (2)* | |
O1a | 0.1732 (12) | 0.346 (2) | 0.4205 (4) | 0.0101 (15)* | |
O1b | 0.1732 (12) | 0.346 (2) | 0.0795 (4) | 0.0101 (15)* | |
O2a | 0.1484 (12) | 0.297 (2) | 0.75 | 0.002 (2)* | |
O3a | 0.333333 | 0.666667 | 0.9087 (7) | 0.014 (3)* | |
O3b | 0.333333 | 0.666667 | −0.4087 (7) | 0.014 (3)* |
Baa—O1a | 2.749 (8) | V2b—O2av | 1.914 (10) |
Baa—O1ai | 2.749 (8) | V2b—O2avii | 1.914 (12) |
Baa—O1aii | 2.749 (9) | V3a—O2a | 1.848 (12) |
Baa—O1b | 2.749 (8) | V3a—O2ai | 1.848 (12) |
Baa—O1bi | 2.749 (8) | V3a—O2aii | 1.848 (14) |
Baa—O1bii | 2.749 (9) | V3a—O3a | 1.896 (11) |
Baa—O2aiii | 2.875 (11) | V3a—O3bxii | 2.275 (11) |
Baa—O2aiv | 2.875 (10) | O1a—O1axiii | 2.981 (14) |
Baa—O2av | 2.875 (17) | O1a—O1ai | 2.758 (14) |
Baa—O2avi | 2.875 (17) | O1a—O1axiv | 2.981 (17) |
Baa—O2avii | 2.875 (10) | O1a—O1aii | 2.758 (17) |
Baa—O2aviii | 2.875 (11) | O1a—O1bxvi | 2.708 (15) |
V1a—V1ai | 2.688 (8) | O1a—O1bxvii | 2.708 (11) |
V1a—V1aii | 2.688 (8) | O1a—O2av | 2.760 (14) |
V1a—O1ai | 1.931 (16) | O1a—O2avii | 2.760 (9) |
V1a—O1aii | 1.931 (12) | O1a—O3aiii | 2.874 (10) |
V1a—O1bix | 1.942 (16) | O1a—O3aiv | 2.874 (10) |
V1a—O1bx | 1.942 (12) | O1a—O3bxii | 2.753 (11) |
V1a—O3axi | 2.175 (8) | O1b—O1bxiii | 2.981 (14) |
V1a—O3bxii | 1.916 (8) | O1b—O1bi | 2.758 (14) |
V2a—V2b | 2.735 (11) | O1b—O1bxiv | 2.981 (17) |
V2a—O1a | 1.868 (12) | O1b—O1bii | 2.758 (17) |
V2a—O1axiii | 1.868 (12) | O1b—O2av | 2.760 (14) |
V2a—O1axiv | 1.868 (14) | O1b—O2avii | 2.760 (9) |
V2a—O2axv | 2.114 (10) | O1b—O3axviii | 2.753 (11) |
V2a—O2av | 2.114 (10) | O1b—O3bxix | 2.874 (10) |
V2a—O2avii | 2.114 (12) | O1b—O3bxx | 2.874 (10) |
V2b—O1b | 2.001 (11) | O2a—O2axiii | 2.554 (14) |
V2b—O1bxiii | 2.001 (11) | O2a—O2axiv | 2.554 (18) |
V2b—O1bxiv | 2.001 (13) | O2a—O3a | 2.780 (10) |
V2b—O2axv | 1.914 (10) | O2a—O3bxii | 2.780 (10) |
O1ai—V1a—O1aii | 91.1 (5) | O1bxiii—V2b—O2avii | 89.6 (5) |
O1ai—V1a—O1bix | 172.3 (6) | O1bxiv—V2b—O2axv | 89.6 (4) |
O1ai—V1a—O1bx | 88.7 (5) | O1bxiv—V2b—O2av | 89.6 (5) |
O1ai—V1a—O3axi | 88.6 (4) | O1bxiv—V2b—O2avii | 171.1 (5) |
O1ai—V1a—O3bxii | 91.4 (4) | O2axv—V2b—O2av | 83.7 (4) |
O1aii—V1a—O1bix | 88.7 (5) | O2axv—V2b—O2avii | 83.7 (5) |
O1aii—V1a—O1bx | 172.3 (4) | O2av—V2b—O2avii | 83.7 (6) |
O1aii—V1a—O3axi | 88.6 (3) | O2a—V3a—O2ai | 119.0 (6) |
O1aii—V1a—O3bxii | 91.4 (3) | O2a—V3a—O2aii | 119.0 (4) |
O1bix—V1a—O1bx | 90.5 (5) | O2a—V3a—O3a | 95.9 (2) |
O1bix—V1a—O3axi | 83.7 (4) | O2a—V3a—O3bxii | 84.1 (2) |
O1bix—V1a—O3bxii | 96.3 (4) | O2ai—V3a—O2aii | 119.0 (6) |
O1bx—V1a—O3axi | 83.7 (3) | O2ai—V3a—O3a | 95.9 (2) |
O1bx—V1a—O3bxii | 96.3 (4) | O2ai—V3a—O3bxii | 84.1 (2) |
O3axi—V1a—O3bxii | 180 | O2aii—V3a—O3a | 95.9 (2) |
O1a—V2a—O1axiii | 105.9 (5) | O2aii—V3a—O3bxii | 84.1 (2) |
O1a—V2a—O1axiv | 105.9 (4) | O3a—V3a—O3bxii | 180 |
O1a—V2a—O2axv | 157.1 (5) | V1ai—O1a—V1aii | 88.2 (4) |
O1a—V2a—O2av | 87.5 (4) | V1ai—O1a—V2a | 127.9 (3) |
O1a—V2a—O2avii | 87.5 (3) | V1aii—O1a—V2a | 127.9 (7) |
O1axiii—V2a—O1axiv | 105.9 (6) | V1axxi—O1b—V1axxii | 103.5 (4) |
O1axiii—V2a—O2axv | 87.5 (3) | V1axxi—O1b—V2b | 124.7 (3) |
O1axiii—V2a—O2av | 157.1 (5) | V1axxii—O1b—V2b | 124.7 (7) |
O1axiii—V2a—O2avii | 87.5 (5) | V2axxiii—O2a—V2bxxiii | 85.4 (5) |
O1axiv—V2a—O2axv | 87.5 (4) | V2axxiii—O2a—V3a | 128.4 (3) |
O1axiv—V2a—O2av | 87.5 (5) | V2bxxiii—O2a—V3a | 146.3 (4) |
O1axiv—V2a—O2avii | 157.1 (5) | V1axxiv—O3a—V1axxv | 89.0 (3) |
O2axv—V2a—O2av | 74.3 (4) | V1axxiv—O3a—V1axxvi | 89.0 (3) |
O2axv—V2a—O2avii | 74.3 (4) | V1axxiv—O3a—V3a | 125.9 (2) |
O2av—V2a—O2avii | 74.3 (6) | V1axxv—O3a—V1axxvi | 89.0 (4) |
O1b—V2b—O1bxiii | 96.3 (5) | V1axxv—O3a—V3a | 125.9 (2) |
O1b—V2b—O1bxiv | 96.3 (4) | V1axxvi—O3a—V3a | 125.9 (3) |
O1b—V2b—O2axv | 171.1 (5) | V1axviii—O3b—V1axxvii | 89.1 (4) |
O1b—V2b—O2av | 89.6 (4) | V1axviii—O3b—V1axxviii | 89.1 (4) |
O1b—V2b—O2avii | 89.6 (3) | V1axviii—O3b—V3axviii | 125.9 (3) |
O1bxiii—V2b—O1bxiv | 96.3 (6) | V1axxvii—O3b—V1axxviii | 89.1 (4) |
O1bxiii—V2b—O2axv | 89.6 (3) | V1axxvii—O3b—V3axviii | 125.9 (3) |
O1bxiii—V2b—O2av | 171.1 (5) | V1axxviii—O3b—V3axviii | 125.9 (3) |
Symmetry codes: (i) −y+1, x−y+1, z; (ii) −x+y, −x+1, z; (iii) −x, −y+1, z−1/2; (iv) −x+1, −y+1, z−1/2; (v) y, −x+y, z−1/2; (vi) y, −x+y+1, z−1/2; (vii) x−y, x, z−1/2; (viii) x−y+1, x+1, z−1/2; (ix) y, −x+y+1, z+1/2; (x) x−y+1, x+1, z+1/2; (xi) −x+1, −y+2, z−1/2; (xii) x, y, z+1; (xiii) −y, x−y, z; (xiv) −x+y, −x, z; (xv) −x, −y, z−1/2; (xvi) y, −x+y, z+1/2; (xvii) x−y, x, z+1/2; (xviii) x, y, z−1; (xix) −x, −y+1, z+1/2; (xx) −x+1, −y+1, z+1/2; (xxi) y−1, −x+y, z−1/2; (xxii) x−y+1, x, z−1/2; (xxiii) −x, −y, z+1/2; (xxiv) −x+1, −y+2, z+1/2; (xxv) y−1, −x+y, z+1/2; (xxvi) x−y+1, x, z+1/2; (xxvii) −y+1, x−y+1, z−1; (xxviii) −x+y, −x+1, z−1. |
Experimental details
(I) | (II) | (III) | (IV) | |
Crystal data | ||||
Chemical formula | BaO11V6 | BaO11V6 | BaO11V6 | BaO11V6 |
Mr | 619 | 619 | 619 | 619 |
Crystal system, space group | Hexagonal, P63/mmc | Hexagonal, P63/mmc | Hexagonal, P63mc | Hexagonal, P63mc |
Temperature (K) | 293 | 293 | 293 | 293 |
a, c (Å) | 5.797 (3), 13.301 (3) | 5.785 (3), 13.266 (4) | 5.775 (3), 13.238 (4) | 5.763 (3), 13.206 (4) |
V (Å3) | 387.1 (3) | 384.5 (3) | 382.3 (3) | 379.8 (3) |
Z | 2 | 2 | 2 | 2 |
Radiation type | Mo Kα | Mo Kα | Mo Kα | Mo Kα |
µ (mm−1) | 11.99 | 12.07 | 12.14 | 12.22 |
Crystal size (mm) | 0.1 × 0.08 × 0.06 | 0.1 × 0.08 × 0.06 | 0.1 × 0.08 × 0.06 | 0.1 × 0.08 × 0.06 |
Data collection | ||||
Diffractometer | STOE-IPDS2T diffractometer | IPDS2T diffractometer | IPDS2T diffractometer | ? |
Absorption correction | Numerical Jana2006 | Numerical Jana2006 | Numerical Jana2006 | Numerical Jana2006 (Petricek, Dusek & Palatinus, 2000) |
Tmin, Tmax | 0.176, 0.218 | 0.172, 0.218 | 0.173, 0.218 | 0.173, 0.219 |
No. of measured, independent and observed [I > 3σ(I)] reflections | 1209, 139, 102 | 1189, 164, 84 | 1016, 229, 108 | 1486, 283, 140 |
Rint | 0.063 | 0.065 | 0.062 | 0.08 |
(sin θ/λ)max (Å−1) | 0.669 | 0.671 | 0.660 | 0.661 |
Refinement | ||||
R[F2 > 2σ(F2)], wR(F2), S | 0.037, 0.031, 1.39 | 0.032, 0.032, 1.02 | 0.028, 0.025, 0.75 | 0.027, 0.027, 0.77 |
No. of reflections | 139 | 164 | 229 | 283 |
No. of parameters | 13 | 13 | 17 | 17 |
Δρmax, Δρmin (e Å−3) | 1.66, −2.13 | 2.05, −2.78 | 2.69, −1.92 | 0.89, −0.85 |
(V) | (VI) | (VII) | |
Crystal data | |||
Chemical formula | BaO11V6 | BaO11V6 | BaO11V6 |
Mr | 619 | 619 | 619 |
Crystal system, space group | Hexagonal, P63mc | Hexagonal, P63mc | Hexagonal, P63mc |
Temperature (K) | 293 | 293 | 293 |
a, c (Å) | 5.754 (3), 13.182 (4) | 5.746 (3), 13.160 (4) | 5.739 (4), 13.144 (4) |
V (Å3) | 378.0 (3) | 376.3 (3) | 374.9 (4) |
Z | 2 | 2 | 2 |
Radiation type | Mo Kα | Mo Kα | Mo Kα |
µ (mm−1) | 12.28 | 12.34 | 12.38 |
Crystal size (mm) | 0.1 × 0.08 × 0.06 | 0.1 × 0.08 × 0.06 | 0.1 × 0.08 × 0.06 |
Data collection | |||
Diffractometer | IPDS2T diffractometer | IPDS2T diffractometer | IPDS2T diffractometer |
Absorption correction | Numerical Jana2006 (Petricek, Dusek & Palatinus, 2000) | Numerical Jana2006 (Petricek, Dusek & Palatinus, 2000) | Numerical Jana2006 (Petricek, Dusek & Palatinus, 2000) |
Tmin, Tmax | 0.173, 0.216 | 0.174, 0.219 | 0.177, 0.219 |
No. of measured, independent and observed [I > 3σ(I)] reflections | 1506, 255, 150 | 1919, 319, 179 | 1534, 292, 128 |
Rint | 0.069 | 0.072 | 0.083 |
(sin θ/λ)max (Å−1) | 0.628 | 0.664 | 0.668 |
Refinement | |||
R[F2 > 2σ(F2)], wR(F2), S | 0.032, 0.028, 0.95 | 0.031, 0.028, 0.92 | 0.027, 0.027, 0.69 |
No. of reflections | 255 | 319 | 292 |
No. of parameters | 17 | 17 | 17 |
Δρmax, Δρmin (e Å−3) | 1.17, −0.77 | 0.91, −0.85 | 1.61, −1.41 |
Computer programs: X-AREA, Jana2006; Absorb V6.1, Jana2006, Absorb V6.1, Jana2006 (Petricek, Dusek & Palatinus, 2006).
Ba—V3i | 3.347 (5) | V2—O1xxvi | 1.947 (10) |
Ba—V3ii | 3.3469 (17) | V2—O1xxvii | 1.947 (11) |
Ba—V3iii | 3.347 (5) | V2—O1xxv | 3.458 (7) |
Ba—O1 | 2.781 (7) | V2—O1xxviii | 3.458 (7) |
Ba—O1iv | 2.781 (7) | V2—O1xxix | 3.458 (8) |
Ba—O1v | 2.781 (8) | V2—O2xvii | 2.036 (10) |
Ba—O1vi | 2.781 (7) | V2—O2ix | 2.036 (10) |
Ba—O1vii | 2.781 (7) | V2—O2xi | 2.036 (12) |
Ba—O1viii | 2.781 (8) | V2—O3xvii | 3.429 (5) |
Ba—O2i | 2.905 (12) | V2—O3i | 3.429 (3) |
Ba—O2ii | 2.905 (11) | V2—O3ii | 3.429 (5) |
Ba—O2ix | 2.905 (18) | V3—O2 | 1.863 (13) |
Ba—O2x | 2.905 (19) | V3—O2iv | 1.863 (13) |
Ba—O2xi | 2.905 (10) | V3—O2v | 1.863 (16) |
Ba—O2xii | 2.905 (11) | V3—O3 | 2.140 (10) |
V1—V1xiii | 2.898 (5) | V3—O3xxx | 2.140 (10) |
V1—V1xiv | 2.898 (5) | O1—O1xxvi | 3.011 (12) |
V1—V1xv | 2.898 (3) | O1—O1iv | 2.786 (12) |
V1—V1xvi | 2.898 (3) | O1—O1xxvii | 3.011 (15) |
V1—V2xvii | 3.483 (3) | O1—O1v | 2.786 (15) |
V1—V2xviii | 3.483 (3) | O1—O1xxv | 2.737 (12) |
V1—V2xix | 3.483 (3) | O1—O1xxix | 2.737 (8) |
V1—V2xx | 3.483 (3) | O1—O2ix | 2.791 (14) |
V1—O1ii | 3.448 (11) | O1—O2xi | 2.791 (10) |
V1—O1ix | 1.952 (13) | O1—O3i | 2.902 (9) |
V1—O1xxi | 1.952 (10) | O1—O3ii | 2.902 (9) |
V1—O1xx | 1.952 (10) | O1—O3xxx | 2.759 (11) |
V1—O1xxii | 3.448 (11) | O2—O2xxvi | 2.571 (15) |
V1—O1xxiii | 1.952 (5) | O2—O2iv | 3.226 (15) |
V1—O3xxiv | 2.050 (6) | O2—O2xxvii | 2.571 (19) |
V1—O3xxv | 2.050 (6) | O2—O2v | 3.23 (2) |
V2—V2xix | 2.787 (4) | O2—O3 | 2.837 (11) |
V2—O1 | 1.947 (10) | O2—O3xxx | 2.837 (11) |
O1ix—V1—O1xxi | 91.0 (4) | O1xxvii—V2—O2xi | 163.5 (4) |
O1ix—V1—O1xx | 180 | O2xvii—V2—O2ix | 78.3 (4) |
O1ix—V1—O1xxiii | 89.0 (4) | O2xvii—V2—O2xi | 78.3 (4) |
O1ix—V1—O3xxiv | 92.9 (3) | O2ix—V2—O2xi | 78.3 (6) |
O1ix—V1—O3xxv | 87.1 (3) | O2—V3—O2iv | 120.0 (7) |
O1xxi—V1—O1xx | 89.0 (4) | O2—V3—O2v | 120.0 (4) |
O1xxi—V1—O1xxiii | 180 | O2—V3—O3 | 90 |
O1xxi—V1—O3xxiv | 92.9 (2) | O2—V3—O3xxx | 90 |
O1xxi—V1—O3xxv | 87.1 (2) | O2iv—V3—O2v | 120.0 (6) |
O1xx—V1—O1xxiii | 91.0 (4) | O2iv—V3—O3 | 90 |
O1xx—V1—O3xxiv | 87.1 (2) | O2iv—V3—O3xxx | 90 |
O1xx—V1—O3xxv | 92.9 (2) | O2v—V3—O3 | 90 |
O1xxiii—V1—O3xxiv | 87.1 (3) | O2v—V3—O3xxx | 90 |
O1xxiii—V1—O3xxv | 92.9 (3) | O3—V3—O3xxx | 180 |
O3xxiv—V1—O3xxv | 180 | V1xxxi—O1—V1xxxii | 95.8 (3) |
O1—V2—O1xxvi | 101.3 (4) | V1xxxi—O1—V2 | 126.6 (3) |
O1—V2—O1xxvii | 101.3 (3) | V1xxxii—O1—V2 | 126.6 (6) |
O1—V2—O2xvii | 163.5 (3) | V2xxxiii—O2—V2xxv | 86.4 (5) |
O1—V2—O2ix | 89.0 (4) | V2xxxiii—O2—V3 | 136.8 (3) |
O1—V2—O2xi | 89.0 (3) | V2xxv—O2—V3 | 136.8 (3) |
O1xxvi—V2—O1xxvii | 101.3 (5) | V1xxxiv—O3—V1xxxv | 89.9 (3) |
O1xxvi—V2—O2xvii | 89.0 (3) | V1xxxiv—O3—V1xxxvi | 89.9 (3) |
O1xxvi—V2—O2ix | 163.5 (3) | V1xxxiv—O3—V3 | 125.3 (2) |
O1xxvi—V2—O2xi | 89.0 (5) | V1xxxv—O3—V1xxxvi | 89.9 (3) |
O1xxvii—V2—O2xvii | 89.0 (4) | V1xxxv—O3—V3 | 125.3 (2) |
O1xxvii—V2—O2ix | 89.0 (6) | V1xxxvi—O3—V3 | 125.3 (2) |
Symmetry codes: (i) −x, −y+1, z−1/2; (ii) −x+1, −y+1, z−1/2; (iii) −x+1, −y+2, z−1/2; (iv) −y+1, x−y+1, z; (v) −x+y, −x+1, z; (vi) −y+1, −x+1, −z+1/2; (vii) −x+y, y, −z+1/2; (viii) x, x−y+1, −z+1/2; (ix) y, −x+y, z−1/2; (x) y, −x+y+1, z−1/2; (xi) x−y, x, z−1/2; (xii) x−y+1, x+1, z−1/2; (xiii) −y, x−y−1, z; (xiv) −y+1, x−y, z; (xv) −x+y+1, −x, z; (xvi) −x+y+1, −x+1, z; (xvii) −x, −y, z−1/2; (xviii) −x+1, −y, z−1/2; (xix) −y, −x, −z+1/2; (xx) −y+1, −x, −z+1/2; (xxi) x−y+1, x, z−1/2; (xxii) −x+y, y−1, −z+1/2; (xxiii) x, x−y, −z+1/2; (xxiv) x, y−1, z−1; (xxv) y, x, −z+1; (xxvi) −y, x−y, z; (xxvii) −x+y, −x, z; (xxviii) x−y, −y, −z+1; (xxix) −x, −x+y, −z+1; (xxx) −y+1, −x+1, −z+3/2; (xxxi) y, −x+y+1, z+1/2; (xxxii) x−y, x, z+1/2; (xxxiii) −x, −y, z+1/2; (xxxiv) x, y+1, z+1; (xxxv) −y, x−y, z+1; (xxxvi) −x+y+1, −x+1, z+1. |
Ba—V3i | 3.340 (5) | V2—O1xxvi | 1.948 (13) |
Ba—V3ii | 3.3400 (17) | V2—O1xxvii | 1.948 (16) |
Ba—V3iii | 3.340 (5) | V2—O1xxv | 3.440 (9) |
Ba—O1 | 2.787 (10) | V2—O1xxviii | 3.440 (9) |
Ba—O1iv | 2.787 (10) | V2—O1xxix | 3.440 (11) |
Ba—O1v | 2.787 (11) | V2—O2xvii | 2.023 (13) |
Ba—O1vi | 2.787 (10) | V2—O2ix | 2.023 (13) |
Ba—O1vii | 2.787 (10) | V2—O2xi | 2.023 (16) |
Ba—O1viii | 2.787 (11) | V2—O3xvii | 3.421 (5) |
Ba—O2i | 2.899 (16) | V2—O3i | 3.421 (3) |
Ba—O2ii | 2.899 (14) | V2—O3ii | 3.421 (5) |
Ba—O2ix | 2.90 (2) | V3—O2 | 1.865 (18) |
Ba—O2x | 2.90 (3) | V3—O2iv | 1.865 (18) |
Ba—O2xi | 2.899 (12) | V3—O2v | 1.87 (2) |
Ba—O2xii | 2.899 (14) | V3—O3 | 2.125 (11) |
V1—V1xiii | 2.892 (5) | V3—O3xxx | 2.125 (11) |
V1—V1xiv | 2.892 (5) | O1—O1xxvi | 2.999 (16) |
V1—V1xv | 2.892 (3) | O1—O1iv | 2.786 (16) |
V1—V1xvi | 2.892 (3) | O1—O1xxvii | 3.00 (2) |
V1—V2xvii | 3.478 (3) | O1—O1v | 2.79 (2) |
V1—V2xviii | 3.478 (3) | O1—O1xxv | 2.706 (16) |
V1—V2xix | 3.478 (3) | O1—O1xxix | 2.706 (9) |
V1—V2xx | 3.478 (3) | O1—O2ix | 2.793 (19) |
V1—O1ii | 3.439 (14) | O1—O2xi | 2.793 (12) |
V1—O1ix | 1.942 (18) | O1—O3i | 2.897 (12) |
V1—O1xxi | 1.942 (14) | O1—O3ii | 2.897 (12) |
V1—O1xx | 1.942 (14) | O1—O3xxx | 2.750 (13) |
V1—O1xxii | 3.439 (14) | O2—O2xxvi | 2.55 (2) |
V1—O1xxiii | 1.942 (7) | O2—O2iv | 3.23 (2) |
V1—O3xxiv | 2.051 (7) | O2—O2xxvii | 2.55 (3) |
V1—O3xxv | 2.051 (7) | O2—O2v | 3.23 (3) |
V2—V2xix | 2.769 (5) | O2—O3 | 2.828 (14) |
V2—O1 | 1.948 (13) | O2—O3xxx | 2.828 (14) |
O1ix—V1—O1xxi | 91.7 (6) | O1xxvii—V2—O2xi | 164.1 (5) |
O1ix—V1—O1xx | 180 | O2xvii—V2—O2ix | 78.3 (5) |
O1ix—V1—O1xxiii | 88.3 (6) | O2xvii—V2—O2xi | 78.3 (6) |
O1ix—V1—O3xxiv | 93.0 (4) | O2ix—V2—O2xi | 78.3 (8) |
O1ix—V1—O3xxv | 87.0 (4) | O2—V3—O2iv | 120.0 (9) |
O1xxi—V1—O1xx | 88.3 (6) | O2—V3—O2v | 120.0 (6) |
O1xxi—V1—O1xxiii | 180 | O2—V3—O3 | 90 |
O1xxi—V1—O3xxiv | 93.0 (3) | O2—V3—O3xxx | 90 |
O1xxi—V1—O3xxv | 87.0 (3) | O2iv—V3—O2v | 120.0 (9) |
O1xx—V1—O1xxiii | 91.7 (6) | O2iv—V3—O3 | 90 |
O1xx—V1—O3xxiv | 87.0 (3) | O2iv—V3—O3xxx | 90 |
O1xx—V1—O3xxv | 93.0 (3) | O2v—V3—O3 | 90 |
O1xxiii—V1—O3xxiv | 87.0 (4) | O2v—V3—O3xxx | 90 |
O1xxiii—V1—O3xxv | 93.0 (4) | O3—V3—O3xxx | 180 |
O3xxiv—V1—O3xxv | 180 | V1xxxi—O1—V1xxxii | 96.3 (4) |
O1—V2—O1xxvi | 100.7 (5) | V1xxxi—O1—V2 | 126.8 (4) |
O1—V2—O1xxvii | 100.7 (4) | V1xxxii—O1—V2 | 126.8 (8) |
O1—V2—O2xvii | 164.1 (4) | V2xxxiii—O2—V2xxv | 86.4 (7) |
O1—V2—O2ix | 89.4 (5) | V2xxxiii—O2—V3 | 136.8 (4) |
O1—V2—O2xi | 89.4 (4) | V2xxv—O2—V3 | 136.8 (4) |
O1xxvi—V2—O1xxvii | 100.7 (6) | V1xxxiv—O3—V1xxxv | 89.7 (4) |
O1xxvi—V2—O2xvii | 89.4 (4) | V1xxxiv—O3—V1xxxvi | 89.7 (4) |
O1xxvi—V2—O2ix | 164.1 (4) | V1xxxiv—O3—V3 | 125.5 (2) |
O1xxvi—V2—O2xi | 89.4 (7) | V1xxxv—O3—V1xxxvi | 89.7 (4) |
O1xxvii—V2—O2xvii | 89.4 (5) | V1xxxv—O3—V3 | 125.5 (2) |
O1xxvii—V2—O2ix | 89.4 (8) | V1xxxvi—O3—V3 | 125.5 (2) |
Symmetry codes: (i) −x, −y+1, z−1/2; (ii) −x+1, −y+1, z−1/2; (iii) −x+1, −y+2, z−1/2; (iv) −y+1, x−y+1, z; (v) −x+y, −x+1, z; (vi) −y+1, −x+1, −z+1/2; (vii) −x+y, y, −z+1/2; (viii) x, x−y+1, −z+1/2; (ix) y, −x+y, z−1/2; (x) y, −x+y+1, z−1/2; (xi) x−y, x, z−1/2; (xii) x−y+1, x+1, z−1/2; (xiii) −y, x−y−1, z; (xiv) −y+1, x−y, z; (xv) −x+y+1, −x, z; (xvi) −x+y+1, −x+1, z; (xvii) −x, −y, z−1/2; (xviii) −x+1, −y, z−1/2; (xix) −y, −x, −z+1/2; (xx) −y+1, −x, −z+1/2; (xxi) x−y+1, x, z−1/2; (xxii) −x+y, y−1, −z+1/2; (xxiii) x, x−y, −z+1/2; (xxiv) x, y−1, z−1; (xxv) y, x, −z+1; (xxvi) −y, x−y, z; (xxvii) −x+y, −x, z; (xxviii) x−y, −y, −z+1; (xxix) −x, −x+y, −z+1; (xxx) −y+1, −x+1, −z+3/2; (xxxi) y, −x+y+1, z+1/2; (xxxii) x−y, x, z+1/2; (xxxiii) −x, −y, z+1/2; (xxxiv) x, y+1, z+1; (xxxv) −y, x−y, z+1; (xxxvi) −x+y+1, −x+1, z+1. |
Baa—O1a | 2.780 (8) | V2b—O2axvii | 1.941 (14) |
Baa—O1ai | 2.780 (8) | V2b—O2av | 1.941 (14) |
Baa—O1aii | 2.780 (9) | V2b—O2avii | 1.941 (15) |
Baa—O1b | 2.780 (8) | V3a—O2a | 1.883 (13) |
Baa—O1bi | 2.780 (8) | V3a—O2ai | 1.883 (13) |
Baa—O1bii | 2.780 (9) | V3a—O2aii | 1.882 (16) |
Baa—O2aiii | 2.895 (12) | V3a—O3a | 2.001 (17) |
Baa—O2aiv | 2.895 (10) | V3a—O3bxiv | 2.242 (17) |
Baa—O2av | 2.895 (18) | O1a—O1axv | 2.965 (13) |
Baa—O2avi | 2.895 (19) | O1a—O1ai | 2.810 (13) |
Baa—O2avii | 2.895 (10) | O1a—O1axvi | 2.965 (17) |
Baa—O2aviii | 2.895 (11) | O1a—O1aii | 2.810 (17) |
V1a—V1ai | 2.817 (12) | O1a—O1bxviii | 2.713 (14) |
V1a—V1aix | 2.958 (12) | O1a—O1bxix | 2.713 (11) |
V1a—V1aii | 2.817 (15) | O1a—O2av | 2.766 (14) |
V1a—V1ax | 2.958 (15) | O1a—O2avii | 2.766 (9) |
V1a—O1ai | 1.983 (17) | O1a—O3aiii | 2.891 (10) |
V1a—O1aii | 1.983 (12) | O1a—O3aiv | 2.891 (10) |
V1a—O1bxi | 1.927 (18) | O1a—O3bxiv | 2.766 (11) |
V1a—O1bxii | 1.927 (12) | O1b—O1bxv | 2.965 (13) |
V1a—O3axiii | 2.130 (11) | O1b—O1bi | 2.810 (13) |
V1a—O3bxiv | 1.965 (11) | O1b—O1bxvi | 2.965 (17) |
V2a—V2b | 2.76 (2) | O1b—O1bii | 2.810 (17) |
V2a—O1a | 1.883 (12) | O1b—O2av | 2.766 (14) |
V2a—O1axv | 1.883 (12) | O1b—O2avii | 2.766 (9) |
V2a—O1axvi | 1.883 (14) | O1b—O3axx | 2.766 (11) |
V2a—O2axvii | 2.069 (14) | O1b—O3bxxi | 2.891 (10) |
V2a—O2av | 2.069 (14) | O1b—O3bxxii | 2.891 (10) |
V2a—O2avii | 2.069 (15) | O2a—O2axv | 2.521 (15) |
V2b—O1b | 1.969 (12) | O2a—O2axvi | 2.521 (19) |
V2b—O1bxv | 1.969 (12) | O2a—O3a | 2.834 (11) |
V2b—O1bxvi | 1.969 (14) | O2a—O3bxiv | 2.834 (11) |
O1ai—V1a—O1aii | 90.2 (6) | O1bxv—V2b—O2avii | 90.1 (5) |
O1ai—V1a—O1bxi | 174.7 (7) | O1bxvi—V2b—O2axvii | 90.1 (4) |
O1ai—V1a—O1bxii | 87.8 (5) | O1bxvi—V2b—O2av | 90.1 (6) |
O1ai—V1a—O3axiii | 89.2 (4) | O1bxvi—V2b—O2avii | 168.2 (8) |
O1ai—V1a—O3bxiv | 89.0 (6) | O2axvii—V2b—O2av | 81.0 (6) |
O1aii—V1a—O1bxi | 87.8 (6) | O2axvii—V2b—O2avii | 81.0 (6) |
O1aii—V1a—O1bxii | 174.7 (5) | O2av—V2b—O2avii | 81.0 (8) |
O1aii—V1a—O3axiii | 89.2 (4) | O2a—V3a—O2ai | 119.6 (6) |
O1aii—V1a—O3bxiv | 89.0 (3) | O2a—V3a—O2aii | 119.6 (4) |
O1bxi—V1a—O1bxii | 93.6 (6) | O2a—V3a—O3a | 93.7 (4) |
O1bxi—V1a—O3axiii | 85.8 (6) | O2a—V3a—O3bxiv | 86.3 (4) |
O1bxi—V1a—O3bxiv | 95.9 (5) | O2ai—V3a—O2aii | 119.6 (6) |
O1bxii—V1a—O3axiii | 85.8 (3) | O2ai—V3a—O3a | 93.7 (4) |
O1bxii—V1a—O3bxiv | 95.9 (5) | O2ai—V3a—O3bxiv | 86.3 (4) |
O3axiii—V1a—O3bxiv | 177.4 (6) | O2aii—V3a—O3a | 93.7 (4) |
O1a—V2a—O1axv | 103.8 (6) | O2aii—V3a—O3bxiv | 86.3 (4) |
O1a—V2a—O1axvi | 103.8 (6) | O3a—V3a—O3bxiv | 180 |
O1a—V2a—O2axvii | 159.4 (8) | V1ai—O1a—V1aii | 90.5 (5) |
O1a—V2a—O2av | 88.7 (4) | V1ai—O1a—V2a | 127.6 (4) |
O1a—V2a—O2avii | 88.7 (4) | V1aii—O1a—V2a | 127.6 (7) |
O1axv—V2a—O1axvi | 103.8 (7) | V1axxiii—O1b—V1axxiv | 100.2 (5) |
O1axv—V2a—O2axvii | 88.7 (4) | V1axxiii—O1b—V2b | 126.5 (4) |
O1axv—V2a—O2av | 159.4 (8) | V1axxiv—O1b—V2b | 126.5 (7) |
O1axv—V2a—O2avii | 88.7 (5) | V2axxv—O2a—V2bxxv | 86.7 (7) |
O1axvi—V2a—O2axvii | 88.7 (4) | V2axxv—O2a—V3a | 131.0 (6) |
O1axvi—V2a—O2av | 88.7 (6) | V2bxxv—O2a—V3a | 142.2 (6) |
O1axvi—V2a—O2avii | 159.4 (8) | V1axxvi—O3a—V1axxvii | 88.0 (4) |
O2axvii—V2a—O2av | 75.1 (5) | V1axxvi—O3a—V1axxviii | 88.0 (4) |
O2axvii—V2a—O2avii | 75.1 (6) | V1axxvi—O3a—V3a | 126.7 (3) |
O2av—V2a—O2avii | 75.1 (7) | V1axxvii—O3a—V1axxviii | 88.0 (5) |
O1b—V2b—O1bxv | 97.7 (6) | V1axxvii—O3a—V3a | 126.7 (3) |
O1b—V2b—O1bxvi | 97.7 (6) | V1axxviii—O3a—V3a | 126.7 (3) |
O1b—V2b—O2axvii | 168.2 (8) | V1axx—O3b—V1axxix | 91.6 (5) |
O1b—V2b—O2av | 90.1 (4) | V1axx—O3b—V1axxx | 91.6 (5) |
O1b—V2b—O2avii | 90.1 (3) | V1axx—O3b—V3axx | 124.1 (3) |
O1bxv—V2b—O1bxvi | 97.7 (7) | V1axxix—O3b—V1axxx | 91.6 (6) |
O1bxv—V2b—O2axvii | 90.1 (3) | V1axxix—O3b—V3axx | 124.1 (3) |
O1bxv—V2b—O2av | 168.2 (8) | V1axxx—O3b—V3axx | 124.1 (4) |
Symmetry codes: (i) −y+1, x−y+1, z; (ii) −x+y, −x+1, z; (iii) −x, −y+1, z−1/2; (iv) −x+1, −y+1, z−1/2; (v) y, −x+y, z−1/2; (vi) y, −x+y+1, z−1/2; (vii) x−y, x, z−1/2; (viii) x−y+1, x+1, z−1/2; (ix) −y+2, x−y+2, z; (x) −x+y, −x+2, z; (xi) y, −x+y+1, z+1/2; (xii) x−y+1, x+1, z+1/2; (xiii) −x+1, −y+2, z−1/2; (xiv) x, y, z+1; (xv) −y, x−y, z; (xvi) −x+y, −x, z; (xvii) −x, −y, z−1/2; (xviii) y, −x+y, z+1/2; (xix) x−y, x, z+1/2; (xx) x, y, z−1; (xxi) −x, −y+1, z+1/2; (xxii) −x+1, −y+1, z+1/2; (xxiii) y−1, −x+y, z−1/2; (xxiv) x−y+1, x, z−1/2; (xxv) −x, −y, z+1/2; (xxvi) −x+1, −y+2, z+1/2; (xxvii) y−1, −x+y, z+1/2; (xxviii) x−y+1, x, z+1/2; (xxix) −y+1, x−y+1, z−1; (xxx) −x+y, −x+1, z−1. |
Baa—O1a | 2.757 (8) | V2b—O2av | 1.943 (10) |
Baa—O1ai | 2.757 (8) | V2b—O2avii | 1.943 (12) |
Baa—O1aii | 2.757 (9) | V3a—O2a | 1.842 (12) |
Baa—O1b | 2.757 (8) | V3a—O2ai | 1.842 (12) |
Baa—O1bi | 2.757 (8) | V3a—O2aii | 1.842 (15) |
Baa—O1bii | 2.757 (9) | V3a—O3a | 1.967 (12) |
Baa—O2aiii | 2.887 (11) | V3a—O3bxii | 2.232 (12) |
Baa—O2aiv | 2.887 (10) | O1a—O1axiii | 2.990 (13) |
Baa—O2av | 2.887 (17) | O1a—O1ai | 2.773 (13) |
Baa—O2avi | 2.887 (17) | O1a—O1axiv | 2.990 (16) |
Baa—O2avii | 2.887 (9) | O1a—O1aii | 2.773 (16) |
Baa—O2aviii | 2.887 (10) | O1a—O1bxvi | 2.729 (14) |
V1a—V1ai | 2.748 (8) | O1a—O1bxvii | 2.729 (10) |
V1a—V1aii | 2.748 (10) | O1a—O2av | 2.769 (13) |
V1a—O1ai | 1.945 (15) | O1a—O2avii | 2.769 (9) |
V1a—O1aii | 1.945 (11) | O1a—O3aiii | 2.886 (9) |
V1a—O1bix | 1.951 (16) | O1a—O3aiv | 2.886 (9) |
V1a—O1bx | 1.951 (11) | O1a—O3bxii | 2.769 (10) |
V1a—O3axi | 2.149 (8) | O1b—O1bxiii | 2.990 (13) |
V1a—O3bxii | 1.956 (8) | O1b—O1bi | 2.773 (13) |
V2a—V2b | 2.754 (11) | O1b—O1bxiv | 2.990 (16) |
V2a—O1a | 1.877 (11) | O1b—O1bii | 2.773 (16) |
V2a—O1axiii | 1.877 (11) | O1b—O2av | 2.769 (13) |
V2a—O1axiv | 1.877 (13) | O1b—O2avii | 2.769 (9) |
V2a—O2axv | 2.119 (10) | O1b—O3axviii | 2.769 (10) |
V2a—O2av | 2.119 (10) | O1b—O3bxix | 2.886 (9) |
V2a—O2avii | 2.119 (12) | O1b—O3bxx | 2.886 (9) |
V2b—O1b | 1.993 (11) | O2a—O2axiii | 2.581 (14) |
V2b—O1bxiii | 1.993 (11) | O2a—O2axiv | 2.581 (18) |
V2b—O1bxiv | 1.993 (12) | O2a—O3a | 2.790 (10) |
V2b—O2axv | 1.943 (10) | O2a—O3bxii | 2.790 (10) |
O1ai—V1a—O1aii | 90.9 (5) | O1bxiii—V2b—O2avii | 89.4 (5) |
O1ai—V1a—O1bix | 174.3 (6) | O1bxiv—V2b—O2axv | 89.4 (4) |
O1ai—V1a—O1bx | 88.9 (5) | O1bxiv—V2b—O2av | 89.4 (5) |
O1ai—V1a—O3axi | 89.5 (4) | O1bxiv—V2b—O2avii | 170.1 (5) |
O1ai—V1a—O3bxii | 90.4 (5) | O2axv—V2b—O2av | 83.2 (4) |
O1aii—V1a—O1bix | 88.9 (5) | O2axv—V2b—O2avii | 83.2 (4) |
O1aii—V1a—O1bx | 174.3 (4) | O2av—V2b—O2avii | 83.2 (6) |
O1aii—V1a—O3axi | 89.5 (3) | O2a—V3a—O2ai | 119.5 (6) |
O1aii—V1a—O3bxii | 90.4 (3) | O2a—V3a—O2aii | 119.5 (4) |
O1bix—V1a—O1bx | 90.6 (5) | O2a—V3a—O3a | 94.1 (3) |
O1bix—V1a—O3axi | 84.8 (4) | O2a—V3a—O3bxii | 85.9 (3) |
O1bix—V1a—O3bxii | 95.2 (4) | O2ai—V3a—O2aii | 119.5 (6) |
O1bx—V1a—O3axi | 84.8 (3) | O2ai—V3a—O3a | 94.1 (3) |
O1bx—V1a—O3bxii | 95.2 (4) | O2ai—V3a—O3bxii | 85.9 (3) |
O3axi—V1a—O3bxii | 179.9 (4) | O2aii—V3a—O3a | 94.1 (3) |
O1a—V2a—O1axiii | 105.6 (5) | O2aii—V3a—O3bxii | 85.9 (3) |
O1a—V2a—O1axiv | 105.6 (4) | O3a—V3a—O3bxii | 180 |
O1a—V2a—O2axv | 157.8 (5) | V1ai—O1a—V1aii | 89.9 (4) |
O1a—V2a—O2av | 87.5 (4) | V1ai—O1a—V2a | 127.4 (3) |
O1a—V2a—O2avii | 87.5 (3) | V1aii—O1a—V2a | 127.4 (7) |
O1axiii—V2a—O1axiv | 105.6 (6) | V1axxi—O1b—V1axxii | 101.2 (4) |
O1axiii—V2a—O2axv | 87.5 (3) | V1axxi—O1b—V2b | 125.5 (3) |
O1axiii—V2a—O2av | 157.8 (5) | V1axxii—O1b—V2b | 125.5 (7) |
O1axiii—V2a—O2avii | 87.5 (5) | V2axxiii—O2a—V2bxxiii | 85.3 (5) |
O1axiv—V2a—O2axv | 87.5 (4) | V2axxiii—O2a—V3a | 130.6 (4) |
O1axiv—V2a—O2av | 87.5 (5) | V2bxxiii—O2a—V3a | 144.2 (4) |
O1axiv—V2a—O2avii | 157.8 (5) | V1axxiv—O3a—V1axxv | 89.1 (3) |
O2axv—V2a—O2av | 75.0 (4) | V1axxiv—O3a—V1axxvi | 89.1 (3) |
O2axv—V2a—O2avii | 75.0 (4) | V1axxiv—O3a—V3a | 125.9 (2) |
O2av—V2a—O2avii | 75.0 (6) | V1axxv—O3a—V1axxvi | 89.1 (4) |
O1b—V2b—O1bxiii | 97.2 (4) | V1axxv—O3a—V3a | 125.9 (2) |
O1b—V2b—O1bxiv | 97.2 (4) | V1axxvi—O3a—V3a | 125.9 (3) |
O1b—V2b—O2axv | 170.1 (5) | V1axviii—O3b—V1axxvii | 89.2 (4) |
O1b—V2b—O2av | 89.4 (4) | V1axviii—O3b—V1axxviii | 89.2 (4) |
O1b—V2b—O2avii | 89.4 (3) | V1axviii—O3b—V3axviii | 125.8 (3) |
O1bxiii—V2b—O1bxiv | 97.2 (5) | V1axxvii—O3b—V1axxviii | 89.2 (4) |
O1bxiii—V2b—O2axv | 89.4 (3) | V1axxvii—O3b—V3axviii | 125.8 (3) |
O1bxiii—V2b—O2av | 170.1 (5) | V1axxviii—O3b—V3axviii | 125.8 (3) |
Symmetry codes: (i) −y+1, x−y+1, z; (ii) −x+y, −x+1, z; (iii) −x, −y+1, z−1/2; (iv) −x+1, −y+1, z−1/2; (v) y, −x+y, z−1/2; (vi) y, −x+y+1, z−1/2; (vii) x−y, x, z−1/2; (viii) x−y+1, x+1, z−1/2; (ix) y, −x+y+1, z+1/2; (x) x−y+1, x+1, z+1/2; (xi) −x+1, −y+2, z−1/2; (xii) x, y, z+1; (xiii) −y, x−y, z; (xiv) −x+y, −x, z; (xv) −x, −y, z−1/2; (xvi) y, −x+y, z+1/2; (xvii) x−y, x, z+1/2; (xviii) x, y, z−1; (xix) −x, −y+1, z+1/2; (xx) −x+1, −y+1, z+1/2; (xxi) y−1, −x+y, z−1/2; (xxii) x−y+1, x, z−1/2; (xxiii) −x, −y, z+1/2; (xxiv) −x+1, −y+2, z+1/2; (xxv) y−1, −x+y, z+1/2; (xxvi) x−y+1, x, z+1/2; (xxvii) −y+1, x−y+1, z−1; (xxviii) −x+y, −x+1, z−1. |
Baa—O1a | 2.765 (7) | V2b—O2av | 1.944 (12) |
Baa—O1ai | 2.765 (7) | V2b—O2avii | 1.944 (14) |
Baa—O1aii | 2.765 (8) | V3a—O2a | 1.847 (13) |
Baa—O1b | 2.765 (7) | V3a—O2ai | 1.847 (13) |
Baa—O1bi | 2.765 (7) | V3a—O2aii | 1.847 (15) |
Baa—O1bii | 2.765 (8) | V3a—O3a | 1.923 (11) |
Baa—O2aiii | 2.883 (11) | V3a—O3bxii | 2.251 (11) |
Baa—O2aiv | 2.883 (10) | O1a—O1axiii | 2.968 (12) |
Baa—O2av | 2.883 (17) | O1a—O1ai | 2.786 (12) |
Baa—O2avi | 2.883 (18) | O1a—O1axiv | 2.968 (16) |
Baa—O2avii | 2.883 (9) | O1a—O1aii | 2.786 (16) |
Baa—O2aviii | 2.883 (10) | O1a—O1bxvi | 2.704 (14) |
V1a—V1ai | 2.744 (8) | O1a—O1bxvii | 2.704 (10) |
V1a—V1aii | 2.744 (9) | O1a—O2av | 2.767 (14) |
V1a—O1ai | 1.947 (15) | O1a—O2avii | 2.767 (9) |
V1a—O1aii | 1.947 (12) | O1a—O3aiii | 2.882 (9) |
V1a—O1bix | 1.941 (16) | O1a—O3aiv | 2.882 (9) |
V1a—O1bx | 1.941 (11) | O1a—O3bxii | 2.769 (10) |
V1a—O3axi | 2.157 (9) | O1b—O1bxiii | 2.968 (12) |
V1a—O3bxii | 1.951 (9) | O1b—O1bi | 2.786 (12) |
V2a—V2b | 2.741 (16) | O1b—O1bxiv | 2.968 (16) |
V2a—O1a | 1.877 (11) | O1b—O1bii | 2.786 (16) |
V2a—O1axiii | 1.877 (11) | O1b—O2av | 2.767 (14) |
V2a—O1axiv | 1.877 (13) | O1b—O2avii | 2.767 (9) |
V2a—O2axv | 2.097 (12) | O1b—O3axviii | 2.769 (10) |
V2a—O2av | 2.097 (12) | O1b—O3bxix | 2.882 (9) |
V2a—O2avii | 2.097 (14) | O1b—O3bxx | 2.882 (9) |
V2b—O1b | 1.980 (11) | O2a—O2axiii | 2.568 (14) |
V2b—O1bxiii | 1.980 (11) | O2a—O2axiv | 2.568 (18) |
V2b—O1bxiv | 1.980 (13) | O2a—O3a | 2.782 (11) |
V2b—O2axv | 1.944 (12) | O2a—O3bxii | 2.782 (11) |
O1ai—V1a—O1aii | 91.3 (5) | O1bxiii—V2b—O2avii | 89.7 (5) |
O1ai—V1a—O1bix | 173.9 (6) | O1bxiv—V2b—O2axv | 89.7 (4) |
O1ai—V1a—O1bx | 88.1 (5) | O1bxiv—V2b—O2av | 89.7 (5) |
O1ai—V1a—O3axi | 89.1 (4) | O1bxiv—V2b—O2avii | 169.8 (6) |
O1ai—V1a—O3bxii | 90.5 (4) | O2axv—V2b—O2av | 82.7 (5) |
O1aii—V1a—O1bix | 88.1 (5) | O2axv—V2b—O2avii | 82.7 (5) |
O1aii—V1a—O1bx | 173.9 (5) | O2av—V2b—O2avii | 82.7 (7) |
O1aii—V1a—O3axi | 89.1 (4) | O2a—V3a—O2ai | 119.2 (6) |
O1aii—V1a—O3bxii | 90.5 (3) | O2a—V3a—O2aii | 119.2 (4) |
O1bix—V1a—O1bx | 91.7 (5) | O2a—V3a—O3a | 95.1 (2) |
O1bix—V1a—O3axi | 84.9 (4) | O2a—V3a—O3bxii | 84.9 (2) |
O1bix—V1a—O3bxii | 95.5 (4) | O2ai—V3a—O2aii | 119.2 (6) |
O1bx—V1a—O3axi | 84.9 (3) | O2ai—V3a—O3a | 95.1 (2) |
O1bx—V1a—O3bxii | 95.5 (4) | O2ai—V3a—O3bxii | 84.9 (2) |
O3axi—V1a—O3bxii | 179.4 (5) | O2aii—V3a—O3a | 95.1 (2) |
O1a—V2a—O1axiii | 104.5 (6) | O2aii—V3a—O3bxii | 84.9 (2) |
O1a—V2a—O1axiv | 104.5 (5) | O3a—V3a—O3bxii | 180 |
O1a—V2a—O2axv | 159.1 (6) | V1ai—O1a—V1aii | 89.6 (4) |
O1a—V2a—O2av | 88.0 (4) | V1ai—O1a—V2a | 128.0 (3) |
O1a—V2a—O2avii | 88.0 (3) | V1aii—O1a—V2a | 128.0 (7) |
O1axiii—V2a—O1axiv | 104.5 (6) | V1axxi—O1b—V1axxii | 101.7 (5) |
O1axiii—V2a—O2axv | 88.0 (3) | V1axxi—O1b—V2b | 125.6 (3) |
O1axiii—V2a—O2av | 159.1 (6) | V1axxii—O1b—V2b | 125.6 (7) |
O1axiii—V2a—O2avii | 88.0 (5) | V2axxiii—O2a—V2bxxiii | 85.3 (6) |
O1axiv—V2a—O2axv | 88.0 (4) | V2axxiii—O2a—V3a | 129.9 (4) |
O1axiv—V2a—O2av | 88.0 (5) | V2bxxiii—O2a—V3a | 144.8 (4) |
O1axiv—V2a—O2avii | 159.1 (7) | V1axxiv—O3a—V1axxv | 88.5 (4) |
O2axv—V2a—O2av | 75.5 (5) | V1axxiv—O3a—V1axxvi | 88.5 (4) |
O2axv—V2a—O2avii | 75.5 (5) | V1axxiv—O3a—V3a | 126.3 (3) |
O2av—V2a—O2avii | 75.5 (6) | V1axxv—O3a—V1axxvi | 88.5 (4) |
O1b—V2b—O1bxiii | 97.1 (5) | V1axxv—O3a—V3a | 126.3 (3) |
O1b—V2b—O1bxiv | 97.1 (5) | V1axxvi—O3a—V3a | 126.3 (3) |
O1b—V2b—O2axv | 169.8 (6) | V1axviii—O3b—V1axxvii | 89.4 (4) |
O1b—V2b—O2av | 89.7 (4) | V1axviii—O3b—V1axxviii | 89.4 (4) |
O1b—V2b—O2avii | 89.7 (3) | V1axviii—O3b—V3axviii | 125.7 (3) |
O1bxiii—V2b—O1bxiv | 97.1 (6) | V1axxvii—O3b—V1axxviii | 89.4 (4) |
O1bxiii—V2b—O2axv | 89.7 (3) | V1axxvii—O3b—V3axviii | 125.7 (3) |
O1bxiii—V2b—O2av | 169.8 (6) | V1axxviii—O3b—V3axviii | 125.7 (3) |
Symmetry codes: (i) −y+1, x−y+1, z; (ii) −x+y, −x+1, z; (iii) −x, −y+1, z−1/2; (iv) −x+1, −y+1, z−1/2; (v) y, −x+y, z−1/2; (vi) y, −x+y+1, z−1/2; (vii) x−y, x, z−1/2; (viii) x−y+1, x+1, z−1/2; (ix) y, −x+y+1, z+1/2; (x) x−y+1, x+1, z+1/2; (xi) −x+1, −y+2, z−1/2; (xii) x, y, z+1; (xiii) −y, x−y, z; (xiv) −x+y, −x, z; (xv) −x, −y, z−1/2; (xvi) y, −x+y, z+1/2; (xvii) x−y, x, z+1/2; (xviii) x, y, z−1; (xix) −x, −y+1, z+1/2; (xx) −x+1, −y+1, z+1/2; (xxi) y−1, −x+y, z−1/2; (xxii) x−y+1, x, z−1/2; (xxiii) −x, −y, z+1/2; (xxiv) −x+1, −y+2, z+1/2; (xxv) y−1, −x+y, z+1/2; (xxvi) x−y+1, x, z+1/2; (xxvii) −y+1, x−y+1, z−1; (xxviii) −x+y, −x+1, z−1. |
Baa—O1a | 2.751 (6) | V2b—O2av | 1.961 (10) |
Baa—O1ai | 2.751 (6) | V2b—O2avii | 1.961 (11) |
Baa—O1aii | 2.751 (6) | V3a—O2a | 1.825 (11) |
Baa—O1b | 2.751 (6) | V3a—O2ai | 1.825 (11) |
Baa—O1bi | 2.751 (6) | V3a—O2aii | 1.825 (12) |
Baa—O1bii | 2.751 (6) | V3a—O3a | 1.922 (9) |
Baa—O2aiii | 2.877 (9) | V3a—O3bxii | 2.256 (9) |
Baa—O2aiv | 2.877 (9) | O1a—O1axiii | 2.989 (9) |
Baa—O2av | 2.877 (15) | O1a—O1ai | 2.757 (9) |
Baa—O2avi | 2.877 (15) | O1a—O1axiv | 2.989 (12) |
Baa—O2avii | 2.877 (8) | O1a—O1aii | 2.757 (11) |
Baa—O2aviii | 2.877 (9) | O1a—O1bxvi | 2.713 (10) |
V1a—V1ai | 2.718 (6) | O1a—O1bxvii | 2.713 (7) |
V1a—V1aii | 2.718 (7) | O1a—O2av | 2.770 (11) |
V1a—O1ai | 1.930 (11) | O1a—O2avii | 2.770 (7) |
V1a—O1aii | 1.930 (9) | O1a—O3aiii | 2.878 (7) |
V1a—O1bix | 1.944 (12) | O1a—O3aiv | 2.878 (7) |
V1a—O1bx | 1.944 (8) | O1a—O3bxii | 2.754 (8) |
V1a—O3axi | 2.156 (7) | O1b—O1bxiii | 2.989 (9) |
V1a—O3bxii | 1.940 (7) | O1b—O1bi | 2.757 (9) |
V2a—V2b | 2.738 (14) | O1b—O1bxiv | 2.989 (12) |
V2a—O1a | 1.889 (8) | O1b—O1bii | 2.757 (11) |
V2a—O1axiii | 1.889 (8) | O1b—O2av | 2.770 (11) |
V2a—O1axiv | 1.889 (10) | O1b—O2avii | 2.770 (7) |
V2a—O2axv | 2.104 (10) | O1b—O3axviii | 2.754 (8) |
V2a—O2av | 2.104 (10) | O1b—O3bxix | 2.878 (7) |
V2a—O2avii | 2.104 (11) | O1b—O3bxx | 2.878 (7) |
V2b—O1b | 1.984 (9) | O2a—O2axiii | 2.598 (12) |
V2b—O1bxiii | 1.984 (9) | O2a—O2axiv | 2.598 (15) |
V2b—O1bxiv | 1.984 (10) | O2a—O3a | 2.769 (9) |
V2b—O2axv | 1.961 (10) | O2a—O3bxii | 2.769 (9) |
O1ai—V1a—O1aii | 91.2 (4) | O1bxiii—V2b—O2avii | 89.2 (4) |
O1ai—V1a—O1bix | 173.6 (4) | O1bxiv—V2b—O2axv | 89.2 (3) |
O1ai—V1a—O1bx | 88.9 (3) | O1bxiv—V2b—O2av | 89.2 (4) |
O1ai—V1a—O3axi | 89.4 (3) | O1bxiv—V2b—O2avii | 169.5 (5) |
O1ai—V1a—O3bxii | 90.8 (3) | O2axv—V2b—O2av | 83.0 (4) |
O1aii—V1a—O1bix | 88.9 (3) | O2axv—V2b—O2avii | 83.0 (4) |
O1aii—V1a—O1bx | 173.6 (4) | O2av—V2b—O2avii | 83.0 (6) |
O1aii—V1a—O3axi | 89.4 (3) | O2a—V3a—O2ai | 119.2 (5) |
O1aii—V1a—O3bxii | 90.8 (2) | O2a—V3a—O2aii | 119.2 (3) |
O1bix—V1a—O1bx | 90.3 (4) | O2a—V3a—O3a | 95.25 (18) |
O1bix—V1a—O3axi | 84.2 (3) | O2a—V3a—O3bxii | 84.75 (18) |
O1bix—V1a—O3bxii | 95.6 (3) | O2ai—V3a—O2aii | 119.2 (5) |
O1bx—V1a—O3axi | 84.2 (2) | O2ai—V3a—O3a | 95.25 (18) |
O1bx—V1a—O3bxii | 95.6 (3) | O2ai—V3a—O3bxii | 84.75 (18) |
O3axi—V1a—O3bxii | 179.8 (4) | O2aii—V3a—O3a | 95.25 (18) |
O1a—V2a—O1axiii | 104.6 (4) | O2aii—V3a—O3bxii | 84.75 (18) |
O1a—V2a—O1axiv | 104.6 (4) | O3a—V3a—O3bxii | 180 |
O1a—V2a—O2axv | 159.5 (5) | V1ai—O1a—V1aii | 89.5 (3) |
O1a—V2a—O2av | 87.7 (3) | V1ai—O1a—V2a | 128.0 (3) |
O1a—V2a—O2avii | 87.7 (3) | V1aii—O1a—V2a | 128.0 (5) |
O1axiii—V2a—O1axiv | 104.6 (5) | V1axxi—O1b—V1axxii | 102.3 (3) |
O1axiii—V2a—O2axv | 87.7 (3) | V1axxi—O1b—V2b | 124.9 (2) |
O1axiii—V2a—O2av | 159.5 (5) | V1axxii—O1b—V2b | 124.9 (5) |
O1axiii—V2a—O2avii | 87.7 (4) | V2axxiii—O2a—V2bxxiii | 84.6 (5) |
O1axiv—V2a—O2axv | 87.7 (3) | V2axxiii—O2a—V3a | 130.2 (3) |
O1axiv—V2a—O2av | 87.7 (4) | V2bxxiii—O2a—V3a | 145.1 (4) |
O1axiv—V2a—O2avii | 159.5 (5) | V1axxiv—O3a—V1axxv | 89.2 (3) |
O2axv—V2a—O2av | 76.3 (4) | V1axxiv—O3a—V1axxvi | 89.2 (3) |
O2axv—V2a—O2avii | 76.3 (4) | V1axxiv—O3a—V3a | 125.8 (2) |
O2av—V2a—O2avii | 76.3 (5) | V1axxv—O3a—V1axxvi | 89.2 (3) |
O1b—V2b—O1bxiii | 97.7 (4) | V1axxv—O3a—V3a | 125.8 (2) |
O1b—V2b—O1bxiv | 97.7 (4) | V1axxvi—O3a—V3a | 125.8 (2) |
O1b—V2b—O2axv | 169.5 (5) | V1axviii—O3b—V1axxvii | 88.9 (3) |
O1b—V2b—O2av | 89.2 (3) | V1axviii—O3b—V1axxviii | 88.9 (3) |
O1b—V2b—O2avii | 89.2 (2) | V1axviii—O3b—V3axviii | 126.0 (2) |
O1bxiii—V2b—O1bxiv | 97.7 (5) | V1axxvii—O3b—V1axxviii | 88.9 (3) |
O1bxiii—V2b—O2axv | 89.2 (2) | V1axxvii—O3b—V3axviii | 126.0 (2) |
O1bxiii—V2b—O2av | 169.5 (5) | V1axxviii—O3b—V3axviii | 126.0 (2) |
Symmetry codes: (i) −y+1, x−y+1, z; (ii) −x+y, −x+1, z; (iii) −x, −y+1, z−1/2; (iv) −x+1, −y+1, z−1/2; (v) y, −x+y, z−1/2; (vi) y, −x+y+1, z−1/2; (vii) x−y, x, z−1/2; (viii) x−y+1, x+1, z−1/2; (ix) y, −x+y+1, z+1/2; (x) x−y+1, x+1, z+1/2; (xi) −x+1, −y+2, z−1/2; (xii) x, y, z+1; (xiii) −y, x−y, z; (xiv) −x+y, −x, z; (xv) −x, −y, z−1/2; (xvi) y, −x+y, z+1/2; (xvii) x−y, x, z+1/2; (xviii) x, y, z−1; (xix) −x, −y+1, z+1/2; (xx) −x+1, −y+1, z+1/2; (xxi) y−1, −x+y, z−1/2; (xxii) x−y+1, x, z−1/2; (xxiii) −x, −y, z+1/2; (xxiv) −x+1, −y+2, z+1/2; (xxv) y−1, −x+y, z+1/2; (xxvi) x−y+1, x, z+1/2; (xxvii) −y+1, x−y+1, z−1; (xxviii) −x+y, −x+1, z−1. |
Baa—O1a | 2.749 (8) | V2b—O2av | 1.914 (10) |
Baa—O1ai | 2.749 (8) | V2b—O2avii | 1.914 (12) |
Baa—O1aii | 2.749 (9) | V3a—O2a | 1.848 (12) |
Baa—O1b | 2.749 (8) | V3a—O2ai | 1.848 (12) |
Baa—O1bi | 2.749 (8) | V3a—O2aii | 1.848 (14) |
Baa—O1bii | 2.749 (9) | V3a—O3a | 1.896 (11) |
Baa—O2aiii | 2.875 (11) | V3a—O3bxii | 2.275 (11) |
Baa—O2aiv | 2.875 (10) | O1a—O1axiii | 2.981 (14) |
Baa—O2av | 2.875 (17) | O1a—O1ai | 2.758 (14) |
Baa—O2avi | 2.875 (17) | O1a—O1axiv | 2.981 (17) |
Baa—O2avii | 2.875 (10) | O1a—O1aii | 2.758 (17) |
Baa—O2aviii | 2.875 (11) | O1a—O1bxvi | 2.708 (15) |
V1a—V1ai | 2.688 (8) | O1a—O1bxvii | 2.708 (11) |
V1a—V1aii | 2.688 (8) | O1a—O2av | 2.760 (14) |
V1a—O1ai | 1.931 (16) | O1a—O2avii | 2.760 (9) |
V1a—O1aii | 1.931 (12) | O1a—O3aiii | 2.874 (10) |
V1a—O1bix | 1.942 (16) | O1a—O3aiv | 2.874 (10) |
V1a—O1bx | 1.942 (12) | O1a—O3bxii | 2.753 (11) |
V1a—O3axi | 2.175 (8) | O1b—O1bxiii | 2.981 (14) |
V1a—O3bxii | 1.916 (8) | O1b—O1bi | 2.758 (14) |
V2a—V2b | 2.735 (11) | O1b—O1bxiv | 2.981 (17) |
V2a—O1a | 1.868 (12) | O1b—O1bii | 2.758 (17) |
V2a—O1axiii | 1.868 (12) | O1b—O2av | 2.760 (14) |
V2a—O1axiv | 1.868 (14) | O1b—O2avii | 2.760 (9) |
V2a—O2axv | 2.114 (10) | O1b—O3axviii | 2.753 (11) |
V2a—O2av | 2.114 (10) | O1b—O3bxix | 2.874 (10) |
V2a—O2avii | 2.114 (12) | O1b—O3bxx | 2.874 (10) |
V2b—O1b | 2.001 (11) | O2a—O2axiii | 2.554 (14) |
V2b—O1bxiii | 2.001 (11) | O2a—O2axiv | 2.554 (18) |
V2b—O1bxiv | 2.001 (13) | O2a—O3a | 2.780 (10) |
V2b—O2axv | 1.914 (10) | O2a—O3bxii | 2.780 (10) |
O1ai—V1a—O1aii | 91.1 (5) | O1bxiii—V2b—O2avii | 89.6 (5) |
O1ai—V1a—O1bix | 172.3 (6) | O1bxiv—V2b—O2axv | 89.6 (4) |
O1ai—V1a—O1bx | 88.7 (5) | O1bxiv—V2b—O2av | 89.6 (5) |
O1ai—V1a—O3axi | 88.6 (4) | O1bxiv—V2b—O2avii | 171.1 (5) |
O1ai—V1a—O3bxii | 91.4 (4) | O2axv—V2b—O2av | 83.7 (4) |
O1aii—V1a—O1bix | 88.7 (5) | O2axv—V2b—O2avii | 83.7 (5) |
O1aii—V1a—O1bx | 172.3 (4) | O2av—V2b—O2avii | 83.7 (6) |
O1aii—V1a—O3axi | 88.6 (3) | O2a—V3a—O2ai | 119.0 (6) |
O1aii—V1a—O3bxii | 91.4 (3) | O2a—V3a—O2aii | 119.0 (4) |
O1bix—V1a—O1bx | 90.5 (5) | O2a—V3a—O3a | 95.9 (2) |
O1bix—V1a—O3axi | 83.7 (4) | O2a—V3a—O3bxii | 84.1 (2) |
O1bix—V1a—O3bxii | 96.3 (4) | O2ai—V3a—O2aii | 119.0 (6) |
O1bx—V1a—O3axi | 83.7 (3) | O2ai—V3a—O3a | 95.9 (2) |
O1bx—V1a—O3bxii | 96.3 (4) | O2ai—V3a—O3bxii | 84.1 (2) |
O3axi—V1a—O3bxii | 180 | O2aii—V3a—O3a | 95.9 (2) |
O1a—V2a—O1axiii | 105.9 (5) | O2aii—V3a—O3bxii | 84.1 (2) |
O1a—V2a—O1axiv | 105.9 (4) | O3a—V3a—O3bxii | 180 |
O1a—V2a—O2axv | 157.1 (5) | V1ai—O1a—V1aii | 88.2 (4) |
O1a—V2a—O2av | 87.5 (4) | V1ai—O1a—V2a | 127.9 (3) |
O1a—V2a—O2avii | 87.5 (3) | V1aii—O1a—V2a | 127.9 (7) |
O1axiii—V2a—O1axiv | 105.9 (6) | V1axxi—O1b—V1axxii | 103.5 (4) |
O1axiii—V2a—O2axv | 87.5 (3) | V1axxi—O1b—V2b | 124.7 (3) |
O1axiii—V2a—O2av | 157.1 (5) | V1axxii—O1b—V2b | 124.7 (7) |
O1axiii—V2a—O2avii | 87.5 (5) | V2axxiii—O2a—V2bxxiii | 85.4 (5) |
O1axiv—V2a—O2axv | 87.5 (4) | V2axxiii—O2a—V3a | 128.4 (3) |
O1axiv—V2a—O2av | 87.5 (5) | V2bxxiii—O2a—V3a | 146.3 (4) |
O1axiv—V2a—O2avii | 157.1 (5) | V1axxiv—O3a—V1axxv | 89.0 (3) |
O2axv—V2a—O2av | 74.3 (4) | V1axxiv—O3a—V1axxvi | 89.0 (3) |
O2axv—V2a—O2avii | 74.3 (4) | V1axxiv—O3a—V3a | 125.9 (2) |
O2av—V2a—O2avii | 74.3 (6) | V1axxv—O3a—V1axxvi | 89.0 (4) |
O1b—V2b—O1bxiii | 96.3 (5) | V1axxv—O3a—V3a | 125.9 (2) |
O1b—V2b—O1bxiv | 96.3 (4) | V1axxvi—O3a—V3a | 125.9 (3) |
O1b—V2b—O2axv | 171.1 (5) | V1axviii—O3b—V1axxvii | 89.1 (4) |
O1b—V2b—O2av | 89.6 (4) | V1axviii—O3b—V1axxviii | 89.1 (4) |
O1b—V2b—O2avii | 89.6 (3) | V1axviii—O3b—V3axviii | 125.9 (3) |
O1bxiii—V2b—O1bxiv | 96.3 (6) | V1axxvii—O3b—V1axxviii | 89.1 (4) |
O1bxiii—V2b—O2axv | 89.6 (3) | V1axxvii—O3b—V3axviii | 125.9 (3) |
O1bxiii—V2b—O2av | 171.1 (5) | V1axxviii—O3b—V3axviii | 125.9 (3) |
Symmetry codes: (i) −y+1, x−y+1, z; (ii) −x+y, −x+1, z; (iii) −x, −y+1, z−1/2; (iv) −x+1, −y+1, z−1/2; (v) y, −x+y, z−1/2; (vi) y, −x+y+1, z−1/2; (vii) x−y, x, z−1/2; (viii) x−y+1, x+1, z−1/2; (ix) y, −x+y+1, z+1/2; (x) x−y+1, x+1, z+1/2; (xi) −x+1, −y+2, z−1/2; (xii) x, y, z+1; (xiii) −y, x−y, z; (xiv) −x+y, −x, z; (xv) −x, −y, z−1/2; (xvi) y, −x+y, z+1/2; (xvii) x−y, x, z+1/2; (xviii) x, y, z−1; (xix) −x, −y+1, z+1/2; (xx) −x+1, −y+1, z+1/2; (xxi) y−1, −x+y, z−1/2; (xxii) x−y+1, x, z−1/2; (xxiii) −x, −y, z+1/2; (xxiv) −x+1, −y+2, z+1/2; (xxv) y−1, −x+y, z+1/2; (xxvi) x−y+1, x, z+1/2; (xxvii) −y+1, x−y+1, z−1; (xxviii) −x+y, −x+1, z−1. |