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The pressure dependence of the structure of the mixed-valence vanadate BaV6O11 was studied with single-crystal X-ray diffraction in a diamond-anvil cell. The compressibility data could be fitted with a Murnaghan equation of state with the zero-pressure bulk modulus B0 = 161 (7) GPa and the unit-cell volume at ambient pressure = 387.1 (3) Å^3 (B' = 4.00). A phase transition involving a symmetry reduction from P63/mmc to P63mc can be reliably detected in the high-pressure data. The estimated transition pressure lies in the range 1.18 < Pc < 3.09 GPa. The transition leads to a breaking of the regular Kagomé net formed by part of the V ions. While in the ambient pressure structure all V-V distances in the Kagomé net are equal, they split into inter-trimer and intra-trimer distances in the high-pressure phase. In general, these changes are comparable to those observed in the corresponding low-temperature transition. However, the pressure-induced transition takes place at a lower unit-cell volume compared with the temperature-induced transition. Furthermore, overall trends for inter-trimer and intra-trimer V-V distances as a function of the unit-cell volume are clearly different for datapoints obtained by variation of pressure and temperature. The behavior of BaV6O11 is compared with that of NaV6O11. While in the latter compound the transition can be explained as a pure volume effect, in BaV6O11 an additional degree of freedom related to the valence distribution among the symmetrically independent vanadium sites has to be taken into account.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S010876810901444X/eb5003sup1.cif
Contains datablocks global, I, II, III, IV, V, VI, VII

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S010876810901444X/eb5003Isup2.hkl
Contains datablock I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S010876810901444X/eb5003IIsup3.hkl
Contains datablock II

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S010876810901444X/eb5003IIIsup4.hkl
Contains datablock III

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S010876810901444X/eb5003IVsup5.hkl
Contains datablock IV

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S010876810901444X/eb5003Vsup6.hkl
Contains datablock V

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S010876810901444X/eb5003VIsup7.hkl
Contains datablock VI

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S010876810901444X/eb5003VIIsup8.hkl
Contains datablock VII

pdf

Portable Document Format (PDF) file https://doi.org/10.1107/S010876810901444X/eb5003sup9.pdf
Plots of observed versus calculated structure factors

Experimental top

High pressure synthesis see Friese& Kanke (2006), J. Solid State Chem. 179, 3277–3285.

Refinement top

Three different models tried (see article); Results given here correspond to the final models given in the article.

Computing details top

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).

Figures top
[Figure 1]
[Figure 2]
[Figure 3]
[Figure 4]
[Figure 5]
[Figure 6]
[Figure 7]
(I) top
Crystal data top
BaO11V6ambient pressure
Mr = 619Dx = 5.309 (4) Mg m3
Hexagonal, P63/mmcMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 6c;-2cCell parameters from 1120 reflections
a = 5.797 (3) Åθ = 3.1–28.4°
c = 13.301 (3) ŵ = 11.99 mm1
V = 387.1 (3) Å3T = 293 K
Z = 2Prismatic, black
F(000) = 5640.1 × 0.08 × 0.06 mm
Data collection top
STOE-IPDS-2T
diffractometer
102 reflections with I > 3σ(I)
Radiation source: X-ray tubeRint = 0.063
\w scansθmax = 28.4°, θmin = 3.1°
Absorption correction: numerical
Jana2006
h = 66
Tmin = 0.176, Tmax = 0.218k = 66
1209 measured reflectionsl = 1517
139 independent reflections
Refinement top
Refinement on F0 constraints
R[F2 > 2σ(F2)] = 0.037Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.0001F2)
wR(F2) = 0.031(Δ/σ)max = 0.001
S = 1.39Δρmax = 1.66 e Å3
139 reflectionsΔρmin = 2.13 e Å3
13 parametersExtinction correction: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)
0 restraintsExtinction coefficient: 0
Crystal data top
BaO11V6Z = 2
Mr = 619Mo Kα radiation
Hexagonal, P63/mmcµ = 11.99 mm1
a = 5.797 (3) ÅT = 293 K
c = 13.301 (3) Å0.1 × 0.08 × 0.06 mm
V = 387.1 (3) Å3
Data collection top
STOE-IPDS-2T
diffractometer
139 independent reflections
Absorption correction: numerical
Jana2006
102 reflections with I > 3σ(I)
Tmin = 0.176, Tmax = 0.218Rint = 0.063
1209 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.03713 parameters
wR(F2) = 0.0310 restraints
S = 1.39Δρmax = 1.66 e Å3
139 reflectionsΔρmin = 2.13 e Å3
Special details top

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ba0.3333330.6666670.250.0083 (5)*
V10.5000.0097 (6)*
V2000.35475 (19)0.0097 (7)*
V30.3333330.6666670.750.0151 (12)*
O10.1732 (10)0.346 (2)0.4206 (4)0.0094 (18)*
O20.1478 (13)0.296 (3)0.750.009 (3)*
O30.3333330.6666670.9109 (7)0.006 (3)*
Geometric parameters (Å, º) top
Ba—V3i3.347 (5)V2—O1xxvi1.947 (10)
Ba—V3ii3.3469 (17)V2—O1xxvii1.947 (11)
Ba—V3iii3.347 (5)V2—O1xxv3.458 (7)
Ba—O12.781 (7)V2—O1xxviii3.458 (7)
Ba—O1iv2.781 (7)V2—O1xxix3.458 (8)
Ba—O1v2.781 (8)V2—O2xvii2.036 (10)
Ba—O1vi2.781 (7)V2—O2ix2.036 (10)
Ba—O1vii2.781 (7)V2—O2xi2.036 (12)
Ba—O1viii2.781 (8)V2—O3xvii3.429 (5)
Ba—O2i2.905 (12)V2—O3i3.429 (3)
Ba—O2ii2.905 (11)V2—O3ii3.429 (5)
Ba—O2ix2.905 (18)V3—O21.863 (13)
Ba—O2x2.905 (19)V3—O2iv1.863 (13)
Ba—O2xi2.905 (10)V3—O2v1.863 (16)
Ba—O2xii2.905 (11)V3—O32.140 (10)
V1—V1xiii2.898 (5)V3—O3xxx2.140 (10)
V1—V1xiv2.898 (5)O1—O1xxvi3.011 (12)
V1—V1xv2.898 (3)O1—O1iv2.786 (12)
V1—V1xvi2.898 (3)O1—O1xxvii3.011 (15)
V1—V2xvii3.483 (3)O1—O1v2.786 (15)
V1—V2xviii3.483 (3)O1—O1xxv2.737 (12)
V1—V2xix3.483 (3)O1—O1xxix2.737 (8)
V1—V2xx3.483 (3)O1—O2ix2.791 (14)
V1—O1ii3.448 (11)O1—O2xi2.791 (10)
V1—O1ix1.952 (13)O1—O3i2.902 (9)
V1—O1xxi1.952 (10)O1—O3ii2.902 (9)
V1—O1xx1.952 (10)O1—O3xxx2.759 (11)
V1—O1xxii3.448 (11)O2—O2xxvi2.571 (15)
V1—O1xxiii1.952 (5)O2—O2iv3.226 (15)
V1—O3xxiv2.050 (6)O2—O2xxvii2.571 (19)
V1—O3xxv2.050 (6)O2—O2v3.23 (2)
V2—V2xix2.787 (4)O2—O32.837 (11)
V2—O11.947 (10)O2—O3xxx2.837 (11)
O1ix—V1—O1xxi91.0 (4)O1xxvii—V2—O2xi163.5 (4)
O1ix—V1—O1xx180O2xvii—V2—O2ix78.3 (4)
O1ix—V1—O1xxiii89.0 (4)O2xvii—V2—O2xi78.3 (4)
O1ix—V1—O3xxiv92.9 (3)O2ix—V2—O2xi78.3 (6)
O1ix—V1—O3xxv87.1 (3)O2—V3—O2iv120.0 (7)
O1xxi—V1—O1xx89.0 (4)O2—V3—O2v120.0 (4)
O1xxi—V1—O1xxiii180O2—V3—O390
O1xxi—V1—O3xxiv92.9 (2)O2—V3—O3xxx90
O1xxi—V1—O3xxv87.1 (2)O2iv—V3—O2v120.0 (6)
O1xx—V1—O1xxiii91.0 (4)O2iv—V3—O390
O1xx—V1—O3xxiv87.1 (2)O2iv—V3—O3xxx90
O1xx—V1—O3xxv92.9 (2)O2v—V3—O390
O1xxiii—V1—O3xxiv87.1 (3)O2v—V3—O3xxx90
O1xxiii—V1—O3xxv92.9 (3)O3—V3—O3xxx180
O3xxiv—V1—O3xxv180V1xxxi—O1—V1xxxii95.8 (3)
O1—V2—O1xxvi101.3 (4)V1xxxi—O1—V2126.6 (3)
O1—V2—O1xxvii101.3 (3)V1xxxii—O1—V2126.6 (6)
O1—V2—O2xvii163.5 (3)V2xxxiii—O2—V2xxv86.4 (5)
O1—V2—O2ix89.0 (4)V2xxxiii—O2—V3136.8 (3)
O1—V2—O2xi89.0 (3)V2xxv—O2—V3136.8 (3)
O1xxvi—V2—O1xxvii101.3 (5)V1xxxiv—O3—V1xxxv89.9 (3)
O1xxvi—V2—O2xvii89.0 (3)V1xxxiv—O3—V1xxxvi89.9 (3)
O1xxvi—V2—O2ix163.5 (3)V1xxxiv—O3—V3125.3 (2)
O1xxvi—V2—O2xi89.0 (5)V1xxxv—O3—V1xxxvi89.9 (3)
O1xxvii—V2—O2xvii89.0 (4)V1xxxv—O3—V3125.3 (2)
O1xxvii—V2—O2ix89.0 (6)V1xxxvi—O3—V3125.3 (2)
Symmetry codes: (i) x, y+1, z1/2; (ii) x+1, y+1, z1/2; (iii) x+1, y+2, z1/2; (iv) y+1, xy+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, xy+1, z+1/2; (ix) y, x+y, z1/2; (x) y, x+y+1, z1/2; (xi) xy, x, z1/2; (xii) xy+1, x+1, z1/2; (xiii) y, xy1, z; (xiv) y+1, xy, z; (xv) x+y+1, x, z; (xvi) x+y+1, x+1, z; (xvii) x, y, z1/2; (xviii) x+1, y, z1/2; (xix) y, x, z+1/2; (xx) y+1, x, z+1/2; (xxi) xy+1, x, z1/2; (xxii) x+y, y1, z+1/2; (xxiii) x, xy, z+1/2; (xxiv) x, y1, z1; (xxv) y, x, z+1; (xxvi) y, xy, z; (xxvii) x+y, x, z; (xxviii) xy, 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) xy, x, z+1/2; (xxxiii) x, y, z+1/2; (xxxiv) x, y+1, z+1; (xxxv) y, xy, z+1; (xxxvi) x+y+1, x+1, z+1.
(II) top
Crystal data top
BaO11V61.18 GPa
Mr = 619Dx = 5.345 (4) Mg m3
Hexagonal, P63/mmcMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 6c;-2cCell parameters from 722 reflections
a = 5.785 (3) Åθ = 3.1–28.5°
c = 13.266 (4) ŵ = 12.07 mm1
V = 384.5 (3) Å3T = 293 K
Z = 2Prismatic, black
F(000) = 5640.1 × 0.08 × 0.06 mm
Data collection top
IPDS-2T
diffractometer
84 reflections with I > 3σ(I)
Radiation source: X-ray tubeRint = 0.065
\w–scansθmax = 28.5°, θmin = 3.1°
Absorption correction: numerical
Jana2006
h = 76
Tmin = 0.172, Tmax = 0.218k = 66
1189 measured reflectionsl = 1617
164 independent reflections
Refinement top
Refinement on F0 constraints
R[F2 > 2σ(F2)] = 0.032Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.0001F2)
wR(F2) = 0.032(Δ/σ)max = 0.001
S = 1.02Δρmax = 2.05 e Å3
164 reflectionsΔρmin = 2.78 e Å3
13 parametersExtinction correction: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)
0 restraintsExtinction coefficient: 0
Crystal data top
BaO11V6Z = 2
Mr = 619Mo Kα radiation
Hexagonal, P63/mmcµ = 12.07 mm1
a = 5.785 (3) ÅT = 293 K
c = 13.266 (4) Å0.1 × 0.08 × 0.06 mm
V = 384.5 (3) Å3
Data collection top
IPDS-2T
diffractometer
164 independent reflections
Absorption correction: numerical
Jana2006
84 reflections with I > 3σ(I)
Tmin = 0.172, Tmax = 0.218Rint = 0.065
1189 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.03213 parameters
wR(F2) = 0.0320 restraints
S = 1.02Δρmax = 2.05 e Å3
164 reflectionsΔρmin = 2.78 e Å3
Special details top

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ba0.3333330.6666670.250.0061 (6)*
V10.5000.0083 (7)*
V2000.3544 (2)0.0086 (9)*
V30.3333330.6666670.750.0139 (16)*
O10.1728 (14)0.346 (3)0.4216 (5)0.0102 (19)*
O20.1472 (18)0.294 (4)0.750.011 (3)*
O30.3333330.6666670.9102 (8)0.005 (3)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
???????
Geometric parameters (Å, º) top
Ba—V3i3.340 (5)V2—O1xxvi1.948 (13)
Ba—V3ii3.3400 (17)V2—O1xxvii1.948 (16)
Ba—V3iii3.340 (5)V2—O1xxv3.440 (9)
Ba—O12.787 (10)V2—O1xxviii3.440 (9)
Ba—O1iv2.787 (10)V2—O1xxix3.440 (11)
Ba—O1v2.787 (11)V2—O2xvii2.023 (13)
Ba—O1vi2.787 (10)V2—O2ix2.023 (13)
Ba—O1vii2.787 (10)V2—O2xi2.023 (16)
Ba—O1viii2.787 (11)V2—O3xvii3.421 (5)
Ba—O2i2.899 (16)V2—O3i3.421 (3)
Ba—O2ii2.899 (14)V2—O3ii3.421 (5)
Ba—O2ix2.90 (2)V3—O21.865 (18)
Ba—O2x2.90 (3)V3—O2iv1.865 (18)
Ba—O2xi2.899 (12)V3—O2v1.87 (2)
Ba—O2xii2.899 (14)V3—O32.125 (11)
V1—V1xiii2.892 (5)V3—O3xxx2.125 (11)
V1—V1xiv2.892 (5)O1—O1xxvi2.999 (16)
V1—V1xv2.892 (3)O1—O1iv2.786 (16)
V1—V1xvi2.892 (3)O1—O1xxvii3.00 (2)
V1—V2xvii3.478 (3)O1—O1v2.79 (2)
V1—V2xviii3.478 (3)O1—O1xxv2.706 (16)
V1—V2xix3.478 (3)O1—O1xxix2.706 (9)
V1—V2xx3.478 (3)O1—O2ix2.793 (19)
V1—O1ii3.439 (14)O1—O2xi2.793 (12)
V1—O1ix1.942 (18)O1—O3i2.897 (12)
V1—O1xxi1.942 (14)O1—O3ii2.897 (12)
V1—O1xx1.942 (14)O1—O3xxx2.750 (13)
V1—O1xxii3.439 (14)O2—O2xxvi2.55 (2)
V1—O1xxiii1.942 (7)O2—O2iv3.23 (2)
V1—O3xxiv2.051 (7)O2—O2xxvii2.55 (3)
V1—O3xxv2.051 (7)O2—O2v3.23 (3)
V2—V2xix2.769 (5)O2—O32.828 (14)
V2—O11.948 (13)O2—O3xxx2.828 (14)
O1ix—V1—O1xxi91.7 (6)O1xxvii—V2—O2xi164.1 (5)
O1ix—V1—O1xx180O2xvii—V2—O2ix78.3 (5)
O1ix—V1—O1xxiii88.3 (6)O2xvii—V2—O2xi78.3 (6)
O1ix—V1—O3xxiv93.0 (4)O2ix—V2—O2xi78.3 (8)
O1ix—V1—O3xxv87.0 (4)O2—V3—O2iv120.0 (9)
O1xxi—V1—O1xx88.3 (6)O2—V3—O2v120.0 (6)
O1xxi—V1—O1xxiii180O2—V3—O390
O1xxi—V1—O3xxiv93.0 (3)O2—V3—O3xxx90
O1xxi—V1—O3xxv87.0 (3)O2iv—V3—O2v120.0 (9)
O1xx—V1—O1xxiii91.7 (6)O2iv—V3—O390
O1xx—V1—O3xxiv87.0 (3)O2iv—V3—O3xxx90
O1xx—V1—O3xxv93.0 (3)O2v—V3—O390
O1xxiii—V1—O3xxiv87.0 (4)O2v—V3—O3xxx90
O1xxiii—V1—O3xxv93.0 (4)O3—V3—O3xxx180
O3xxiv—V1—O3xxv180V1xxxi—O1—V1xxxii96.3 (4)
O1—V2—O1xxvi100.7 (5)V1xxxi—O1—V2126.8 (4)
O1—V2—O1xxvii100.7 (4)V1xxxii—O1—V2126.8 (8)
O1—V2—O2xvii164.1 (4)V2xxxiii—O2—V2xxv86.4 (7)
O1—V2—O2ix89.4 (5)V2xxxiii—O2—V3136.8 (4)
O1—V2—O2xi89.4 (4)V2xxv—O2—V3136.8 (4)
O1xxvi—V2—O1xxvii100.7 (6)V1xxxiv—O3—V1xxxv89.7 (4)
O1xxvi—V2—O2xvii89.4 (4)V1xxxiv—O3—V1xxxvi89.7 (4)
O1xxvi—V2—O2ix164.1 (4)V1xxxiv—O3—V3125.5 (2)
O1xxvi—V2—O2xi89.4 (7)V1xxxv—O3—V1xxxvi89.7 (4)
O1xxvii—V2—O2xvii89.4 (5)V1xxxv—O3—V3125.5 (2)
O1xxvii—V2—O2ix89.4 (8)V1xxxvi—O3—V3125.5 (2)
Symmetry codes: (i) x, y+1, z1/2; (ii) x+1, y+1, z1/2; (iii) x+1, y+2, z1/2; (iv) y+1, xy+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, xy+1, z+1/2; (ix) y, x+y, z1/2; (x) y, x+y+1, z1/2; (xi) xy, x, z1/2; (xii) xy+1, x+1, z1/2; (xiii) y, xy1, z; (xiv) y+1, xy, z; (xv) x+y+1, x, z; (xvi) x+y+1, x+1, z; (xvii) x, y, z1/2; (xviii) x+1, y, z1/2; (xix) y, x, z+1/2; (xx) y+1, x, z+1/2; (xxi) xy+1, x, z1/2; (xxii) x+y, y1, z+1/2; (xxiii) x, xy, z+1/2; (xxiv) x, y1, z1; (xxv) y, x, z+1; (xxvi) y, xy, z; (xxvii) x+y, x, z; (xxviii) xy, 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) xy, x, z+1/2; (xxxiii) x, y, z+1/2; (xxxiv) x, y+1, z+1; (xxxv) y, xy, z+1; (xxxvi) x+y+1, x+1, z+1.
(III) top
Crystal data top
BaO11V62.19 GPa
Mr = 619Dx = 5.375 (4) Mg m3
Hexagonal, P63mcMo Kα radiation, λ = 0.71073 Å
Hall symbol: P 6c;-2cCell parameters from 684 reflections
a = 5.775 (3) Åθ = 3.1–28.5°
c = 13.238 (4) ŵ = 12.14 mm1
V = 382.3 (3) Å3T = 293 K
Z = 2Prismatic, black
F(000) = 5640.1 × 0.08 × 0.06 mm
Data collection top
IPDS-2T
diffractometer
108 reflections with I > 3σ(I)
Radiation source: X-ray tubeRint = 0.062
\w–scansθmax = 28.0°, θmin = 3.1°
Absorption correction: numerical
Jana2006
h = 76
Tmin = 0.173, Tmax = 0.218k = 66
1016 measured reflectionsl = 1617
229 independent reflections
Refinement top
Refinement on F5 constraints
R[F2 > 2σ(F2)] = 0.028Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.0001F2)
wR(F2) = 0.025(Δ/σ)max = 0.007
S = 0.75Δρmax = 2.69 e Å3
229 reflectionsΔρmin = 1.92 e Å3
17 parametersExtinction correction: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)
0 restraintsExtinction coefficient: 0
Crystal data top
BaO11V6Z = 2
Mr = 619Mo Kα radiation
Hexagonal, P63mcµ = 12.14 mm1
a = 5.775 (3) ÅT = 293 K
c = 13.238 (4) Å0.1 × 0.08 × 0.06 mm
V = 382.3 (3) Å3
Data collection top
IPDS-2T
diffractometer
229 independent reflections
Absorption correction: numerical
Jana2006
108 reflections with I > 3σ(I)
Tmin = 0.173, Tmax = 0.218Rint = 0.062
1016 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.02817 parameters
wR(F2) = 0.0250 restraints
S = 0.75Δρmax = 2.69 e Å3
229 reflectionsΔρmin = 1.92 e Å3
Special details top

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Baa0.3333330.6666670.250.0064 (5)*
V1a0.4959 (10)0.992 (2)0.5064 (6)0.0080 (7)*
V2a000.3611 (11)0.0060 (10)*
V2b000.1530 (11)0.0060 (10)*
V3a0.3333330.6666670.7591 (10)0.009 (2)*
O1a0.1711 (11)0.342 (2)0.4205 (4)0.0122 (16)*
O1b0.1711 (11)0.342 (2)0.0795 (4)0.0122 (16)*
O2a0.1455 (13)0.291 (3)0.750.015 (3)*
O3a0.3333330.6666670.9103 (7)0.011 (3)*
O3b0.3333330.6666670.4103 (7)0.011 (3)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
???????
Geometric parameters (Å, º) top
Baa—O1a2.780 (8)V2b—O2axvii1.941 (14)
Baa—O1ai2.780 (8)V2b—O2av1.941 (14)
Baa—O1aii2.780 (9)V2b—O2avii1.941 (15)
Baa—O1b2.780 (8)V3a—O2a1.883 (13)
Baa—O1bi2.780 (8)V3a—O2ai1.883 (13)
Baa—O1bii2.780 (9)V3a—O2aii1.882 (16)
Baa—O2aiii2.895 (12)V3a—O3a2.001 (17)
Baa—O2aiv2.895 (10)V3a—O3bxiv2.242 (17)
Baa—O2av2.895 (18)O1a—O1axv2.965 (13)
Baa—O2avi2.895 (19)O1a—O1ai2.810 (13)
Baa—O2avii2.895 (10)O1a—O1axvi2.965 (17)
Baa—O2aviii2.895 (11)O1a—O1aii2.810 (17)
V1a—V1ai2.817 (12)O1a—O1bxviii2.713 (14)
V1a—V1aix2.958 (12)O1a—O1bxix2.713 (11)
V1a—V1aii2.817 (15)O1a—O2av2.766 (14)
V1a—V1ax2.958 (15)O1a—O2avii2.766 (9)
V1a—O1ai1.983 (17)O1a—O3aiii2.891 (10)
V1a—O1aii1.983 (12)O1a—O3aiv2.891 (10)
V1a—O1bxi1.927 (18)O1a—O3bxiv2.766 (11)
V1a—O1bxii1.927 (12)O1b—O1bxv2.965 (13)
V1a—O3axiii2.130 (11)O1b—O1bi2.810 (13)
V1a—O3bxiv1.965 (11)O1b—O1bxvi2.965 (17)
V2a—V2b2.76 (2)O1b—O1bii2.810 (17)
V2a—O1a1.883 (12)O1b—O2av2.766 (14)
V2a—O1axv1.883 (12)O1b—O2avii2.766 (9)
V2a—O1axvi1.883 (14)O1b—O3axx2.766 (11)
V2a—O2axvii2.069 (14)O1b—O3bxxi2.891 (10)
V2a—O2av2.069 (14)O1b—O3bxxii2.891 (10)
V2a—O2avii2.069 (15)O2a—O2axv2.521 (15)
V2b—O1b1.969 (12)O2a—O2axvi2.521 (19)
V2b—O1bxv1.969 (12)O2a—O3a2.834 (11)
V2b—O1bxvi1.969 (14)O2a—O3bxiv2.834 (11)
O1ai—V1a—O1aii90.2 (6)O1bxv—V2b—O2avii90.1 (5)
O1ai—V1a—O1bxi174.7 (7)O1bxvi—V2b—O2axvii90.1 (4)
O1ai—V1a—O1bxii87.8 (5)O1bxvi—V2b—O2av90.1 (6)
O1ai—V1a—O3axiii89.2 (4)O1bxvi—V2b—O2avii168.2 (8)
O1ai—V1a—O3bxiv89.0 (6)O2axvii—V2b—O2av81.0 (6)
O1aii—V1a—O1bxi87.8 (6)O2axvii—V2b—O2avii81.0 (6)
O1aii—V1a—O1bxii174.7 (5)O2av—V2b—O2avii81.0 (8)
O1aii—V1a—O3axiii89.2 (4)O2a—V3a—O2ai119.6 (6)
O1aii—V1a—O3bxiv89.0 (3)O2a—V3a—O2aii119.6 (4)
O1bxi—V1a—O1bxii93.6 (6)O2a—V3a—O3a93.7 (4)
O1bxi—V1a—O3axiii85.8 (6)O2a—V3a—O3bxiv86.3 (4)
O1bxi—V1a—O3bxiv95.9 (5)O2ai—V3a—O2aii119.6 (6)
O1bxii—V1a—O3axiii85.8 (3)O2ai—V3a—O3a93.7 (4)
O1bxii—V1a—O3bxiv95.9 (5)O2ai—V3a—O3bxiv86.3 (4)
O3axiii—V1a—O3bxiv177.4 (6)O2aii—V3a—O3a93.7 (4)
O1a—V2a—O1axv103.8 (6)O2aii—V3a—O3bxiv86.3 (4)
O1a—V2a—O1axvi103.8 (6)O3a—V3a—O3bxiv180
O1a—V2a—O2axvii159.4 (8)V1ai—O1a—V1aii90.5 (5)
O1a—V2a—O2av88.7 (4)V1ai—O1a—V2a127.6 (4)
O1a—V2a—O2avii88.7 (4)V1aii—O1a—V2a127.6 (7)
O1axv—V2a—O1axvi103.8 (7)V1axxiii—O1b—V1axxiv100.2 (5)
O1axv—V2a—O2axvii88.7 (4)V1axxiii—O1b—V2b126.5 (4)
O1axv—V2a—O2av159.4 (8)V1axxiv—O1b—V2b126.5 (7)
O1axv—V2a—O2avii88.7 (5)V2axxv—O2a—V2bxxv86.7 (7)
O1axvi—V2a—O2axvii88.7 (4)V2axxv—O2a—V3a131.0 (6)
O1axvi—V2a—O2av88.7 (6)V2bxxv—O2a—V3a142.2 (6)
O1axvi—V2a—O2avii159.4 (8)V1axxvi—O3a—V1axxvii88.0 (4)
O2axvii—V2a—O2av75.1 (5)V1axxvi—O3a—V1axxviii88.0 (4)
O2axvii—V2a—O2avii75.1 (6)V1axxvi—O3a—V3a126.7 (3)
O2av—V2a—O2avii75.1 (7)V1axxvii—O3a—V1axxviii88.0 (5)
O1b—V2b—O1bxv97.7 (6)V1axxvii—O3a—V3a126.7 (3)
O1b—V2b—O1bxvi97.7 (6)V1axxviii—O3a—V3a126.7 (3)
O1b—V2b—O2axvii168.2 (8)V1axx—O3b—V1axxix91.6 (5)
O1b—V2b—O2av90.1 (4)V1axx—O3b—V1axxx91.6 (5)
O1b—V2b—O2avii90.1 (3)V1axx—O3b—V3axx124.1 (3)
O1bxv—V2b—O1bxvi97.7 (7)V1axxix—O3b—V1axxx91.6 (6)
O1bxv—V2b—O2axvii90.1 (3)V1axxix—O3b—V3axx124.1 (3)
O1bxv—V2b—O2av168.2 (8)V1axxx—O3b—V3axx124.1 (4)
Symmetry codes: (i) y+1, xy+1, z; (ii) x+y, x+1, z; (iii) x, y+1, z1/2; (iv) x+1, y+1, z1/2; (v) y, x+y, z1/2; (vi) y, x+y+1, z1/2; (vii) xy, x, z1/2; (viii) xy+1, x+1, z1/2; (ix) y+2, xy+2, z; (x) x+y, x+2, z; (xi) y, x+y+1, z+1/2; (xii) xy+1, x+1, z+1/2; (xiii) x+1, y+2, z1/2; (xiv) x, y, z+1; (xv) y, xy, z; (xvi) x+y, x, z; (xvii) x, y, z1/2; (xviii) y, x+y, z+1/2; (xix) xy, x, z+1/2; (xx) x, y, z1; (xxi) x, y+1, z+1/2; (xxii) x+1, y+1, z+1/2; (xxiii) y1, x+y, z1/2; (xxiv) xy+1, x, z1/2; (xxv) x, y, z+1/2; (xxvi) x+1, y+2, z+1/2; (xxvii) y1, x+y, z+1/2; (xxviii) xy+1, x, z+1/2; (xxix) y+1, xy+1, z1; (xxx) x+y, x+1, z1.
(IV) top
Crystal data top
BaO11V63.09 GPa
Mr = 619Dx = 5.410 (4) Mg m3
Hexagonal, P63mcMo Kα radiation, λ = 0.71073 Å
Hall symbol: P 6c;-2cCell parameters from 656 reflections
a = 5.763 (3) Åθ = 3.1–28.5°
c = 13.206 (4) ŵ = 12.22 mm1
V = 379.8 (3) Å3T = 293 K
Z = 2Prismatic, black
F(000) = 5640.1 × 0.08 × 0.06 mm
Data collection top
Radiation source: X-ray tubeRint = 0.08
Absorption correction: numerical
Jana2006 (Petricek, Dusek & Palatinus, 2000)
θmax = 28.0°, θmin = 3.1°
Tmin = 0.173, Tmax = 0.219h = 66
1486 measured reflectionsk = 66
283 independent reflectionsl = 1617
140 reflections with I > 3σ(I)
Refinement top
Refinement on F5 constraints
R[F2 > 2σ(F2)] = 0.027Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.0001F2)
wR(F2) = 0.027(Δ/σ)max = 0.001
S = 0.77Δρmax = 0.89 e Å3
283 reflectionsΔρmin = 0.85 e Å3
17 parametersExtinction correction: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)
0 restraintsExtinction coefficient: 0
Crystal data top
BaO11V6Z = 2
Mr = 619Mo Kα radiation
Hexagonal, P63mcµ = 12.22 mm1
a = 5.763 (3) ÅT = 293 K
c = 13.206 (4) Å0.1 × 0.08 × 0.06 mm
V = 379.8 (3) Å3
Data collection top
Absorption correction: numerical
Jana2006 (Petricek, Dusek & Palatinus, 2000)
283 independent reflections
Tmin = 0.173, Tmax = 0.219140 reflections with I > 3σ(I)
1486 measured reflectionsRint = 0.08
Refinement top
R[F2 > 2σ(F2)] = 0.02717 parameters
wR(F2) = 0.0270 restraints
S = 0.77Δρmax = 0.89 e Å3
283 reflectionsΔρmin = 0.85 e Å3
Special details top

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Baa0.3333330.6666670.250.0078 (5)*
V1a0.4923 (7)0.9845 (13)0.5044 (5)0.0089 (5)*
V2a000.3641 (6)0.0049 (8)*
V2b000.1555 (6)0.0049 (8)*
V3a0.3333330.6666670.7600 (7)0.0115 (19)*
O1a0.1729 (11)0.346 (2)0.4200 (4)0.0116 (13)*
O1b0.1729 (11)0.346 (2)0.0800 (4)0.0116 (13)*
O2a0.1493 (12)0.299 (2)0.750.007 (2)*
O3a0.3333330.6666670.9090 (6)0.009 (3)*
O3b0.3333330.6666670.4090 (6)0.009 (3)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
???????
Geometric parameters (Å, º) top
Baa—O1a2.757 (8)V2b—O2av1.943 (10)
Baa—O1ai2.757 (8)V2b—O2avii1.943 (12)
Baa—O1aii2.757 (9)V3a—O2a1.842 (12)
Baa—O1b2.757 (8)V3a—O2ai1.842 (12)
Baa—O1bi2.757 (8)V3a—O2aii1.842 (15)
Baa—O1bii2.757 (9)V3a—O3a1.967 (12)
Baa—O2aiii2.887 (11)V3a—O3bxii2.232 (12)
Baa—O2aiv2.887 (10)O1a—O1axiii2.990 (13)
Baa—O2av2.887 (17)O1a—O1ai2.773 (13)
Baa—O2avi2.887 (17)O1a—O1axiv2.990 (16)
Baa—O2avii2.887 (9)O1a—O1aii2.773 (16)
Baa—O2aviii2.887 (10)O1a—O1bxvi2.729 (14)
V1a—V1ai2.748 (8)O1a—O1bxvii2.729 (10)
V1a—V1aii2.748 (10)O1a—O2av2.769 (13)
V1a—O1ai1.945 (15)O1a—O2avii2.769 (9)
V1a—O1aii1.945 (11)O1a—O3aiii2.886 (9)
V1a—O1bix1.951 (16)O1a—O3aiv2.886 (9)
V1a—O1bx1.951 (11)O1a—O3bxii2.769 (10)
V1a—O3axi2.149 (8)O1b—O1bxiii2.990 (13)
V1a—O3bxii1.956 (8)O1b—O1bi2.773 (13)
V2a—V2b2.754 (11)O1b—O1bxiv2.990 (16)
V2a—O1a1.877 (11)O1b—O1bii2.773 (16)
V2a—O1axiii1.877 (11)O1b—O2av2.769 (13)
V2a—O1axiv1.877 (13)O1b—O2avii2.769 (9)
V2a—O2axv2.119 (10)O1b—O3axviii2.769 (10)
V2a—O2av2.119 (10)O1b—O3bxix2.886 (9)
V2a—O2avii2.119 (12)O1b—O3bxx2.886 (9)
V2b—O1b1.993 (11)O2a—O2axiii2.581 (14)
V2b—O1bxiii1.993 (11)O2a—O2axiv2.581 (18)
V2b—O1bxiv1.993 (12)O2a—O3a2.790 (10)
V2b—O2axv1.943 (10)O2a—O3bxii2.790 (10)
O1ai—V1a—O1aii90.9 (5)O1bxiii—V2b—O2avii89.4 (5)
O1ai—V1a—O1bix174.3 (6)O1bxiv—V2b—O2axv89.4 (4)
O1ai—V1a—O1bx88.9 (5)O1bxiv—V2b—O2av89.4 (5)
O1ai—V1a—O3axi89.5 (4)O1bxiv—V2b—O2avii170.1 (5)
O1ai—V1a—O3bxii90.4 (5)O2axv—V2b—O2av83.2 (4)
O1aii—V1a—O1bix88.9 (5)O2axv—V2b—O2avii83.2 (4)
O1aii—V1a—O1bx174.3 (4)O2av—V2b—O2avii83.2 (6)
O1aii—V1a—O3axi89.5 (3)O2a—V3a—O2ai119.5 (6)
O1aii—V1a—O3bxii90.4 (3)O2a—V3a—O2aii119.5 (4)
O1bix—V1a—O1bx90.6 (5)O2a—V3a—O3a94.1 (3)
O1bix—V1a—O3axi84.8 (4)O2a—V3a—O3bxii85.9 (3)
O1bix—V1a—O3bxii95.2 (4)O2ai—V3a—O2aii119.5 (6)
O1bx—V1a—O3axi84.8 (3)O2ai—V3a—O3a94.1 (3)
O1bx—V1a—O3bxii95.2 (4)O2ai—V3a—O3bxii85.9 (3)
O3axi—V1a—O3bxii179.9 (4)O2aii—V3a—O3a94.1 (3)
O1a—V2a—O1axiii105.6 (5)O2aii—V3a—O3bxii85.9 (3)
O1a—V2a—O1axiv105.6 (4)O3a—V3a—O3bxii180
O1a—V2a—O2axv157.8 (5)V1ai—O1a—V1aii89.9 (4)
O1a—V2a—O2av87.5 (4)V1ai—O1a—V2a127.4 (3)
O1a—V2a—O2avii87.5 (3)V1aii—O1a—V2a127.4 (7)
O1axiii—V2a—O1axiv105.6 (6)V1axxi—O1b—V1axxii101.2 (4)
O1axiii—V2a—O2axv87.5 (3)V1axxi—O1b—V2b125.5 (3)
O1axiii—V2a—O2av157.8 (5)V1axxii—O1b—V2b125.5 (7)
O1axiii—V2a—O2avii87.5 (5)V2axxiii—O2a—V2bxxiii85.3 (5)
O1axiv—V2a—O2axv87.5 (4)V2axxiii—O2a—V3a130.6 (4)
O1axiv—V2a—O2av87.5 (5)V2bxxiii—O2a—V3a144.2 (4)
O1axiv—V2a—O2avii157.8 (5)V1axxiv—O3a—V1axxv89.1 (3)
O2axv—V2a—O2av75.0 (4)V1axxiv—O3a—V1axxvi89.1 (3)
O2axv—V2a—O2avii75.0 (4)V1axxiv—O3a—V3a125.9 (2)
O2av—V2a—O2avii75.0 (6)V1axxv—O3a—V1axxvi89.1 (4)
O1b—V2b—O1bxiii97.2 (4)V1axxv—O3a—V3a125.9 (2)
O1b—V2b—O1bxiv97.2 (4)V1axxvi—O3a—V3a125.9 (3)
O1b—V2b—O2axv170.1 (5)V1axviii—O3b—V1axxvii89.2 (4)
O1b—V2b—O2av89.4 (4)V1axviii—O3b—V1axxviii89.2 (4)
O1b—V2b—O2avii89.4 (3)V1axviii—O3b—V3axviii125.8 (3)
O1bxiii—V2b—O1bxiv97.2 (5)V1axxvii—O3b—V1axxviii89.2 (4)
O1bxiii—V2b—O2axv89.4 (3)V1axxvii—O3b—V3axviii125.8 (3)
O1bxiii—V2b—O2av170.1 (5)V1axxviii—O3b—V3axviii125.8 (3)
Symmetry codes: (i) y+1, xy+1, z; (ii) x+y, x+1, z; (iii) x, y+1, z1/2; (iv) x+1, y+1, z1/2; (v) y, x+y, z1/2; (vi) y, x+y+1, z1/2; (vii) xy, x, z1/2; (viii) xy+1, x+1, z1/2; (ix) y, x+y+1, z+1/2; (x) xy+1, x+1, z+1/2; (xi) x+1, y+2, z1/2; (xii) x, y, z+1; (xiii) y, xy, z; (xiv) x+y, x, z; (xv) x, y, z1/2; (xvi) y, x+y, z+1/2; (xvii) xy, x, z+1/2; (xviii) x, y, z1; (xix) x, y+1, z+1/2; (xx) x+1, y+1, z+1/2; (xxi) y1, x+y, z1/2; (xxii) xy+1, x, z1/2; (xxiii) x, y, z+1/2; (xxiv) x+1, y+2, z+1/2; (xxv) y1, x+y, z+1/2; (xxvi) xy+1, x, z+1/2; (xxvii) y+1, xy+1, z1; (xxviii) x+y, x+1, z1.
(V) top
Crystal data top
BaO11V63.98 GPa
Mr = 619Dx = 5.437 (4) Mg m3
Hexagonal, P63mcMo Kα radiation, λ = 0.71073 Å
Hall symbol: P 6c;-2cCell parameters from 700 reflections
a = 5.754 (3) Åθ = 3.1–26.2°
c = 13.182 (4) ŵ = 12.28 mm1
V = 378.0 (3) Å3T = 293 K
Z = 2Prismatic, black
F(000) = 5640.1 × 0.08 × 0.06 mm
Data collection top
IPDS-2T
diffractometer
150 reflections with I > 3σ(I)
Radiation source: X-ray tubeRint = 0.069
\w–scansθmax = 26.5°, θmin = 3.1°
Absorption correction: numerical
Jana2006 (Petricek, Dusek & Palatinus, 2000)
h = 66
Tmin = 0.173, Tmax = 0.216k = 66
1506 measured reflectionsl = 1516
255 independent reflections
Refinement top
Refinement on F5 constraints
R[F2 > 2σ(F2)] = 0.032Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.0001F2)
wR(F2) = 0.028(Δ/σ)max = 0.001
S = 0.95Δρmax = 1.17 e Å3
255 reflectionsΔρmin = 0.77 e Å3
17 parametersExtinction correction: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)
0 restraintsExtinction coefficient: 0
Crystal data top
BaO11V6Z = 2
Mr = 619Mo Kα radiation
Hexagonal, P63mcµ = 12.28 mm1
a = 5.754 (3) ÅT = 293 K
c = 13.182 (4) Å0.1 × 0.08 × 0.06 mm
V = 378.0 (3) Å3
Data collection top
IPDS-2T
diffractometer
255 independent reflections
Absorption correction: numerical
Jana2006 (Petricek, Dusek & Palatinus, 2000)
150 reflections with I > 3σ(I)
Tmin = 0.173, Tmax = 0.216Rint = 0.069
1506 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.03217 parameters
wR(F2) = 0.0280 restraints
S = 0.95Δρmax = 1.17 e Å3
255 reflectionsΔρmin = 0.77 e Å3
Special details top

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Baa0.3333330.6666670.250.0099 (6)*
V1a0.4923 (6)0.9846 (12)0.5052 (7)0.0096 (6)*
V2a000.3625 (9)0.0074 (9)*
V2b000.1546 (8)0.0074 (9)*
V3a0.3333330.6666670.7625 (6)0.0075 (18)*
O1a0.1720 (11)0.344 (2)0.4206 (3)0.0093 (13)*
O1b0.1720 (11)0.344 (2)0.0794 (3)0.0093 (13)*
O2a0.1488 (12)0.298 (2)0.750.006 (2)*
O3a0.3333330.6666670.9083 (6)0.015 (3)*
O3b0.3333330.6666670.4083 (6)0.015 (3)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
???????
Geometric parameters (Å, º) top
Baa—O1a2.765 (7)V2b—O2av1.944 (12)
Baa—O1ai2.765 (7)V2b—O2avii1.944 (14)
Baa—O1aii2.765 (8)V3a—O2a1.847 (13)
Baa—O1b2.765 (7)V3a—O2ai1.847 (13)
Baa—O1bi2.765 (7)V3a—O2aii1.847 (15)
Baa—O1bii2.765 (8)V3a—O3a1.923 (11)
Baa—O2aiii2.883 (11)V3a—O3bxii2.251 (11)
Baa—O2aiv2.883 (10)O1a—O1axiii2.968 (12)
Baa—O2av2.883 (17)O1a—O1ai2.786 (12)
Baa—O2avi2.883 (18)O1a—O1axiv2.968 (16)
Baa—O2avii2.883 (9)O1a—O1aii2.786 (16)
Baa—O2aviii2.883 (10)O1a—O1bxvi2.704 (14)
V1a—V1ai2.744 (8)O1a—O1bxvii2.704 (10)
V1a—V1aii2.744 (9)O1a—O2av2.767 (14)
V1a—O1ai1.947 (15)O1a—O2avii2.767 (9)
V1a—O1aii1.947 (12)O1a—O3aiii2.882 (9)
V1a—O1bix1.941 (16)O1a—O3aiv2.882 (9)
V1a—O1bx1.941 (11)O1a—O3bxii2.769 (10)
V1a—O3axi2.157 (9)O1b—O1bxiii2.968 (12)
V1a—O3bxii1.951 (9)O1b—O1bi2.786 (12)
V2a—V2b2.741 (16)O1b—O1bxiv2.968 (16)
V2a—O1a1.877 (11)O1b—O1bii2.786 (16)
V2a—O1axiii1.877 (11)O1b—O2av2.767 (14)
V2a—O1axiv1.877 (13)O1b—O2avii2.767 (9)
V2a—O2axv2.097 (12)O1b—O3axviii2.769 (10)
V2a—O2av2.097 (12)O1b—O3bxix2.882 (9)
V2a—O2avii2.097 (14)O1b—O3bxx2.882 (9)
V2b—O1b1.980 (11)O2a—O2axiii2.568 (14)
V2b—O1bxiii1.980 (11)O2a—O2axiv2.568 (18)
V2b—O1bxiv1.980 (13)O2a—O3a2.782 (11)
V2b—O2axv1.944 (12)O2a—O3bxii2.782 (11)
O1ai—V1a—O1aii91.3 (5)O1bxiii—V2b—O2avii89.7 (5)
O1ai—V1a—O1bix173.9 (6)O1bxiv—V2b—O2axv89.7 (4)
O1ai—V1a—O1bx88.1 (5)O1bxiv—V2b—O2av89.7 (5)
O1ai—V1a—O3axi89.1 (4)O1bxiv—V2b—O2avii169.8 (6)
O1ai—V1a—O3bxii90.5 (4)O2axv—V2b—O2av82.7 (5)
O1aii—V1a—O1bix88.1 (5)O2axv—V2b—O2avii82.7 (5)
O1aii—V1a—O1bx173.9 (5)O2av—V2b—O2avii82.7 (7)
O1aii—V1a—O3axi89.1 (4)O2a—V3a—O2ai119.2 (6)
O1aii—V1a—O3bxii90.5 (3)O2a—V3a—O2aii119.2 (4)
O1bix—V1a—O1bx91.7 (5)O2a—V3a—O3a95.1 (2)
O1bix—V1a—O3axi84.9 (4)O2a—V3a—O3bxii84.9 (2)
O1bix—V1a—O3bxii95.5 (4)O2ai—V3a—O2aii119.2 (6)
O1bx—V1a—O3axi84.9 (3)O2ai—V3a—O3a95.1 (2)
O1bx—V1a—O3bxii95.5 (4)O2ai—V3a—O3bxii84.9 (2)
O3axi—V1a—O3bxii179.4 (5)O2aii—V3a—O3a95.1 (2)
O1a—V2a—O1axiii104.5 (6)O2aii—V3a—O3bxii84.9 (2)
O1a—V2a—O1axiv104.5 (5)O3a—V3a—O3bxii180
O1a—V2a—O2axv159.1 (6)V1ai—O1a—V1aii89.6 (4)
O1a—V2a—O2av88.0 (4)V1ai—O1a—V2a128.0 (3)
O1a—V2a—O2avii88.0 (3)V1aii—O1a—V2a128.0 (7)
O1axiii—V2a—O1axiv104.5 (6)V1axxi—O1b—V1axxii101.7 (5)
O1axiii—V2a—O2axv88.0 (3)V1axxi—O1b—V2b125.6 (3)
O1axiii—V2a—O2av159.1 (6)V1axxii—O1b—V2b125.6 (7)
O1axiii—V2a—O2avii88.0 (5)V2axxiii—O2a—V2bxxiii85.3 (6)
O1axiv—V2a—O2axv88.0 (4)V2axxiii—O2a—V3a129.9 (4)
O1axiv—V2a—O2av88.0 (5)V2bxxiii—O2a—V3a144.8 (4)
O1axiv—V2a—O2avii159.1 (7)V1axxiv—O3a—V1axxv88.5 (4)
O2axv—V2a—O2av75.5 (5)V1axxiv—O3a—V1axxvi88.5 (4)
O2axv—V2a—O2avii75.5 (5)V1axxiv—O3a—V3a126.3 (3)
O2av—V2a—O2avii75.5 (6)V1axxv—O3a—V1axxvi88.5 (4)
O1b—V2b—O1bxiii97.1 (5)V1axxv—O3a—V3a126.3 (3)
O1b—V2b—O1bxiv97.1 (5)V1axxvi—O3a—V3a126.3 (3)
O1b—V2b—O2axv169.8 (6)V1axviii—O3b—V1axxvii89.4 (4)
O1b—V2b—O2av89.7 (4)V1axviii—O3b—V1axxviii89.4 (4)
O1b—V2b—O2avii89.7 (3)V1axviii—O3b—V3axviii125.7 (3)
O1bxiii—V2b—O1bxiv97.1 (6)V1axxvii—O3b—V1axxviii89.4 (4)
O1bxiii—V2b—O2axv89.7 (3)V1axxvii—O3b—V3axviii125.7 (3)
O1bxiii—V2b—O2av169.8 (6)V1axxviii—O3b—V3axviii125.7 (3)
Symmetry codes: (i) y+1, xy+1, z; (ii) x+y, x+1, z; (iii) x, y+1, z1/2; (iv) x+1, y+1, z1/2; (v) y, x+y, z1/2; (vi) y, x+y+1, z1/2; (vii) xy, x, z1/2; (viii) xy+1, x+1, z1/2; (ix) y, x+y+1, z+1/2; (x) xy+1, x+1, z+1/2; (xi) x+1, y+2, z1/2; (xii) x, y, z+1; (xiii) y, xy, z; (xiv) x+y, x, z; (xv) x, y, z1/2; (xvi) y, x+y, z+1/2; (xvii) xy, x, z+1/2; (xviii) x, y, z1; (xix) x, y+1, z+1/2; (xx) x+1, y+1, z+1/2; (xxi) y1, x+y, z1/2; (xxii) xy+1, x, z1/2; (xxiii) x, y, z+1/2; (xxiv) x+1, y+2, z+1/2; (xxv) y1, x+y, z+1/2; (xxvi) xy+1, x, z+1/2; (xxvii) y+1, xy+1, z1; (xxviii) x+y, x+1, z1.
(VI) top
Crystal data top
BaO11V64.62 GPa
Mr = 619Dx = 5.461 (4) Mg m3
Hexagonal, P63mcMo Kα radiation, λ = 0.71073 Å
Hall symbol: P 6c;-2cCell parameters from 685 reflections
a = 5.746 (3) Åθ = 3.1–28.6°
c = 13.160 (4) ŵ = 12.34 mm1
V = 376.3 (3) Å3T = 293 K
Z = 2Prismatic, black
F(000) = 5640.1 × 0.08 × 0.06 mm
Data collection top
IPDS-2T
diffractometer
179 reflections with I > 3σ(I)
Radiation source: X-ray tubeRint = 0.072
\w–scansθmax = 28.1°, θmin = 3.1°
Absorption correction: numerical
Jana2006 (Petricek, Dusek & Palatinus, 2000)
h = 66
Tmin = 0.174, Tmax = 0.219k = 66
1919 measured reflectionsl = 1617
319 independent reflections
Refinement top
Refinement on F5 constraints
R[F2 > 2σ(F2)] = 0.031Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.0001F2)
wR(F2) = 0.028(Δ/σ)max = 0.002
S = 0.92Δρmax = 0.91 e Å3
319 reflectionsΔρmin = 0.85 e Å3
17 parametersExtinction correction: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)
0 restraintsExtinction coefficient: 0
Crystal data top
BaO11V6Z = 2
Mr = 619Mo Kα radiation
Hexagonal, P63mcµ = 12.34 mm1
a = 5.746 (3) ÅT = 293 K
c = 13.160 (4) Å0.1 × 0.08 × 0.06 mm
V = 376.3 (3) Å3
Data collection top
IPDS-2T
diffractometer
319 independent reflections
Absorption correction: numerical
Jana2006 (Petricek, Dusek & Palatinus, 2000)
179 reflections with I > 3σ(I)
Tmin = 0.174, Tmax = 0.219Rint = 0.072
1919 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.03117 parameters
wR(F2) = 0.0280 restraints
S = 0.92Δρmax = 0.91 e Å3
319 reflectionsΔρmin = 0.85 e Å3
Special details top

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Baa0.3333330.6666670.250.0096 (4)*
V1a0.4910 (5)0.9820 (9)0.5046 (5)0.0094 (5)*
V2a000.3621 (8)0.0064 (7)*
V2b000.1540 (7)0.0064 (7)*
V3a0.3333330.6666670.7627 (4)0.0099 (15)*
O1a0.1734 (8)0.3468 (15)0.4205 (3)0.0102 (11)*
O1b0.1734 (8)0.3468 (15)0.0795 (3)0.0102 (11)*
O2a0.1507 (10)0.301 (2)0.750.0088 (18)*
O3a0.3333330.6666670.9087 (5)0.011 (2)*
O3b0.3333330.6666670.4087 (5)0.011 (2)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
???????
Geometric parameters (Å, º) top
Baa—O1a2.751 (6)V2b—O2av1.961 (10)
Baa—O1ai2.751 (6)V2b—O2avii1.961 (11)
Baa—O1aii2.751 (6)V3a—O2a1.825 (11)
Baa—O1b2.751 (6)V3a—O2ai1.825 (11)
Baa—O1bi2.751 (6)V3a—O2aii1.825 (12)
Baa—O1bii2.751 (6)V3a—O3a1.922 (9)
Baa—O2aiii2.877 (9)V3a—O3bxii2.256 (9)
Baa—O2aiv2.877 (9)O1a—O1axiii2.989 (9)
Baa—O2av2.877 (15)O1a—O1ai2.757 (9)
Baa—O2avi2.877 (15)O1a—O1axiv2.989 (12)
Baa—O2avii2.877 (8)O1a—O1aii2.757 (11)
Baa—O2aviii2.877 (9)O1a—O1bxvi2.713 (10)
V1a—V1ai2.718 (6)O1a—O1bxvii2.713 (7)
V1a—V1aii2.718 (7)O1a—O2av2.770 (11)
V1a—O1ai1.930 (11)O1a—O2avii2.770 (7)
V1a—O1aii1.930 (9)O1a—O3aiii2.878 (7)
V1a—O1bix1.944 (12)O1a—O3aiv2.878 (7)
V1a—O1bx1.944 (8)O1a—O3bxii2.754 (8)
V1a—O3axi2.156 (7)O1b—O1bxiii2.989 (9)
V1a—O3bxii1.940 (7)O1b—O1bi2.757 (9)
V2a—V2b2.738 (14)O1b—O1bxiv2.989 (12)
V2a—O1a1.889 (8)O1b—O1bii2.757 (11)
V2a—O1axiii1.889 (8)O1b—O2av2.770 (11)
V2a—O1axiv1.889 (10)O1b—O2avii2.770 (7)
V2a—O2axv2.104 (10)O1b—O3axviii2.754 (8)
V2a—O2av2.104 (10)O1b—O3bxix2.878 (7)
V2a—O2avii2.104 (11)O1b—O3bxx2.878 (7)
V2b—O1b1.984 (9)O2a—O2axiii2.598 (12)
V2b—O1bxiii1.984 (9)O2a—O2axiv2.598 (15)
V2b—O1bxiv1.984 (10)O2a—O3a2.769 (9)
V2b—O2axv1.961 (10)O2a—O3bxii2.769 (9)
O1ai—V1a—O1aii91.2 (4)O1bxiii—V2b—O2avii89.2 (4)
O1ai—V1a—O1bix173.6 (4)O1bxiv—V2b—O2axv89.2 (3)
O1ai—V1a—O1bx88.9 (3)O1bxiv—V2b—O2av89.2 (4)
O1ai—V1a—O3axi89.4 (3)O1bxiv—V2b—O2avii169.5 (5)
O1ai—V1a—O3bxii90.8 (3)O2axv—V2b—O2av83.0 (4)
O1aii—V1a—O1bix88.9 (3)O2axv—V2b—O2avii83.0 (4)
O1aii—V1a—O1bx173.6 (4)O2av—V2b—O2avii83.0 (6)
O1aii—V1a—O3axi89.4 (3)O2a—V3a—O2ai119.2 (5)
O1aii—V1a—O3bxii90.8 (2)O2a—V3a—O2aii119.2 (3)
O1bix—V1a—O1bx90.3 (4)O2a—V3a—O3a95.25 (18)
O1bix—V1a—O3axi84.2 (3)O2a—V3a—O3bxii84.75 (18)
O1bix—V1a—O3bxii95.6 (3)O2ai—V3a—O2aii119.2 (5)
O1bx—V1a—O3axi84.2 (2)O2ai—V3a—O3a95.25 (18)
O1bx—V1a—O3bxii95.6 (3)O2ai—V3a—O3bxii84.75 (18)
O3axi—V1a—O3bxii179.8 (4)O2aii—V3a—O3a95.25 (18)
O1a—V2a—O1axiii104.6 (4)O2aii—V3a—O3bxii84.75 (18)
O1a—V2a—O1axiv104.6 (4)O3a—V3a—O3bxii180
O1a—V2a—O2axv159.5 (5)V1ai—O1a—V1aii89.5 (3)
O1a—V2a—O2av87.7 (3)V1ai—O1a—V2a128.0 (3)
O1a—V2a—O2avii87.7 (3)V1aii—O1a—V2a128.0 (5)
O1axiii—V2a—O1axiv104.6 (5)V1axxi—O1b—V1axxii102.3 (3)
O1axiii—V2a—O2axv87.7 (3)V1axxi—O1b—V2b124.9 (2)
O1axiii—V2a—O2av159.5 (5)V1axxii—O1b—V2b124.9 (5)
O1axiii—V2a—O2avii87.7 (4)V2axxiii—O2a—V2bxxiii84.6 (5)
O1axiv—V2a—O2axv87.7 (3)V2axxiii—O2a—V3a130.2 (3)
O1axiv—V2a—O2av87.7 (4)V2bxxiii—O2a—V3a145.1 (4)
O1axiv—V2a—O2avii159.5 (5)V1axxiv—O3a—V1axxv89.2 (3)
O2axv—V2a—O2av76.3 (4)V1axxiv—O3a—V1axxvi89.2 (3)
O2axv—V2a—O2avii76.3 (4)V1axxiv—O3a—V3a125.8 (2)
O2av—V2a—O2avii76.3 (5)V1axxv—O3a—V1axxvi89.2 (3)
O1b—V2b—O1bxiii97.7 (4)V1axxv—O3a—V3a125.8 (2)
O1b—V2b—O1bxiv97.7 (4)V1axxvi—O3a—V3a125.8 (2)
O1b—V2b—O2axv169.5 (5)V1axviii—O3b—V1axxvii88.9 (3)
O1b—V2b—O2av89.2 (3)V1axviii—O3b—V1axxviii88.9 (3)
O1b—V2b—O2avii89.2 (2)V1axviii—O3b—V3axviii126.0 (2)
O1bxiii—V2b—O1bxiv97.7 (5)V1axxvii—O3b—V1axxviii88.9 (3)
O1bxiii—V2b—O2axv89.2 (2)V1axxvii—O3b—V3axviii126.0 (2)
O1bxiii—V2b—O2av169.5 (5)V1axxviii—O3b—V3axviii126.0 (2)
Symmetry codes: (i) y+1, xy+1, z; (ii) x+y, x+1, z; (iii) x, y+1, z1/2; (iv) x+1, y+1, z1/2; (v) y, x+y, z1/2; (vi) y, x+y+1, z1/2; (vii) xy, x, z1/2; (viii) xy+1, x+1, z1/2; (ix) y, x+y+1, z+1/2; (x) xy+1, x+1, z+1/2; (xi) x+1, y+2, z1/2; (xii) x, y, z+1; (xiii) y, xy, z; (xiv) x+y, x, z; (xv) x, y, z1/2; (xvi) y, x+y, z+1/2; (xvii) xy, x, z+1/2; (xviii) x, y, z1; (xix) x, y+1, z+1/2; (xx) x+1, y+1, z+1/2; (xxi) y1, x+y, z1/2; (xxii) xy+1, x, z1/2; (xxiii) x, y, z+1/2; (xxiv) x+1, y+2, z+1/2; (xxv) y1, x+y, z+1/2; (xxvi) xy+1, x, z+1/2; (xxvii) y+1, xy+1, z1; (xxviii) x+y, x+1, z1.
(VII) top
Crystal data top
BaO11V65.82 GPa
Mr = 619Dx = 5.481 (6) Mg m3
Hexagonal, P63mcMo Kα radiation, λ = 0.71069 Å
Hall symbol: P 6c;-2cCell parameters from 798 reflections
a = 5.739 (4) Åθ = 3.1–28.7°
c = 13.144 (4) ŵ = 12.38 mm1
V = 374.9 (4) Å3T = 293 K
Z = 2Prismatic, black
F(000) = 5640.1 × 0.08 × 0.06 mm
Data collection top
IPDS-2T
diffractometer
128 reflections with I > 3σ(I)
Radiation source: X-ray tubeRint = 0.083
ω–scansθmax = 28.4°, θmin = 3.1°
Absorption correction: numerical
Jana2006 (Petricek, Dusek & Palatinus, 2000)
h = 76
Tmin = 0.177, Tmax = 0.219k = 66
1534 measured reflectionsl = 1517
292 independent reflections
Refinement top
Refinement on F5 constraints
R[F2 > 2σ(F2)] = 0.027Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.0001F2)
wR(F2) = 0.027(Δ/σ)max = 0.001
S = 0.69Δρmax = 1.61 e Å3
292 reflectionsΔρmin = 1.41 e Å3
17 parametersExtinction correction: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)
0 restraintsExtinction coefficient: 0
Crystal data top
BaO11V6Z = 2
Mr = 619Mo Kα radiation
Hexagonal, P63mcµ = 12.38 mm1
a = 5.739 (4) ÅT = 293 K
c = 13.144 (4) Å0.1 × 0.08 × 0.06 mm
V = 374.9 (4) Å3
Data collection top
IPDS-2T
diffractometer
292 independent reflections
Absorption correction: numerical
Jana2006 (Petricek, Dusek & Palatinus, 2000)
128 reflections with I > 3σ(I)
Tmin = 0.177, Tmax = 0.219Rint = 0.083
1534 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.02717 parameters
wR(F2) = 0.0270 restraints
S = 0.69Δρmax = 1.61 e Å3
292 reflectionsΔρmin = 1.41 e Å3
Special details top

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Baa0.3333330.6666670.250.0061 (5)*
V1a0.4895 (5)0.9789 (10)0.5058 (5)0.0070 (6)*
V2a000.3653 (6)0.0025 (8)*
V2b000.1572 (6)0.0025 (8)*
V3a0.3333330.6666670.7644 (5)0.011 (2)*
O1a0.1732 (12)0.346 (2)0.4205 (4)0.0101 (15)*
O1b0.1732 (12)0.346 (2)0.0795 (4)0.0101 (15)*
O2a0.1484 (12)0.297 (2)0.750.002 (2)*
O3a0.3333330.6666670.9087 (7)0.014 (3)*
O3b0.3333330.6666670.4087 (7)0.014 (3)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
???????
Geometric parameters (Å, º) top
Baa—O1a2.749 (8)V2b—O2av1.914 (10)
Baa—O1ai2.749 (8)V2b—O2avii1.914 (12)
Baa—O1aii2.749 (9)V3a—O2a1.848 (12)
Baa—O1b2.749 (8)V3a—O2ai1.848 (12)
Baa—O1bi2.749 (8)V3a—O2aii1.848 (14)
Baa—O1bii2.749 (9)V3a—O3a1.896 (11)
Baa—O2aiii2.875 (11)V3a—O3bxii2.275 (11)
Baa—O2aiv2.875 (10)O1a—O1axiii2.981 (14)
Baa—O2av2.875 (17)O1a—O1ai2.758 (14)
Baa—O2avi2.875 (17)O1a—O1axiv2.981 (17)
Baa—O2avii2.875 (10)O1a—O1aii2.758 (17)
Baa—O2aviii2.875 (11)O1a—O1bxvi2.708 (15)
V1a—V1ai2.688 (8)O1a—O1bxvii2.708 (11)
V1a—V1aii2.688 (8)O1a—O2av2.760 (14)
V1a—O1ai1.931 (16)O1a—O2avii2.760 (9)
V1a—O1aii1.931 (12)O1a—O3aiii2.874 (10)
V1a—O1bix1.942 (16)O1a—O3aiv2.874 (10)
V1a—O1bx1.942 (12)O1a—O3bxii2.753 (11)
V1a—O3axi2.175 (8)O1b—O1bxiii2.981 (14)
V1a—O3bxii1.916 (8)O1b—O1bi2.758 (14)
V2a—V2b2.735 (11)O1b—O1bxiv2.981 (17)
V2a—O1a1.868 (12)O1b—O1bii2.758 (17)
V2a—O1axiii1.868 (12)O1b—O2av2.760 (14)
V2a—O1axiv1.868 (14)O1b—O2avii2.760 (9)
V2a—O2axv2.114 (10)O1b—O3axviii2.753 (11)
V2a—O2av2.114 (10)O1b—O3bxix2.874 (10)
V2a—O2avii2.114 (12)O1b—O3bxx2.874 (10)
V2b—O1b2.001 (11)O2a—O2axiii2.554 (14)
V2b—O1bxiii2.001 (11)O2a—O2axiv2.554 (18)
V2b—O1bxiv2.001 (13)O2a—O3a2.780 (10)
V2b—O2axv1.914 (10)O2a—O3bxii2.780 (10)
O1ai—V1a—O1aii91.1 (5)O1bxiii—V2b—O2avii89.6 (5)
O1ai—V1a—O1bix172.3 (6)O1bxiv—V2b—O2axv89.6 (4)
O1ai—V1a—O1bx88.7 (5)O1bxiv—V2b—O2av89.6 (5)
O1ai—V1a—O3axi88.6 (4)O1bxiv—V2b—O2avii171.1 (5)
O1ai—V1a—O3bxii91.4 (4)O2axv—V2b—O2av83.7 (4)
O1aii—V1a—O1bix88.7 (5)O2axv—V2b—O2avii83.7 (5)
O1aii—V1a—O1bx172.3 (4)O2av—V2b—O2avii83.7 (6)
O1aii—V1a—O3axi88.6 (3)O2a—V3a—O2ai119.0 (6)
O1aii—V1a—O3bxii91.4 (3)O2a—V3a—O2aii119.0 (4)
O1bix—V1a—O1bx90.5 (5)O2a—V3a—O3a95.9 (2)
O1bix—V1a—O3axi83.7 (4)O2a—V3a—O3bxii84.1 (2)
O1bix—V1a—O3bxii96.3 (4)O2ai—V3a—O2aii119.0 (6)
O1bx—V1a—O3axi83.7 (3)O2ai—V3a—O3a95.9 (2)
O1bx—V1a—O3bxii96.3 (4)O2ai—V3a—O3bxii84.1 (2)
O3axi—V1a—O3bxii180O2aii—V3a—O3a95.9 (2)
O1a—V2a—O1axiii105.9 (5)O2aii—V3a—O3bxii84.1 (2)
O1a—V2a—O1axiv105.9 (4)O3a—V3a—O3bxii180
O1a—V2a—O2axv157.1 (5)V1ai—O1a—V1aii88.2 (4)
O1a—V2a—O2av87.5 (4)V1ai—O1a—V2a127.9 (3)
O1a—V2a—O2avii87.5 (3)V1aii—O1a—V2a127.9 (7)
O1axiii—V2a—O1axiv105.9 (6)V1axxi—O1b—V1axxii103.5 (4)
O1axiii—V2a—O2axv87.5 (3)V1axxi—O1b—V2b124.7 (3)
O1axiii—V2a—O2av157.1 (5)V1axxii—O1b—V2b124.7 (7)
O1axiii—V2a—O2avii87.5 (5)V2axxiii—O2a—V2bxxiii85.4 (5)
O1axiv—V2a—O2axv87.5 (4)V2axxiii—O2a—V3a128.4 (3)
O1axiv—V2a—O2av87.5 (5)V2bxxiii—O2a—V3a146.3 (4)
O1axiv—V2a—O2avii157.1 (5)V1axxiv—O3a—V1axxv89.0 (3)
O2axv—V2a—O2av74.3 (4)V1axxiv—O3a—V1axxvi89.0 (3)
O2axv—V2a—O2avii74.3 (4)V1axxiv—O3a—V3a125.9 (2)
O2av—V2a—O2avii74.3 (6)V1axxv—O3a—V1axxvi89.0 (4)
O1b—V2b—O1bxiii96.3 (5)V1axxv—O3a—V3a125.9 (2)
O1b—V2b—O1bxiv96.3 (4)V1axxvi—O3a—V3a125.9 (3)
O1b—V2b—O2axv171.1 (5)V1axviii—O3b—V1axxvii89.1 (4)
O1b—V2b—O2av89.6 (4)V1axviii—O3b—V1axxviii89.1 (4)
O1b—V2b—O2avii89.6 (3)V1axviii—O3b—V3axviii125.9 (3)
O1bxiii—V2b—O1bxiv96.3 (6)V1axxvii—O3b—V1axxviii89.1 (4)
O1bxiii—V2b—O2axv89.6 (3)V1axxvii—O3b—V3axviii125.9 (3)
O1bxiii—V2b—O2av171.1 (5)V1axxviii—O3b—V3axviii125.9 (3)
Symmetry codes: (i) y+1, xy+1, z; (ii) x+y, x+1, z; (iii) x, y+1, z1/2; (iv) x+1, y+1, z1/2; (v) y, x+y, z1/2; (vi) y, x+y+1, z1/2; (vii) xy, x, z1/2; (viii) xy+1, x+1, z1/2; (ix) y, x+y+1, z+1/2; (x) xy+1, x+1, z+1/2; (xi) x+1, y+2, z1/2; (xii) x, y, z+1; (xiii) y, xy, z; (xiv) x+y, x, z; (xv) x, y, z1/2; (xvi) y, x+y, z+1/2; (xvii) xy, x, z+1/2; (xviii) x, y, z1; (xix) x, y+1, z+1/2; (xx) x+1, y+1, z+1/2; (xxi) y1, x+y, z1/2; (xxii) xy+1, x, z1/2; (xxiii) x, y, z+1/2; (xxiv) x+1, y+2, z+1/2; (xxv) y1, x+y, z+1/2; (xxvi) xy+1, x, z+1/2; (xxvii) y+1, xy+1, z1; (xxviii) x+y, x+1, z1.

Experimental details

(I)(II)(III)(IV)
Crystal data
Chemical formulaBaO11V6BaO11V6BaO11V6BaO11V6
Mr619619619619
Crystal system, space groupHexagonal, P63/mmcHexagonal, P63/mmcHexagonal, P63mcHexagonal, P63mc
Temperature (K)293293293293
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)
V3)387.1 (3)384.5 (3)382.3 (3)379.8 (3)
Z2222
Radiation typeMo KαMo KαMo KαMo Kα
µ (mm1)11.9912.0712.1412.22
Crystal size (mm)0.1 × 0.08 × 0.060.1 × 0.08 × 0.060.1 × 0.08 × 0.060.1 × 0.08 × 0.06
Data collection
DiffractometerSTOE-IPDS2T
diffractometer
IPDS2T
diffractometer
IPDS2T
diffractometer
?
Absorption correctionNumerical
Jana2006
Numerical
Jana2006
Numerical
Jana2006
Numerical
Jana2006 (Petricek, Dusek & Palatinus, 2000)
Tmin, Tmax0.176, 0.2180.172, 0.2180.173, 0.2180.173, 0.219
No. of measured, independent and
observed [I > 3σ(I)] reflections
1209, 139, 102 1189, 164, 84 1016, 229, 108 1486, 283, 140
Rint0.0630.0650.0620.08
(sin θ/λ)max1)0.6690.6710.6600.661
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 reflections139164229283
No. of parameters13131717
Δρmax, Δρmin (e Å3)1.66, 2.132.05, 2.782.69, 1.920.89, 0.85


(V)(VI)(VII)
Crystal data
Chemical formulaBaO11V6BaO11V6BaO11V6
Mr619619619
Crystal system, space groupHexagonal, P63mcHexagonal, P63mcHexagonal, P63mc
Temperature (K)293293293
a, c (Å)5.754 (3), 13.182 (4)5.746 (3), 13.160 (4)5.739 (4), 13.144 (4)
V3)378.0 (3)376.3 (3)374.9 (4)
Z222
Radiation typeMo KαMo KαMo Kα
µ (mm1)12.2812.3412.38
Crystal size (mm)0.1 × 0.08 × 0.060.1 × 0.08 × 0.060.1 × 0.08 × 0.06
Data collection
DiffractometerIPDS2T
diffractometer
IPDS2T
diffractometer
IPDS2T
diffractometer
Absorption correctionNumerical
Jana2006 (Petricek, Dusek & Palatinus, 2000)
Numerical
Jana2006 (Petricek, Dusek & Palatinus, 2000)
Numerical
Jana2006 (Petricek, Dusek & Palatinus, 2000)
Tmin, Tmax0.173, 0.2160.174, 0.2190.177, 0.219
No. of measured, independent and
observed [I > 3σ(I)] reflections
1506, 255, 150 1919, 319, 179 1534, 292, 128
Rint0.0690.0720.083
(sin θ/λ)max1)0.6280.6640.668
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 reflections255319292
No. of parameters171717
Δρmax, Δρmin (e Å3)1.17, 0.770.91, 0.851.61, 1.41

Computer programs: X-AREA, Jana2006; Absorb V6.1, Jana2006, Absorb V6.1, Jana2006 (Petricek, Dusek & Palatinus, 2006).

Selected geometric parameters (Å, º) for (I) top
Ba—V3i3.347 (5)V2—O1xxvi1.947 (10)
Ba—V3ii3.3469 (17)V2—O1xxvii1.947 (11)
Ba—V3iii3.347 (5)V2—O1xxv3.458 (7)
Ba—O12.781 (7)V2—O1xxviii3.458 (7)
Ba—O1iv2.781 (7)V2—O1xxix3.458 (8)
Ba—O1v2.781 (8)V2—O2xvii2.036 (10)
Ba—O1vi2.781 (7)V2—O2ix2.036 (10)
Ba—O1vii2.781 (7)V2—O2xi2.036 (12)
Ba—O1viii2.781 (8)V2—O3xvii3.429 (5)
Ba—O2i2.905 (12)V2—O3i3.429 (3)
Ba—O2ii2.905 (11)V2—O3ii3.429 (5)
Ba—O2ix2.905 (18)V3—O21.863 (13)
Ba—O2x2.905 (19)V3—O2iv1.863 (13)
Ba—O2xi2.905 (10)V3—O2v1.863 (16)
Ba—O2xii2.905 (11)V3—O32.140 (10)
V1—V1xiii2.898 (5)V3—O3xxx2.140 (10)
V1—V1xiv2.898 (5)O1—O1xxvi3.011 (12)
V1—V1xv2.898 (3)O1—O1iv2.786 (12)
V1—V1xvi2.898 (3)O1—O1xxvii3.011 (15)
V1—V2xvii3.483 (3)O1—O1v2.786 (15)
V1—V2xviii3.483 (3)O1—O1xxv2.737 (12)
V1—V2xix3.483 (3)O1—O1xxix2.737 (8)
V1—V2xx3.483 (3)O1—O2ix2.791 (14)
V1—O1ii3.448 (11)O1—O2xi2.791 (10)
V1—O1ix1.952 (13)O1—O3i2.902 (9)
V1—O1xxi1.952 (10)O1—O3ii2.902 (9)
V1—O1xx1.952 (10)O1—O3xxx2.759 (11)
V1—O1xxii3.448 (11)O2—O2xxvi2.571 (15)
V1—O1xxiii1.952 (5)O2—O2iv3.226 (15)
V1—O3xxiv2.050 (6)O2—O2xxvii2.571 (19)
V1—O3xxv2.050 (6)O2—O2v3.23 (2)
V2—V2xix2.787 (4)O2—O32.837 (11)
V2—O11.947 (10)O2—O3xxx2.837 (11)
O1ix—V1—O1xxi91.0 (4)O1xxvii—V2—O2xi163.5 (4)
O1ix—V1—O1xx180O2xvii—V2—O2ix78.3 (4)
O1ix—V1—O1xxiii89.0 (4)O2xvii—V2—O2xi78.3 (4)
O1ix—V1—O3xxiv92.9 (3)O2ix—V2—O2xi78.3 (6)
O1ix—V1—O3xxv87.1 (3)O2—V3—O2iv120.0 (7)
O1xxi—V1—O1xx89.0 (4)O2—V3—O2v120.0 (4)
O1xxi—V1—O1xxiii180O2—V3—O390
O1xxi—V1—O3xxiv92.9 (2)O2—V3—O3xxx90
O1xxi—V1—O3xxv87.1 (2)O2iv—V3—O2v120.0 (6)
O1xx—V1—O1xxiii91.0 (4)O2iv—V3—O390
O1xx—V1—O3xxiv87.1 (2)O2iv—V3—O3xxx90
O1xx—V1—O3xxv92.9 (2)O2v—V3—O390
O1xxiii—V1—O3xxiv87.1 (3)O2v—V3—O3xxx90
O1xxiii—V1—O3xxv92.9 (3)O3—V3—O3xxx180
O3xxiv—V1—O3xxv180V1xxxi—O1—V1xxxii95.8 (3)
O1—V2—O1xxvi101.3 (4)V1xxxi—O1—V2126.6 (3)
O1—V2—O1xxvii101.3 (3)V1xxxii—O1—V2126.6 (6)
O1—V2—O2xvii163.5 (3)V2xxxiii—O2—V2xxv86.4 (5)
O1—V2—O2ix89.0 (4)V2xxxiii—O2—V3136.8 (3)
O1—V2—O2xi89.0 (3)V2xxv—O2—V3136.8 (3)
O1xxvi—V2—O1xxvii101.3 (5)V1xxxiv—O3—V1xxxv89.9 (3)
O1xxvi—V2—O2xvii89.0 (3)V1xxxiv—O3—V1xxxvi89.9 (3)
O1xxvi—V2—O2ix163.5 (3)V1xxxiv—O3—V3125.3 (2)
O1xxvi—V2—O2xi89.0 (5)V1xxxv—O3—V1xxxvi89.9 (3)
O1xxvii—V2—O2xvii89.0 (4)V1xxxv—O3—V3125.3 (2)
O1xxvii—V2—O2ix89.0 (6)V1xxxvi—O3—V3125.3 (2)
Symmetry codes: (i) x, y+1, z1/2; (ii) x+1, y+1, z1/2; (iii) x+1, y+2, z1/2; (iv) y+1, xy+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, xy+1, z+1/2; (ix) y, x+y, z1/2; (x) y, x+y+1, z1/2; (xi) xy, x, z1/2; (xii) xy+1, x+1, z1/2; (xiii) y, xy1, z; (xiv) y+1, xy, z; (xv) x+y+1, x, z; (xvi) x+y+1, x+1, z; (xvii) x, y, z1/2; (xviii) x+1, y, z1/2; (xix) y, x, z+1/2; (xx) y+1, x, z+1/2; (xxi) xy+1, x, z1/2; (xxii) x+y, y1, z+1/2; (xxiii) x, xy, z+1/2; (xxiv) x, y1, z1; (xxv) y, x, z+1; (xxvi) y, xy, z; (xxvii) x+y, x, z; (xxviii) xy, 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) xy, x, z+1/2; (xxxiii) x, y, z+1/2; (xxxiv) x, y+1, z+1; (xxxv) y, xy, z+1; (xxxvi) x+y+1, x+1, z+1.
Selected geometric parameters (Å, º) for (II) top
Ba—V3i3.340 (5)V2—O1xxvi1.948 (13)
Ba—V3ii3.3400 (17)V2—O1xxvii1.948 (16)
Ba—V3iii3.340 (5)V2—O1xxv3.440 (9)
Ba—O12.787 (10)V2—O1xxviii3.440 (9)
Ba—O1iv2.787 (10)V2—O1xxix3.440 (11)
Ba—O1v2.787 (11)V2—O2xvii2.023 (13)
Ba—O1vi2.787 (10)V2—O2ix2.023 (13)
Ba—O1vii2.787 (10)V2—O2xi2.023 (16)
Ba—O1viii2.787 (11)V2—O3xvii3.421 (5)
Ba—O2i2.899 (16)V2—O3i3.421 (3)
Ba—O2ii2.899 (14)V2—O3ii3.421 (5)
Ba—O2ix2.90 (2)V3—O21.865 (18)
Ba—O2x2.90 (3)V3—O2iv1.865 (18)
Ba—O2xi2.899 (12)V3—O2v1.87 (2)
Ba—O2xii2.899 (14)V3—O32.125 (11)
V1—V1xiii2.892 (5)V3—O3xxx2.125 (11)
V1—V1xiv2.892 (5)O1—O1xxvi2.999 (16)
V1—V1xv2.892 (3)O1—O1iv2.786 (16)
V1—V1xvi2.892 (3)O1—O1xxvii3.00 (2)
V1—V2xvii3.478 (3)O1—O1v2.79 (2)
V1—V2xviii3.478 (3)O1—O1xxv2.706 (16)
V1—V2xix3.478 (3)O1—O1xxix2.706 (9)
V1—V2xx3.478 (3)O1—O2ix2.793 (19)
V1—O1ii3.439 (14)O1—O2xi2.793 (12)
V1—O1ix1.942 (18)O1—O3i2.897 (12)
V1—O1xxi1.942 (14)O1—O3ii2.897 (12)
V1—O1xx1.942 (14)O1—O3xxx2.750 (13)
V1—O1xxii3.439 (14)O2—O2xxvi2.55 (2)
V1—O1xxiii1.942 (7)O2—O2iv3.23 (2)
V1—O3xxiv2.051 (7)O2—O2xxvii2.55 (3)
V1—O3xxv2.051 (7)O2—O2v3.23 (3)
V2—V2xix2.769 (5)O2—O32.828 (14)
V2—O11.948 (13)O2—O3xxx2.828 (14)
O1ix—V1—O1xxi91.7 (6)O1xxvii—V2—O2xi164.1 (5)
O1ix—V1—O1xx180O2xvii—V2—O2ix78.3 (5)
O1ix—V1—O1xxiii88.3 (6)O2xvii—V2—O2xi78.3 (6)
O1ix—V1—O3xxiv93.0 (4)O2ix—V2—O2xi78.3 (8)
O1ix—V1—O3xxv87.0 (4)O2—V3—O2iv120.0 (9)
O1xxi—V1—O1xx88.3 (6)O2—V3—O2v120.0 (6)
O1xxi—V1—O1xxiii180O2—V3—O390
O1xxi—V1—O3xxiv93.0 (3)O2—V3—O3xxx90
O1xxi—V1—O3xxv87.0 (3)O2iv—V3—O2v120.0 (9)
O1xx—V1—O1xxiii91.7 (6)O2iv—V3—O390
O1xx—V1—O3xxiv87.0 (3)O2iv—V3—O3xxx90
O1xx—V1—O3xxv93.0 (3)O2v—V3—O390
O1xxiii—V1—O3xxiv87.0 (4)O2v—V3—O3xxx90
O1xxiii—V1—O3xxv93.0 (4)O3—V3—O3xxx180
O3xxiv—V1—O3xxv180V1xxxi—O1—V1xxxii96.3 (4)
O1—V2—O1xxvi100.7 (5)V1xxxi—O1—V2126.8 (4)
O1—V2—O1xxvii100.7 (4)V1xxxii—O1—V2126.8 (8)
O1—V2—O2xvii164.1 (4)V2xxxiii—O2—V2xxv86.4 (7)
O1—V2—O2ix89.4 (5)V2xxxiii—O2—V3136.8 (4)
O1—V2—O2xi89.4 (4)V2xxv—O2—V3136.8 (4)
O1xxvi—V2—O1xxvii100.7 (6)V1xxxiv—O3—V1xxxv89.7 (4)
O1xxvi—V2—O2xvii89.4 (4)V1xxxiv—O3—V1xxxvi89.7 (4)
O1xxvi—V2—O2ix164.1 (4)V1xxxiv—O3—V3125.5 (2)
O1xxvi—V2—O2xi89.4 (7)V1xxxv—O3—V1xxxvi89.7 (4)
O1xxvii—V2—O2xvii89.4 (5)V1xxxv—O3—V3125.5 (2)
O1xxvii—V2—O2ix89.4 (8)V1xxxvi—O3—V3125.5 (2)
Symmetry codes: (i) x, y+1, z1/2; (ii) x+1, y+1, z1/2; (iii) x+1, y+2, z1/2; (iv) y+1, xy+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, xy+1, z+1/2; (ix) y, x+y, z1/2; (x) y, x+y+1, z1/2; (xi) xy, x, z1/2; (xii) xy+1, x+1, z1/2; (xiii) y, xy1, z; (xiv) y+1, xy, z; (xv) x+y+1, x, z; (xvi) x+y+1, x+1, z; (xvii) x, y, z1/2; (xviii) x+1, y, z1/2; (xix) y, x, z+1/2; (xx) y+1, x, z+1/2; (xxi) xy+1, x, z1/2; (xxii) x+y, y1, z+1/2; (xxiii) x, xy, z+1/2; (xxiv) x, y1, z1; (xxv) y, x, z+1; (xxvi) y, xy, z; (xxvii) x+y, x, z; (xxviii) xy, 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) xy, x, z+1/2; (xxxiii) x, y, z+1/2; (xxxiv) x, y+1, z+1; (xxxv) y, xy, z+1; (xxxvi) x+y+1, x+1, z+1.
Selected geometric parameters (Å, º) for (III) top
Baa—O1a2.780 (8)V2b—O2axvii1.941 (14)
Baa—O1ai2.780 (8)V2b—O2av1.941 (14)
Baa—O1aii2.780 (9)V2b—O2avii1.941 (15)
Baa—O1b2.780 (8)V3a—O2a1.883 (13)
Baa—O1bi2.780 (8)V3a—O2ai1.883 (13)
Baa—O1bii2.780 (9)V3a—O2aii1.882 (16)
Baa—O2aiii2.895 (12)V3a—O3a2.001 (17)
Baa—O2aiv2.895 (10)V3a—O3bxiv2.242 (17)
Baa—O2av2.895 (18)O1a—O1axv2.965 (13)
Baa—O2avi2.895 (19)O1a—O1ai2.810 (13)
Baa—O2avii2.895 (10)O1a—O1axvi2.965 (17)
Baa—O2aviii2.895 (11)O1a—O1aii2.810 (17)
V1a—V1ai2.817 (12)O1a—O1bxviii2.713 (14)
V1a—V1aix2.958 (12)O1a—O1bxix2.713 (11)
V1a—V1aii2.817 (15)O1a—O2av2.766 (14)
V1a—V1ax2.958 (15)O1a—O2avii2.766 (9)
V1a—O1ai1.983 (17)O1a—O3aiii2.891 (10)
V1a—O1aii1.983 (12)O1a—O3aiv2.891 (10)
V1a—O1bxi1.927 (18)O1a—O3bxiv2.766 (11)
V1a—O1bxii1.927 (12)O1b—O1bxv2.965 (13)
V1a—O3axiii2.130 (11)O1b—O1bi2.810 (13)
V1a—O3bxiv1.965 (11)O1b—O1bxvi2.965 (17)
V2a—V2b2.76 (2)O1b—O1bii2.810 (17)
V2a—O1a1.883 (12)O1b—O2av2.766 (14)
V2a—O1axv1.883 (12)O1b—O2avii2.766 (9)
V2a—O1axvi1.883 (14)O1b—O3axx2.766 (11)
V2a—O2axvii2.069 (14)O1b—O3bxxi2.891 (10)
V2a—O2av2.069 (14)O1b—O3bxxii2.891 (10)
V2a—O2avii2.069 (15)O2a—O2axv2.521 (15)
V2b—O1b1.969 (12)O2a—O2axvi2.521 (19)
V2b—O1bxv1.969 (12)O2a—O3a2.834 (11)
V2b—O1bxvi1.969 (14)O2a—O3bxiv2.834 (11)
O1ai—V1a—O1aii90.2 (6)O1bxv—V2b—O2avii90.1 (5)
O1ai—V1a—O1bxi174.7 (7)O1bxvi—V2b—O2axvii90.1 (4)
O1ai—V1a—O1bxii87.8 (5)O1bxvi—V2b—O2av90.1 (6)
O1ai—V1a—O3axiii89.2 (4)O1bxvi—V2b—O2avii168.2 (8)
O1ai—V1a—O3bxiv89.0 (6)O2axvii—V2b—O2av81.0 (6)
O1aii—V1a—O1bxi87.8 (6)O2axvii—V2b—O2avii81.0 (6)
O1aii—V1a—O1bxii174.7 (5)O2av—V2b—O2avii81.0 (8)
O1aii—V1a—O3axiii89.2 (4)O2a—V3a—O2ai119.6 (6)
O1aii—V1a—O3bxiv89.0 (3)O2a—V3a—O2aii119.6 (4)
O1bxi—V1a—O1bxii93.6 (6)O2a—V3a—O3a93.7 (4)
O1bxi—V1a—O3axiii85.8 (6)O2a—V3a—O3bxiv86.3 (4)
O1bxi—V1a—O3bxiv95.9 (5)O2ai—V3a—O2aii119.6 (6)
O1bxii—V1a—O3axiii85.8 (3)O2ai—V3a—O3a93.7 (4)
O1bxii—V1a—O3bxiv95.9 (5)O2ai—V3a—O3bxiv86.3 (4)
O3axiii—V1a—O3bxiv177.4 (6)O2aii—V3a—O3a93.7 (4)
O1a—V2a—O1axv103.8 (6)O2aii—V3a—O3bxiv86.3 (4)
O1a—V2a—O1axvi103.8 (6)O3a—V3a—O3bxiv180
O1a—V2a—O2axvii159.4 (8)V1ai—O1a—V1aii90.5 (5)
O1a—V2a—O2av88.7 (4)V1ai—O1a—V2a127.6 (4)
O1a—V2a—O2avii88.7 (4)V1aii—O1a—V2a127.6 (7)
O1axv—V2a—O1axvi103.8 (7)V1axxiii—O1b—V1axxiv100.2 (5)
O1axv—V2a—O2axvii88.7 (4)V1axxiii—O1b—V2b126.5 (4)
O1axv—V2a—O2av159.4 (8)V1axxiv—O1b—V2b126.5 (7)
O1axv—V2a—O2avii88.7 (5)V2axxv—O2a—V2bxxv86.7 (7)
O1axvi—V2a—O2axvii88.7 (4)V2axxv—O2a—V3a131.0 (6)
O1axvi—V2a—O2av88.7 (6)V2bxxv—O2a—V3a142.2 (6)
O1axvi—V2a—O2avii159.4 (8)V1axxvi—O3a—V1axxvii88.0 (4)
O2axvii—V2a—O2av75.1 (5)V1axxvi—O3a—V1axxviii88.0 (4)
O2axvii—V2a—O2avii75.1 (6)V1axxvi—O3a—V3a126.7 (3)
O2av—V2a—O2avii75.1 (7)V1axxvii—O3a—V1axxviii88.0 (5)
O1b—V2b—O1bxv97.7 (6)V1axxvii—O3a—V3a126.7 (3)
O1b—V2b—O1bxvi97.7 (6)V1axxviii—O3a—V3a126.7 (3)
O1b—V2b—O2axvii168.2 (8)V1axx—O3b—V1axxix91.6 (5)
O1b—V2b—O2av90.1 (4)V1axx—O3b—V1axxx91.6 (5)
O1b—V2b—O2avii90.1 (3)V1axx—O3b—V3axx124.1 (3)
O1bxv—V2b—O1bxvi97.7 (7)V1axxix—O3b—V1axxx91.6 (6)
O1bxv—V2b—O2axvii90.1 (3)V1axxix—O3b—V3axx124.1 (3)
O1bxv—V2b—O2av168.2 (8)V1axxx—O3b—V3axx124.1 (4)
Symmetry codes: (i) y+1, xy+1, z; (ii) x+y, x+1, z; (iii) x, y+1, z1/2; (iv) x+1, y+1, z1/2; (v) y, x+y, z1/2; (vi) y, x+y+1, z1/2; (vii) xy, x, z1/2; (viii) xy+1, x+1, z1/2; (ix) y+2, xy+2, z; (x) x+y, x+2, z; (xi) y, x+y+1, z+1/2; (xii) xy+1, x+1, z+1/2; (xiii) x+1, y+2, z1/2; (xiv) x, y, z+1; (xv) y, xy, z; (xvi) x+y, x, z; (xvii) x, y, z1/2; (xviii) y, x+y, z+1/2; (xix) xy, x, z+1/2; (xx) x, y, z1; (xxi) x, y+1, z+1/2; (xxii) x+1, y+1, z+1/2; (xxiii) y1, x+y, z1/2; (xxiv) xy+1, x, z1/2; (xxv) x, y, z+1/2; (xxvi) x+1, y+2, z+1/2; (xxvii) y1, x+y, z+1/2; (xxviii) xy+1, x, z+1/2; (xxix) y+1, xy+1, z1; (xxx) x+y, x+1, z1.
Selected geometric parameters (Å, º) for (IV) top
Baa—O1a2.757 (8)V2b—O2av1.943 (10)
Baa—O1ai2.757 (8)V2b—O2avii1.943 (12)
Baa—O1aii2.757 (9)V3a—O2a1.842 (12)
Baa—O1b2.757 (8)V3a—O2ai1.842 (12)
Baa—O1bi2.757 (8)V3a—O2aii1.842 (15)
Baa—O1bii2.757 (9)V3a—O3a1.967 (12)
Baa—O2aiii2.887 (11)V3a—O3bxii2.232 (12)
Baa—O2aiv2.887 (10)O1a—O1axiii2.990 (13)
Baa—O2av2.887 (17)O1a—O1ai2.773 (13)
Baa—O2avi2.887 (17)O1a—O1axiv2.990 (16)
Baa—O2avii2.887 (9)O1a—O1aii2.773 (16)
Baa—O2aviii2.887 (10)O1a—O1bxvi2.729 (14)
V1a—V1ai2.748 (8)O1a—O1bxvii2.729 (10)
V1a—V1aii2.748 (10)O1a—O2av2.769 (13)
V1a—O1ai1.945 (15)O1a—O2avii2.769 (9)
V1a—O1aii1.945 (11)O1a—O3aiii2.886 (9)
V1a—O1bix1.951 (16)O1a—O3aiv2.886 (9)
V1a—O1bx1.951 (11)O1a—O3bxii2.769 (10)
V1a—O3axi2.149 (8)O1b—O1bxiii2.990 (13)
V1a—O3bxii1.956 (8)O1b—O1bi2.773 (13)
V2a—V2b2.754 (11)O1b—O1bxiv2.990 (16)
V2a—O1a1.877 (11)O1b—O1bii2.773 (16)
V2a—O1axiii1.877 (11)O1b—O2av2.769 (13)
V2a—O1axiv1.877 (13)O1b—O2avii2.769 (9)
V2a—O2axv2.119 (10)O1b—O3axviii2.769 (10)
V2a—O2av2.119 (10)O1b—O3bxix2.886 (9)
V2a—O2avii2.119 (12)O1b—O3bxx2.886 (9)
V2b—O1b1.993 (11)O2a—O2axiii2.581 (14)
V2b—O1bxiii1.993 (11)O2a—O2axiv2.581 (18)
V2b—O1bxiv1.993 (12)O2a—O3a2.790 (10)
V2b—O2axv1.943 (10)O2a—O3bxii2.790 (10)
O1ai—V1a—O1aii90.9 (5)O1bxiii—V2b—O2avii89.4 (5)
O1ai—V1a—O1bix174.3 (6)O1bxiv—V2b—O2axv89.4 (4)
O1ai—V1a—O1bx88.9 (5)O1bxiv—V2b—O2av89.4 (5)
O1ai—V1a—O3axi89.5 (4)O1bxiv—V2b—O2avii170.1 (5)
O1ai—V1a—O3bxii90.4 (5)O2axv—V2b—O2av83.2 (4)
O1aii—V1a—O1bix88.9 (5)O2axv—V2b—O2avii83.2 (4)
O1aii—V1a—O1bx174.3 (4)O2av—V2b—O2avii83.2 (6)
O1aii—V1a—O3axi89.5 (3)O2a—V3a—O2ai119.5 (6)
O1aii—V1a—O3bxii90.4 (3)O2a—V3a—O2aii119.5 (4)
O1bix—V1a—O1bx90.6 (5)O2a—V3a—O3a94.1 (3)
O1bix—V1a—O3axi84.8 (4)O2a—V3a—O3bxii85.9 (3)
O1bix—V1a—O3bxii95.2 (4)O2ai—V3a—O2aii119.5 (6)
O1bx—V1a—O3axi84.8 (3)O2ai—V3a—O3a94.1 (3)
O1bx—V1a—O3bxii95.2 (4)O2ai—V3a—O3bxii85.9 (3)
O3axi—V1a—O3bxii179.9 (4)O2aii—V3a—O3a94.1 (3)
O1a—V2a—O1axiii105.6 (5)O2aii—V3a—O3bxii85.9 (3)
O1a—V2a—O1axiv105.6 (4)O3a—V3a—O3bxii180
O1a—V2a—O2axv157.8 (5)V1ai—O1a—V1aii89.9 (4)
O1a—V2a—O2av87.5 (4)V1ai—O1a—V2a127.4 (3)
O1a—V2a—O2avii87.5 (3)V1aii—O1a—V2a127.4 (7)
O1axiii—V2a—O1axiv105.6 (6)V1axxi—O1b—V1axxii101.2 (4)
O1axiii—V2a—O2axv87.5 (3)V1axxi—O1b—V2b125.5 (3)
O1axiii—V2a—O2av157.8 (5)V1axxii—O1b—V2b125.5 (7)
O1axiii—V2a—O2avii87.5 (5)V2axxiii—O2a—V2bxxiii85.3 (5)
O1axiv—V2a—O2axv87.5 (4)V2axxiii—O2a—V3a130.6 (4)
O1axiv—V2a—O2av87.5 (5)V2bxxiii—O2a—V3a144.2 (4)
O1axiv—V2a—O2avii157.8 (5)V1axxiv—O3a—V1axxv89.1 (3)
O2axv—V2a—O2av75.0 (4)V1axxiv—O3a—V1axxvi89.1 (3)
O2axv—V2a—O2avii75.0 (4)V1axxiv—O3a—V3a125.9 (2)
O2av—V2a—O2avii75.0 (6)V1axxv—O3a—V1axxvi89.1 (4)
O1b—V2b—O1bxiii97.2 (4)V1axxv—O3a—V3a125.9 (2)
O1b—V2b—O1bxiv97.2 (4)V1axxvi—O3a—V3a125.9 (3)
O1b—V2b—O2axv170.1 (5)V1axviii—O3b—V1axxvii89.2 (4)
O1b—V2b—O2av89.4 (4)V1axviii—O3b—V1axxviii89.2 (4)
O1b—V2b—O2avii89.4 (3)V1axviii—O3b—V3axviii125.8 (3)
O1bxiii—V2b—O1bxiv97.2 (5)V1axxvii—O3b—V1axxviii89.2 (4)
O1bxiii—V2b—O2axv89.4 (3)V1axxvii—O3b—V3axviii125.8 (3)
O1bxiii—V2b—O2av170.1 (5)V1axxviii—O3b—V3axviii125.8 (3)
Symmetry codes: (i) y+1, xy+1, z; (ii) x+y, x+1, z; (iii) x, y+1, z1/2; (iv) x+1, y+1, z1/2; (v) y, x+y, z1/2; (vi) y, x+y+1, z1/2; (vii) xy, x, z1/2; (viii) xy+1, x+1, z1/2; (ix) y, x+y+1, z+1/2; (x) xy+1, x+1, z+1/2; (xi) x+1, y+2, z1/2; (xii) x, y, z+1; (xiii) y, xy, z; (xiv) x+y, x, z; (xv) x, y, z1/2; (xvi) y, x+y, z+1/2; (xvii) xy, x, z+1/2; (xviii) x, y, z1; (xix) x, y+1, z+1/2; (xx) x+1, y+1, z+1/2; (xxi) y1, x+y, z1/2; (xxii) xy+1, x, z1/2; (xxiii) x, y, z+1/2; (xxiv) x+1, y+2, z+1/2; (xxv) y1, x+y, z+1/2; (xxvi) xy+1, x, z+1/2; (xxvii) y+1, xy+1, z1; (xxviii) x+y, x+1, z1.
Selected geometric parameters (Å, º) for (V) top
Baa—O1a2.765 (7)V2b—O2av1.944 (12)
Baa—O1ai2.765 (7)V2b—O2avii1.944 (14)
Baa—O1aii2.765 (8)V3a—O2a1.847 (13)
Baa—O1b2.765 (7)V3a—O2ai1.847 (13)
Baa—O1bi2.765 (7)V3a—O2aii1.847 (15)
Baa—O1bii2.765 (8)V3a—O3a1.923 (11)
Baa—O2aiii2.883 (11)V3a—O3bxii2.251 (11)
Baa—O2aiv2.883 (10)O1a—O1axiii2.968 (12)
Baa—O2av2.883 (17)O1a—O1ai2.786 (12)
Baa—O2avi2.883 (18)O1a—O1axiv2.968 (16)
Baa—O2avii2.883 (9)O1a—O1aii2.786 (16)
Baa—O2aviii2.883 (10)O1a—O1bxvi2.704 (14)
V1a—V1ai2.744 (8)O1a—O1bxvii2.704 (10)
V1a—V1aii2.744 (9)O1a—O2av2.767 (14)
V1a—O1ai1.947 (15)O1a—O2avii2.767 (9)
V1a—O1aii1.947 (12)O1a—O3aiii2.882 (9)
V1a—O1bix1.941 (16)O1a—O3aiv2.882 (9)
V1a—O1bx1.941 (11)O1a—O3bxii2.769 (10)
V1a—O3axi2.157 (9)O1b—O1bxiii2.968 (12)
V1a—O3bxii1.951 (9)O1b—O1bi2.786 (12)
V2a—V2b2.741 (16)O1b—O1bxiv2.968 (16)
V2a—O1a1.877 (11)O1b—O1bii2.786 (16)
V2a—O1axiii1.877 (11)O1b—O2av2.767 (14)
V2a—O1axiv1.877 (13)O1b—O2avii2.767 (9)
V2a—O2axv2.097 (12)O1b—O3axviii2.769 (10)
V2a—O2av2.097 (12)O1b—O3bxix2.882 (9)
V2a—O2avii2.097 (14)O1b—O3bxx2.882 (9)
V2b—O1b1.980 (11)O2a—O2axiii2.568 (14)
V2b—O1bxiii1.980 (11)O2a—O2axiv2.568 (18)
V2b—O1bxiv1.980 (13)O2a—O3a2.782 (11)
V2b—O2axv1.944 (12)O2a—O3bxii2.782 (11)
O1ai—V1a—O1aii91.3 (5)O1bxiii—V2b—O2avii89.7 (5)
O1ai—V1a—O1bix173.9 (6)O1bxiv—V2b—O2axv89.7 (4)
O1ai—V1a—O1bx88.1 (5)O1bxiv—V2b—O2av89.7 (5)
O1ai—V1a—O3axi89.1 (4)O1bxiv—V2b—O2avii169.8 (6)
O1ai—V1a—O3bxii90.5 (4)O2axv—V2b—O2av82.7 (5)
O1aii—V1a—O1bix88.1 (5)O2axv—V2b—O2avii82.7 (5)
O1aii—V1a—O1bx173.9 (5)O2av—V2b—O2avii82.7 (7)
O1aii—V1a—O3axi89.1 (4)O2a—V3a—O2ai119.2 (6)
O1aii—V1a—O3bxii90.5 (3)O2a—V3a—O2aii119.2 (4)
O1bix—V1a—O1bx91.7 (5)O2a—V3a—O3a95.1 (2)
O1bix—V1a—O3axi84.9 (4)O2a—V3a—O3bxii84.9 (2)
O1bix—V1a—O3bxii95.5 (4)O2ai—V3a—O2aii119.2 (6)
O1bx—V1a—O3axi84.9 (3)O2ai—V3a—O3a95.1 (2)
O1bx—V1a—O3bxii95.5 (4)O2ai—V3a—O3bxii84.9 (2)
O3axi—V1a—O3bxii179.4 (5)O2aii—V3a—O3a95.1 (2)
O1a—V2a—O1axiii104.5 (6)O2aii—V3a—O3bxii84.9 (2)
O1a—V2a—O1axiv104.5 (5)O3a—V3a—O3bxii180
O1a—V2a—O2axv159.1 (6)V1ai—O1a—V1aii89.6 (4)
O1a—V2a—O2av88.0 (4)V1ai—O1a—V2a128.0 (3)
O1a—V2a—O2avii88.0 (3)V1aii—O1a—V2a128.0 (7)
O1axiii—V2a—O1axiv104.5 (6)V1axxi—O1b—V1axxii101.7 (5)
O1axiii—V2a—O2axv88.0 (3)V1axxi—O1b—V2b125.6 (3)
O1axiii—V2a—O2av159.1 (6)V1axxii—O1b—V2b125.6 (7)
O1axiii—V2a—O2avii88.0 (5)V2axxiii—O2a—V2bxxiii85.3 (6)
O1axiv—V2a—O2axv88.0 (4)V2axxiii—O2a—V3a129.9 (4)
O1axiv—V2a—O2av88.0 (5)V2bxxiii—O2a—V3a144.8 (4)
O1axiv—V2a—O2avii159.1 (7)V1axxiv—O3a—V1axxv88.5 (4)
O2axv—V2a—O2av75.5 (5)V1axxiv—O3a—V1axxvi88.5 (4)
O2axv—V2a—O2avii75.5 (5)V1axxiv—O3a—V3a126.3 (3)
O2av—V2a—O2avii75.5 (6)V1axxv—O3a—V1axxvi88.5 (4)
O1b—V2b—O1bxiii97.1 (5)V1axxv—O3a—V3a126.3 (3)
O1b—V2b—O1bxiv97.1 (5)V1axxvi—O3a—V3a126.3 (3)
O1b—V2b—O2axv169.8 (6)V1axviii—O3b—V1axxvii89.4 (4)
O1b—V2b—O2av89.7 (4)V1axviii—O3b—V1axxviii89.4 (4)
O1b—V2b—O2avii89.7 (3)V1axviii—O3b—V3axviii125.7 (3)
O1bxiii—V2b—O1bxiv97.1 (6)V1axxvii—O3b—V1axxviii89.4 (4)
O1bxiii—V2b—O2axv89.7 (3)V1axxvii—O3b—V3axviii125.7 (3)
O1bxiii—V2b—O2av169.8 (6)V1axxviii—O3b—V3axviii125.7 (3)
Symmetry codes: (i) y+1, xy+1, z; (ii) x+y, x+1, z; (iii) x, y+1, z1/2; (iv) x+1, y+1, z1/2; (v) y, x+y, z1/2; (vi) y, x+y+1, z1/2; (vii) xy, x, z1/2; (viii) xy+1, x+1, z1/2; (ix) y, x+y+1, z+1/2; (x) xy+1, x+1, z+1/2; (xi) x+1, y+2, z1/2; (xii) x, y, z+1; (xiii) y, xy, z; (xiv) x+y, x, z; (xv) x, y, z1/2; (xvi) y, x+y, z+1/2; (xvii) xy, x, z+1/2; (xviii) x, y, z1; (xix) x, y+1, z+1/2; (xx) x+1, y+1, z+1/2; (xxi) y1, x+y, z1/2; (xxii) xy+1, x, z1/2; (xxiii) x, y, z+1/2; (xxiv) x+1, y+2, z+1/2; (xxv) y1, x+y, z+1/2; (xxvi) xy+1, x, z+1/2; (xxvii) y+1, xy+1, z1; (xxviii) x+y, x+1, z1.
Selected geometric parameters (Å, º) for (VI) top
Baa—O1a2.751 (6)V2b—O2av1.961 (10)
Baa—O1ai2.751 (6)V2b—O2avii1.961 (11)
Baa—O1aii2.751 (6)V3a—O2a1.825 (11)
Baa—O1b2.751 (6)V3a—O2ai1.825 (11)
Baa—O1bi2.751 (6)V3a—O2aii1.825 (12)
Baa—O1bii2.751 (6)V3a—O3a1.922 (9)
Baa—O2aiii2.877 (9)V3a—O3bxii2.256 (9)
Baa—O2aiv2.877 (9)O1a—O1axiii2.989 (9)
Baa—O2av2.877 (15)O1a—O1ai2.757 (9)
Baa—O2avi2.877 (15)O1a—O1axiv2.989 (12)
Baa—O2avii2.877 (8)O1a—O1aii2.757 (11)
Baa—O2aviii2.877 (9)O1a—O1bxvi2.713 (10)
V1a—V1ai2.718 (6)O1a—O1bxvii2.713 (7)
V1a—V1aii2.718 (7)O1a—O2av2.770 (11)
V1a—O1ai1.930 (11)O1a—O2avii2.770 (7)
V1a—O1aii1.930 (9)O1a—O3aiii2.878 (7)
V1a—O1bix1.944 (12)O1a—O3aiv2.878 (7)
V1a—O1bx1.944 (8)O1a—O3bxii2.754 (8)
V1a—O3axi2.156 (7)O1b—O1bxiii2.989 (9)
V1a—O3bxii1.940 (7)O1b—O1bi2.757 (9)
V2a—V2b2.738 (14)O1b—O1bxiv2.989 (12)
V2a—O1a1.889 (8)O1b—O1bii2.757 (11)
V2a—O1axiii1.889 (8)O1b—O2av2.770 (11)
V2a—O1axiv1.889 (10)O1b—O2avii2.770 (7)
V2a—O2axv2.104 (10)O1b—O3axviii2.754 (8)
V2a—O2av2.104 (10)O1b—O3bxix2.878 (7)
V2a—O2avii2.104 (11)O1b—O3bxx2.878 (7)
V2b—O1b1.984 (9)O2a—O2axiii2.598 (12)
V2b—O1bxiii1.984 (9)O2a—O2axiv2.598 (15)
V2b—O1bxiv1.984 (10)O2a—O3a2.769 (9)
V2b—O2axv1.961 (10)O2a—O3bxii2.769 (9)
O1ai—V1a—O1aii91.2 (4)O1bxiii—V2b—O2avii89.2 (4)
O1ai—V1a—O1bix173.6 (4)O1bxiv—V2b—O2axv89.2 (3)
O1ai—V1a—O1bx88.9 (3)O1bxiv—V2b—O2av89.2 (4)
O1ai—V1a—O3axi89.4 (3)O1bxiv—V2b—O2avii169.5 (5)
O1ai—V1a—O3bxii90.8 (3)O2axv—V2b—O2av83.0 (4)
O1aii—V1a—O1bix88.9 (3)O2axv—V2b—O2avii83.0 (4)
O1aii—V1a—O1bx173.6 (4)O2av—V2b—O2avii83.0 (6)
O1aii—V1a—O3axi89.4 (3)O2a—V3a—O2ai119.2 (5)
O1aii—V1a—O3bxii90.8 (2)O2a—V3a—O2aii119.2 (3)
O1bix—V1a—O1bx90.3 (4)O2a—V3a—O3a95.25 (18)
O1bix—V1a—O3axi84.2 (3)O2a—V3a—O3bxii84.75 (18)
O1bix—V1a—O3bxii95.6 (3)O2ai—V3a—O2aii119.2 (5)
O1bx—V1a—O3axi84.2 (2)O2ai—V3a—O3a95.25 (18)
O1bx—V1a—O3bxii95.6 (3)O2ai—V3a—O3bxii84.75 (18)
O3axi—V1a—O3bxii179.8 (4)O2aii—V3a—O3a95.25 (18)
O1a—V2a—O1axiii104.6 (4)O2aii—V3a—O3bxii84.75 (18)
O1a—V2a—O1axiv104.6 (4)O3a—V3a—O3bxii180
O1a—V2a—O2axv159.5 (5)V1ai—O1a—V1aii89.5 (3)
O1a—V2a—O2av87.7 (3)V1ai—O1a—V2a128.0 (3)
O1a—V2a—O2avii87.7 (3)V1aii—O1a—V2a128.0 (5)
O1axiii—V2a—O1axiv104.6 (5)V1axxi—O1b—V1axxii102.3 (3)
O1axiii—V2a—O2axv87.7 (3)V1axxi—O1b—V2b124.9 (2)
O1axiii—V2a—O2av159.5 (5)V1axxii—O1b—V2b124.9 (5)
O1axiii—V2a—O2avii87.7 (4)V2axxiii—O2a—V2bxxiii84.6 (5)
O1axiv—V2a—O2axv87.7 (3)V2axxiii—O2a—V3a130.2 (3)
O1axiv—V2a—O2av87.7 (4)V2bxxiii—O2a—V3a145.1 (4)
O1axiv—V2a—O2avii159.5 (5)V1axxiv—O3a—V1axxv89.2 (3)
O2axv—V2a—O2av76.3 (4)V1axxiv—O3a—V1axxvi89.2 (3)
O2axv—V2a—O2avii76.3 (4)V1axxiv—O3a—V3a125.8 (2)
O2av—V2a—O2avii76.3 (5)V1axxv—O3a—V1axxvi89.2 (3)
O1b—V2b—O1bxiii97.7 (4)V1axxv—O3a—V3a125.8 (2)
O1b—V2b—O1bxiv97.7 (4)V1axxvi—O3a—V3a125.8 (2)
O1b—V2b—O2axv169.5 (5)V1axviii—O3b—V1axxvii88.9 (3)
O1b—V2b—O2av89.2 (3)V1axviii—O3b—V1axxviii88.9 (3)
O1b—V2b—O2avii89.2 (2)V1axviii—O3b—V3axviii126.0 (2)
O1bxiii—V2b—O1bxiv97.7 (5)V1axxvii—O3b—V1axxviii88.9 (3)
O1bxiii—V2b—O2axv89.2 (2)V1axxvii—O3b—V3axviii126.0 (2)
O1bxiii—V2b—O2av169.5 (5)V1axxviii—O3b—V3axviii126.0 (2)
Symmetry codes: (i) y+1, xy+1, z; (ii) x+y, x+1, z; (iii) x, y+1, z1/2; (iv) x+1, y+1, z1/2; (v) y, x+y, z1/2; (vi) y, x+y+1, z1/2; (vii) xy, x, z1/2; (viii) xy+1, x+1, z1/2; (ix) y, x+y+1, z+1/2; (x) xy+1, x+1, z+1/2; (xi) x+1, y+2, z1/2; (xii) x, y, z+1; (xiii) y, xy, z; (xiv) x+y, x, z; (xv) x, y, z1/2; (xvi) y, x+y, z+1/2; (xvii) xy, x, z+1/2; (xviii) x, y, z1; (xix) x, y+1, z+1/2; (xx) x+1, y+1, z+1/2; (xxi) y1, x+y, z1/2; (xxii) xy+1, x, z1/2; (xxiii) x, y, z+1/2; (xxiv) x+1, y+2, z+1/2; (xxv) y1, x+y, z+1/2; (xxvi) xy+1, x, z+1/2; (xxvii) y+1, xy+1, z1; (xxviii) x+y, x+1, z1.
Selected geometric parameters (Å, º) for (VII) top
Baa—O1a2.749 (8)V2b—O2av1.914 (10)
Baa—O1ai2.749 (8)V2b—O2avii1.914 (12)
Baa—O1aii2.749 (9)V3a—O2a1.848 (12)
Baa—O1b2.749 (8)V3a—O2ai1.848 (12)
Baa—O1bi2.749 (8)V3a—O2aii1.848 (14)
Baa—O1bii2.749 (9)V3a—O3a1.896 (11)
Baa—O2aiii2.875 (11)V3a—O3bxii2.275 (11)
Baa—O2aiv2.875 (10)O1a—O1axiii2.981 (14)
Baa—O2av2.875 (17)O1a—O1ai2.758 (14)
Baa—O2avi2.875 (17)O1a—O1axiv2.981 (17)
Baa—O2avii2.875 (10)O1a—O1aii2.758 (17)
Baa—O2aviii2.875 (11)O1a—O1bxvi2.708 (15)
V1a—V1ai2.688 (8)O1a—O1bxvii2.708 (11)
V1a—V1aii2.688 (8)O1a—O2av2.760 (14)
V1a—O1ai1.931 (16)O1a—O2avii2.760 (9)
V1a—O1aii1.931 (12)O1a—O3aiii2.874 (10)
V1a—O1bix1.942 (16)O1a—O3aiv2.874 (10)
V1a—O1bx1.942 (12)O1a—O3bxii2.753 (11)
V1a—O3axi2.175 (8)O1b—O1bxiii2.981 (14)
V1a—O3bxii1.916 (8)O1b—O1bi2.758 (14)
V2a—V2b2.735 (11)O1b—O1bxiv2.981 (17)
V2a—O1a1.868 (12)O1b—O1bii2.758 (17)
V2a—O1axiii1.868 (12)O1b—O2av2.760 (14)
V2a—O1axiv1.868 (14)O1b—O2avii2.760 (9)
V2a—O2axv2.114 (10)O1b—O3axviii2.753 (11)
V2a—O2av2.114 (10)O1b—O3bxix2.874 (10)
V2a—O2avii2.114 (12)O1b—O3bxx2.874 (10)
V2b—O1b2.001 (11)O2a—O2axiii2.554 (14)
V2b—O1bxiii2.001 (11)O2a—O2axiv2.554 (18)
V2b—O1bxiv2.001 (13)O2a—O3a2.780 (10)
V2b—O2axv1.914 (10)O2a—O3bxii2.780 (10)
O1ai—V1a—O1aii91.1 (5)O1bxiii—V2b—O2avii89.6 (5)
O1ai—V1a—O1bix172.3 (6)O1bxiv—V2b—O2axv89.6 (4)
O1ai—V1a—O1bx88.7 (5)O1bxiv—V2b—O2av89.6 (5)
O1ai—V1a—O3axi88.6 (4)O1bxiv—V2b—O2avii171.1 (5)
O1ai—V1a—O3bxii91.4 (4)O2axv—V2b—O2av83.7 (4)
O1aii—V1a—O1bix88.7 (5)O2axv—V2b—O2avii83.7 (5)
O1aii—V1a—O1bx172.3 (4)O2av—V2b—O2avii83.7 (6)
O1aii—V1a—O3axi88.6 (3)O2a—V3a—O2ai119.0 (6)
O1aii—V1a—O3bxii91.4 (3)O2a—V3a—O2aii119.0 (4)
O1bix—V1a—O1bx90.5 (5)O2a—V3a—O3a95.9 (2)
O1bix—V1a—O3axi83.7 (4)O2a—V3a—O3bxii84.1 (2)
O1bix—V1a—O3bxii96.3 (4)O2ai—V3a—O2aii119.0 (6)
O1bx—V1a—O3axi83.7 (3)O2ai—V3a—O3a95.9 (2)
O1bx—V1a—O3bxii96.3 (4)O2ai—V3a—O3bxii84.1 (2)
O3axi—V1a—O3bxii180O2aii—V3a—O3a95.9 (2)
O1a—V2a—O1axiii105.9 (5)O2aii—V3a—O3bxii84.1 (2)
O1a—V2a—O1axiv105.9 (4)O3a—V3a—O3bxii180
O1a—V2a—O2axv157.1 (5)V1ai—O1a—V1aii88.2 (4)
O1a—V2a—O2av87.5 (4)V1ai—O1a—V2a127.9 (3)
O1a—V2a—O2avii87.5 (3)V1aii—O1a—V2a127.9 (7)
O1axiii—V2a—O1axiv105.9 (6)V1axxi—O1b—V1axxii103.5 (4)
O1axiii—V2a—O2axv87.5 (3)V1axxi—O1b—V2b124.7 (3)
O1axiii—V2a—O2av157.1 (5)V1axxii—O1b—V2b124.7 (7)
O1axiii—V2a—O2avii87.5 (5)V2axxiii—O2a—V2bxxiii85.4 (5)
O1axiv—V2a—O2axv87.5 (4)V2axxiii—O2a—V3a128.4 (3)
O1axiv—V2a—O2av87.5 (5)V2bxxiii—O2a—V3a146.3 (4)
O1axiv—V2a—O2avii157.1 (5)V1axxiv—O3a—V1axxv89.0 (3)
O2axv—V2a—O2av74.3 (4)V1axxiv—O3a—V1axxvi89.0 (3)
O2axv—V2a—O2avii74.3 (4)V1axxiv—O3a—V3a125.9 (2)
O2av—V2a—O2avii74.3 (6)V1axxv—O3a—V1axxvi89.0 (4)
O1b—V2b—O1bxiii96.3 (5)V1axxv—O3a—V3a125.9 (2)
O1b—V2b—O1bxiv96.3 (4)V1axxvi—O3a—V3a125.9 (3)
O1b—V2b—O2axv171.1 (5)V1axviii—O3b—V1axxvii89.1 (4)
O1b—V2b—O2av89.6 (4)V1axviii—O3b—V1axxviii89.1 (4)
O1b—V2b—O2avii89.6 (3)V1axviii—O3b—V3axviii125.9 (3)
O1bxiii—V2b—O1bxiv96.3 (6)V1axxvii—O3b—V1axxviii89.1 (4)
O1bxiii—V2b—O2axv89.6 (3)V1axxvii—O3b—V3axviii125.9 (3)
O1bxiii—V2b—O2av171.1 (5)V1axxviii—O3b—V3axviii125.9 (3)
Symmetry codes: (i) y+1, xy+1, z; (ii) x+y, x+1, z; (iii) x, y+1, z1/2; (iv) x+1, y+1, z1/2; (v) y, x+y, z1/2; (vi) y, x+y+1, z1/2; (vii) xy, x, z1/2; (viii) xy+1, x+1, z1/2; (ix) y, x+y+1, z+1/2; (x) xy+1, x+1, z+1/2; (xi) x+1, y+2, z1/2; (xii) x, y, z+1; (xiii) y, xy, z; (xiv) x+y, x, z; (xv) x, y, z1/2; (xvi) y, x+y, z+1/2; (xvii) xy, x, z+1/2; (xviii) x, y, z1; (xix) x, y+1, z+1/2; (xx) x+1, y+1, z+1/2; (xxi) y1, x+y, z1/2; (xxii) xy+1, x, z1/2; (xxiii) x, y, z+1/2; (xxiv) x+1, y+2, z+1/2; (xxv) y1, x+y, z+1/2; (xxvi) xy+1, x, z+1/2; (xxvii) y+1, xy+1, z1; (xxviii) x+y, x+1, z1.
 

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