Persistence of the stereochemical activity of the Bi³⁺ lone electron pair in Bi₂Ga₄O₉ up to 50 GPa and crystal structure of the high-pressure phase

The crystal structure of the high-pressure phase of bismuth gallium oxide, Bi₂Ga₄O₉, was determined up to 30.5 (5) GPa from in situ single-crystal in-house and synchrotron X-ray diffraction. Structures were refined at ambient conditions and at pressures of 3.3 (2), 6.2 (3), 8.9 (1) and 14.9 (3) GPa for the low-pressure phase, and at 21.4 (5) and 30.5 (5) GPa for the high-pressure phase. The mode-Grüneisen parameters for the Raman modes of the low-pressure structure and the changes of the modes induced by the phase transition were obtained from Raman spectroscopic measurements. Complementary quantum-mechanical calculations based on density-functional theory were performed between 0 and 50 GPa. The phase transition is driven by a large spontaneous displacement of one O atom from a fully constrained position. The density-functional theory (DFT) model confirmed the persistence of the stereochemical activity of the lone electron pair up to at least 50 GPa in accordance with the crystal structure of the high-pressure phase. While the stereochemcial activity of the lone electron pair of Bi is reduced at increasing pressure, a symmetrization of the bismuth coordination was not observed in this pressure range. This shows an unexpected stability of the localization of the lone electron pair and of its stereochemical activity at high pressure.

Computing details

Data collection: CrysAlis CCD, Oxford Diffraction for ambient; CAD4_0 for 3.3GPa, 6.2GPa, 8.9GPa; DIF4 (Eichhorn 1987) for 14.9GPa, 21.4GPa, 30.5GPa. Cell refinement: CrysAlis RED, Oxford Diffraction for ambient; CAD4_0 for 3.3GPa, 6.2GPa, 8.9GPa; DIF4 (Eichhorn 1987) for 14.9GPa, 21.4GPa, 30.5GPa. Data reduction: CrysAlis, Oxford Diffraction for ambient; Win-IntegrStp, version 3.5 by Angel (2004) www.crystal.vt.edu/crystal Absorb v6.0 by Angel (2003) www.crystal.vt.edu/crystal for 3.3GPa, 6.2GPa, 8.9GPa; REDUCE by Eichhorn (1987) HASYLAB/DESY, Hamburg, Germany AVSORT by Eichhorn (1978) HASYLAB/DESY, Hamburg, Germany Absorb v6.0 by Angel (2003) www.crystal.vt.edu/crystal for 14.9GPa, 21.4GPa, 30.5GPa. Program(s) used to solve structure: SIR2004 (Burla2004) for ambient; SHELXS97 (sheldrick, 1997) for 30.5GPa. For all structures, program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ATOMS (Dowty, 1999); software used to prepare material for publication: LATEX.

bismuth gallium oxide (ambient)

Crystal data

Bi2Ga4O9	F(000) = 724
Mr = 840.84	Dx = 7.214 Mg m^−3
Orthorhombic, Pbam	Mo Kα radiation, λ = 0.71073 Å
a = 7.9264 (4) Å	µ = 59.05 mm^−1
b = 8.2922 (4) Å	T = 293 K
c = 5.8892 (3) Å	, pale-yellow
V = 387.08 (3) Å^3	0.06 × 0.05 × 0.05 mm
Z = 2

Data collection

Xcalibur3 four-circle diffractometer, Oxford diffraction	609 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	Rint = 0.030
Graphite monochromator	θmax = 31.5°, θmin = 4.9°
Detector resolution: Sapphire3 CCD camera pixels mm^-1	h = −10→10
504 exposures, 0.75 deg frame rotation, 120 s exposure time scans	k = −12→12
3515 measured reflections	l = −8→8
641 independent reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.021	w = 1/[σ^2(Fo^2) + (0.0234P)^2 + 2.771P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.051	(Δ/σ)max < 0.001
S = 1.26	Δρmax = 2.57 e Å^−3
641 reflections	Δρmin = −1.63 e Å^−3
44 parameters	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
6 restraints	Extinction coefficient: 0.0090 (5)

Special details

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Bi1	0.32564 (4)	0.17119 (3)	0.0000	0.00472 (13)
Ga1	0.0000	0.0000	0.25826 (12)	0.00307 (17)
Ga2	0.14870 (12)	0.33727 (8)	0.5000	0.00339 (17)
O1	0.3528 (8)	0.4312 (6)	0.0000	0.0047 (10)
O2	0.3700 (8)	0.4070 (6)	0.5000	0.0061 (10)
O3	0.1301 (5)	0.2072 (4)	0.2422 (7)	0.0054 (7)
O4	0.0000	0.5000	0.5000	0.028 (2)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Bi1	0.0032 (2)	0.00527 (15)	0.00574 (15)	−0.00041 (8)	0.000	0.000
Ga1	0.0025 (4)	0.0053 (3)	0.0014 (3)	0.0002 (2)	0.000	0.000
Ga2	0.0026 (4)	0.0051 (3)	0.0025 (3)	−0.0002 (2)	0.000	0.000
O1	0.006 (3)	0.0052 (19)	0.003 (2)	−0.0019 (17)	0.000	0.000
O2	0.004 (3)	0.011 (2)	0.002 (2)	−0.0051 (18)	0.000	0.000
O3	0.0040 (19)	0.0084 (13)	0.0037 (14)	−0.0027 (12)	0.0004 (14)	−0.0018 (13)
O4	0.025 (4)	0.017 (3)	0.044 (4)	0.012 (3)	0.000	0.000

Geometric parameters (Å, º)

Bi1—O3^i	2.128 (4)	Ga1—Ga1^vii	2.8473 (14)
Bi1—O3	2.128 (4)	Ga1—Bi1^iii	3.3152 (4)
Bi1—O1	2.166 (5)	Ga2—O4	1.7917 (9)
Bi1—O1^ii	2.442 (5)	Ga2—O2	1.847 (6)
Bi1—Ga1^iii	3.3152 (4)	Ga2—O3	1.868 (4)
Bi1—Ga1	3.3152 (4)	Ga2—O3^viii	1.868 (4)
Ga1—O2^ii	1.919 (4)	O1—Ga1^ix	2.000 (4)
Ga1—O2^iv	1.919 (4)	O1—Ga1^x	2.000 (4)
Ga1—O1^v	2.000 (4)	O1—Bi1^ix	2.442 (5)
Ga1—O1^ii	2.000 (4)	O2—Ga1^xi	1.919 (4)
Ga1—O3	2.006 (3)	O2—Ga1^ix	1.919 (4)
Ga1—O3^vi	2.006 (3)	O4—Ga2^xii	1.7917 (9)
O3^i—Bi1—O3	84.2 (2)	O3^vi—Ga1—Ga1^vii	92.70 (11)
O3^i—Bi1—O1	86.14 (15)	O2^ii—Ga1—Bi1^iii	125.90 (17)
O3—Bi1—O1	86.14 (15)	O2^iv—Ga1—Bi1^iii	95.40 (18)
O3^i—Bi1—O1^ii	72.09 (13)	O1^v—Ga1—Bi1^iii	47.09 (15)
O3—Bi1—O1^ii	72.09 (13)	O1^ii—Ga1—Bi1^iii	89.04 (16)
O1—Bi1—O1^ii	150.30 (9)	O3—Ga1—Bi1^iii	138.19 (12)
O3^i—Bi1—Ga1^iii	35.44 (9)	O3^vi—Ga1—Bi1^iii	37.95 (11)
O3—Bi1—Ga1^iii	78.49 (11)	Ga1^vii—Ga1—Bi1^iii	117.309 (11)
O1—Bi1—Ga1^iii	120.22 (14)	O2^ii—Ga1—Bi1	95.40 (18)
O1^ii—Bi1—Ga1^iii	36.87 (9)	O2^iv—Ga1—Bi1	125.90 (17)
O3^i—Bi1—Ga1	78.49 (11)	O1^v—Ga1—Bi1	89.04 (16)
O3—Bi1—Ga1	35.44 (9)	O1^ii—Ga1—Bi1	47.09 (15)
O1—Bi1—Ga1	120.22 (14)	O3—Ga1—Bi1	37.95 (11)
O1^ii—Bi1—Ga1	36.87 (9)	O3^vi—Ga1—Bi1	138.19 (12)
Ga1^iii—Bi1—Ga1	54.62 (2)	Ga1^vii—Ga1—Bi1	117.309 (11)
O2^ii—Ga1—O2^iv	84.2 (3)	Bi1^iii—Ga1—Bi1	125.38 (2)
O2^ii—Ga1—O1^v	172.7 (2)	O4—Ga2—O2	112.89 (17)
O2^iv—Ga1—O1^v	97.81 (17)	O4—Ga2—O3	112.51 (13)
O2^ii—Ga1—O1^ii	97.81 (17)	O2—Ga2—O3	104.83 (16)
O2^iv—Ga1—O1^ii	172.7 (2)	O4—Ga2—O3^viii	112.51 (13)
O1^v—Ga1—O1^ii	81.0 (3)	O2—Ga2—O3^viii	104.83 (16)
O2^ii—Ga1—O3	95.9 (2)	O3—Ga2—O3^viii	108.7 (2)
O2^iv—Ga1—O3	88.1 (2)	Ga1^ix—O1—Ga1^x	99.0 (3)
O1^v—Ga1—O3	91.13 (19)	Ga1^ix—O1—Bi1	109.99 (18)
O1^ii—Ga1—O3	84.76 (18)	Ga1^x—O1—Bi1	109.99 (18)
O2^ii—Ga1—O3^vi	88.1 (2)	Ga1^ix—O1—Bi1^ix	96.04 (16)
O2^iv—Ga1—O3^vi	95.9 (2)	Ga1^x—O1—Bi1^ix	96.04 (16)
O1^v—Ga1—O3^vi	84.76 (18)	Bi1—O1—Bi1^ix	138.9 (3)
O1^ii—Ga1—O3^vi	91.13 (19)	Ga2—O2—Ga1^xi	129.48 (18)
O3—Ga1—O3^vi	174.6 (2)	Ga2—O2—Ga1^ix	129.48 (18)
O2^ii—Ga1—Ga1^vii	42.12 (13)	Ga1^xi—O2—Ga1^ix	95.8 (3)
O2^iv—Ga1—Ga1^vii	42.12 (13)	Ga2—O3—Ga1	119.8 (2)
O1^v—Ga1—Ga1^vii	139.49 (13)	Ga2—O3—Bi1	124.6 (2)
O1^ii—Ga1—Ga1^vii	139.49 (13)	Ga1—O3—Bi1	106.61 (15)
O3—Ga1—Ga1^vii	92.70 (11)	Ga2^xii—O4—Ga2	180.0

Symmetry codes: (i) x, y, −z; (ii) −x+1/2, y−1/2, z; (iii) −x, −y, −z; (iv) x−1/2, −y+1/2, −z+1; (v) x−1/2, −y+1/2, −z; (vi) −x, −y, z; (vii) −x, −y, −z+1; (viii) x, y, −z+1; (ix) −x+1/2, y+1/2, z; (x) x+1/2, −y+1/2, −z; (xi) x+1/2, −y+1/2, −z+1; (xii) −x, −y+1, −z+1.

bismuth gallium oxide (3.3GPa)

Crystal data

Bi2Ga4O9	Dx = 7.358 Mg m^−3
Mr = 840.84	Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, Pbam	Cell parameters from 25 reflections
a = 7.848 (6) Å	θ = 10–15°
b = 8.230 (5) Å	µ = 60.14 mm^−1
c = 5.875 (3) Å	T = 293 K
V = 379.5 (4) Å^3	Rectangular plate, pale-yellow
Z = 2	0.11 × 0.09 × 0.04 mm
F(000) = 724

Data collection

Nonius CAD4 kappa-four-circle diffractometer	413 independent reflections
Radiation source: fine-focus sealed tube	413 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.034
Detector resolution: Point detector pixels mm^-1	θmax = 42.4°, θmin = 3.5°
ω scan, step scan, fixed–phi method	h = −8→8
Absorption correction: gaussian Gaussian integration over a grid of 16 x 16 x 16 points = 4096 total grid points Based upon method of Burnham (1966) Data corrected for diamond-anvil cell absorption Note that exptl_absorpt_correction_tmin and _tmax the total correction factors applied to the intensities The individual factors are: range of dac transmission factors (min-max) 0.293 0.403 thickness of diamond anvil 1: 1.300 mm, mu = 0.2025 mm-1 thickness of platten 1: 4.000 mm, mu = 0.0473 mm-1 thickness of diamond anvil 2: 1.300 mm, mu = 0.2025 mm-1 thickness of platten 2: 4.000 mm, mu = 0.0473 mm-1 No gasket shadowing corrections were made	k = −14→14
Tmin = 0.277, Tmax = 0.380	l = −9→9
1247 measured reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.028	w = 1/[σ^2(Fo^2) + (0.0329P)^2 + 17.8425P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.077	(Δ/σ)max < 0.001
S = 1.19	Δρmax = 3.13 e Å^−3
413 reflections	Δρmin = −3.05 e Å^−3
21 parameters	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
0 restraints	Extinction coefficient: 0.0170 (12)

Special details

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Bi1	0.33178 (12)	0.16775 (7)	0.0000	0.00634 (18)*
Ga1	0.0000	0.0000	0.2571 (3)	0.0046 (3)*
Ga2	0.1476 (3)	0.3354 (2)	0.5000	0.0054 (3)*
O1	0.347 (2)	0.4281 (15)	0.0000	0.009 (2)*
O2	0.371 (2)	0.4048 (17)	0.5000	0.011 (3)*
O3	0.1347 (16)	0.2051 (9)	0.2422 (18)	0.0080 (15)*
O4	0.0000	0.5000	0.5000	0.047 (9)*

Geometric parameters (Å, º)

Bi1—O3^i	2.124 (12)	Ga1—Ga1^iii	3.021 (4)
Bi1—O3	2.124 (12)	Ga1—Bi1^iii	3.312 (2)
Bi1—O1	2.146 (12)	Ga2—O4	1.783 (2)
Bi1—O1^ii	2.422 (15)	Ga2—O2	1.847 (19)
Bi1—Ga1^iii	3.312 (2)	Ga2—O3	1.859 (10)
Bi1—Ga1	3.312 (2)	Ga2—O3^viii	1.859 (10)
Ga1—O2^ii	1.916 (11)	O1—Ga1^ix	2.017 (12)
Ga1—O2^iv	1.916 (11)	O1—Ga1^x	2.017 (12)
Ga1—O3^v	1.993 (9)	O1—Bi1^ix	2.422 (15)
Ga1—O3	1.993 (9)	O2—Ga1^xi	1.916 (11)
Ga1—O1^vi	2.017 (12)	O2—Ga1^ix	1.916 (11)
Ga1—O1^ii	2.017 (12)	O4—Ga2^xii	1.783 (2)
Ga1—Ga1^vii	2.854 (4)
O3^i—Bi1—O3	84.1 (6)	O1^vi—Ga1—Ga1^iii	41.5 (4)
O3^i—Bi1—O1	84.1 (4)	O1^ii—Ga1—Ga1^iii	41.5 (4)
O3—Bi1—O1	84.1 (4)	Ga1^vii—Ga1—Ga1^iii	180.0
O3^i—Bi1—O1^ii	72.2 (4)	O2^ii—Ga1—Bi1^iii	125.7 (5)
O3—Bi1—O1^ii	72.2 (4)	O2^iv—Ga1—Bi1^iii	95.5 (5)
O1—Bi1—O1^ii	147.8 (2)	O3^v—Ga1—Bi1^iii	37.8 (3)
O3^i—Bi1—Ga1^iii	35.1 (2)	O3—Ga1—Bi1^iii	138.6 (3)
O3—Bi1—Ga1^iii	78.1 (3)	O1^vi—Ga1—Bi1^iii	46.7 (4)
O1—Bi1—Ga1^iii	117.5 (4)	O1^ii—Ga1—Bi1^iii	90.2 (5)
O1^ii—Bi1—Ga1^iii	37.3 (3)	Ga1^vii—Ga1—Bi1^iii	117.13 (3)
O3^i—Bi1—Ga1	78.1 (3)	Ga1^iii—Ga1—Bi1^iii	62.87 (3)
O3—Bi1—Ga1	35.1 (2)	O2^ii—Ga1—Bi1	95.5 (5)
O1—Bi1—Ga1	117.5 (4)	O2^iv—Ga1—Bi1	125.7 (5)
O1^ii—Bi1—Ga1	37.3 (3)	O3^v—Ga1—Bi1	138.6 (3)
Ga1^iii—Bi1—Ga1	54.27 (7)	O3—Ga1—Bi1	37.8 (3)
O2^ii—Ga1—O2^iv	83.7 (8)	O1^vi—Ga1—Bi1	90.2 (5)
O2^ii—Ga1—O3^v	88.1 (5)	O1^ii—Ga1—Bi1	46.7 (4)
O2^iv—Ga1—O3^v	95.7 (6)	Ga1^vii—Ga1—Bi1	117.13 (3)
O2^ii—Ga1—O3	95.7 (6)	Ga1^iii—Ga1—Bi1	62.87 (3)
O2^iv—Ga1—O3	88.1 (5)	Bi1^iii—Ga1—Bi1	125.73 (7)
O3^v—Ga1—O3	175.0 (6)	O4—Ga2—O2	112.5 (4)
O2^ii—Ga1—O1^vi	172.4 (6)	O4—Ga2—O3	113.8 (4)
O2^iv—Ga1—O1^vi	97.2 (5)	O2—Ga2—O3	103.3 (5)
O3^v—Ga1—O1^vi	84.3 (5)	O4—Ga2—O3^viii	113.8 (4)
O3—Ga1—O1^vi	91.9 (5)	O2—Ga2—O3^viii	103.3 (5)
O2^ii—Ga1—O1^ii	97.2 (5)	O3—Ga2—O3^viii	109.2 (5)
O2^iv—Ga1—O1^ii	172.4 (6)	Ga1^ix—O1—Ga1^x	97.0 (8)
O3^v—Ga1—O1^ii	91.9 (5)	Ga1^ix—O1—Bi1	109.1 (5)
O3—Ga1—O1^ii	84.3 (5)	Ga1^x—O1—Bi1	109.1 (5)
O1^vi—Ga1—O1^ii	83.0 (8)	Ga1^ix—O1—Bi1^ix	96.1 (4)
O2^ii—Ga1—Ga1^vii	41.8 (4)	Ga1^x—O1—Bi1^ix	96.1 (4)
O2^iv—Ga1—Ga1^vii	41.8 (4)	Bi1—O1—Bi1^ix	141.3 (9)
O3^v—Ga1—Ga1^vii	92.5 (3)	Ga2—O2—Ga1^xi	128.9 (5)
O3—Ga1—Ga1^vii	92.5 (3)	Ga2—O2—Ga1^ix	128.9 (5)
O1^vi—Ga1—Ga1^vii	138.5 (4)	Ga1^xi—O2—Ga1^ix	96.3 (8)
O1^ii—Ga1—Ga1^vii	138.5 (4)	Ga2—O3—Ga1	118.8 (6)
O2^ii—Ga1—Ga1^iii	138.2 (4)	Ga2—O3—Bi1	126.1 (6)
O2^iv—Ga1—Ga1^iii	138.2 (4)	Ga1—O3—Bi1	107.1 (4)
O3^v—Ga1—Ga1^iii	87.5 (3)	Ga2^xii—O4—Ga2	180.0
O3—Ga1—Ga1^iii	87.5 (3)

Symmetry codes: (i) x, y, −z; (ii) −x+1/2, y−1/2, z; (iii) −x, −y, −z; (iv) x−1/2, −y+1/2, −z+1; (v) −x, −y, z; (vi) x−1/2, −y+1/2, −z; (vii) −x, −y, −z+1; (viii) x, y, −z+1; (ix) −x+1/2, y+1/2, z; (x) x+1/2, −y+1/2, −z; (xi) x+1/2, −y+1/2, −z+1; (xii) −x, −y+1, −z+1.

bismuth gallium oxide (6.2GPa)

Crystal data

Bi2Ga4O9	Dx = 7.588 Mg m^−3
Mr = 840.84	Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, Pbam	Cell parameters from 25 reflections
a = 7.7333 (17) Å	θ = 10–15°
b = 8.173 (10) Å	µ = 62.66 mm^−1
c = 5.8228 (12) Å	T = 293 K
V = 368.0 (5) Å^3	Crystal was described in terms of coordinates of corners now back-transformed to potentially non-integer hkl, pale-yellow
Z = 2	0.15 × 0.11 × 0.03 mm
F(000) = 724

Data collection

Nonius CAD4 kappa-four-circle diffractometer	266 independent reflections
Radiation source: fine-focus sealed tube	266 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.080
Detector resolution: Point detector pixels mm^-1	θmax = 39.9°, θmin = 3.5°
ω scan, step scan, fixed–phi method	h = −13→13
Absorption correction: gaussian Gaussian integration over a grid of 16 x 16 x 16 points = 4096 total grid points Based upon method of Burnham (1966) Data corrected for diamond-anvil cell absorption Note that exptl_absorpt_correction_tmin and _tmax the total correction factors applied to the intensities The individual factors are: range of dac transmission factors (min-max) 0.299 0.404 thickness of diamond anvil 1: 1.300 mm, mu = 0.2025 mm-1 thickness of platten 1: 4.000 mm, mu = 0.0473 mm-1 thickness of diamond anvil 2: 1.300 mm, mu = 0.2025 mm-1 thickness of platten 2: 4.000 mm, mu = 0.0473 mm-1 No gasket shadowing corrections were made	k = −3→3
Tmin = 0.066, Tmax = 0.113	l = −10→10
1466 measured reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.041	w = 1/[σ^2(Fo^2) + (0.0606P)^2 + 33.256P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.106	(Δ/σ)max < 0.001
S = 1.06	Δρmax = 4.39 e Å^−3
266 reflections	Δρmin = −4.56 e Å^−3
21 parameters	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
0 restraints	Extinction coefficient: 0.093 (8)

Special details

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Bi1	0.33679 (10)	0.1646 (5)	0.0000	0.0066 (3)*
Ga1	0.0000	0.0000	0.2568 (4)	0.0048 (5)*
Ga2	0.1472 (3)	0.3348 (13)	0.5000	0.0043 (5)*
O1	0.350 (2)	0.423 (8)	0.0000	0.008 (3)*
O2	0.374 (2)	0.392 (7)	0.5000	0.009 (3)*
O3	0.1349 (17)	0.209 (5)	0.240 (2)	0.009 (2)*
O4	0.0000	0.5000	0.5000	0.040 (11)*

Geometric parameters (Å, º)

Bi1—O1	2.12 (6)	Ga1—Ga1^viii	2.832 (4)
Bi1—O3^i	2.125 (14)	Ga1—Ga1^iii	2.990 (4)
Bi1—O3	2.125 (14)	Ga1—Bi1^iii	3.291 (2)
Bi1—O1^ii	2.44 (5)	Ga2—O4	1.766 (8)
Bi1—Ga1^iii	3.291 (2)	Ga2—O2	1.81 (2)
Bi1—Ga1	3.291 (2)	Ga2—O3	1.83 (2)
Bi1—Bi1^iv	3.689 (7)	Ga2—O3^ix	1.83 (2)
Ga1—O2^ii	1.93 (3)	O1—Ga1^x	2.00 (2)
Ga1—O2^v	1.93 (3)	O1—Ga1^xi	2.00 (2)
Ga1—O3^vi	2.00 (4)	O1—Bi1^x	2.44 (5)
Ga1—O3	2.00 (4)	O2—Ga1^xii	1.93 (3)
Ga1—O1^ii	2.00 (2)	O2—Ga1^x	1.93 (3)
Ga1—O1^vii	2.00 (2)	O4—Ga2^xiii	1.766 (8)
O1—Bi1—O3^i	82.2 (12)	O2^v—Ga1—Ga1^iii	137.1 (9)
O1—Bi1—O3	82.2 (12)	O3^vi—Ga1—Ga1^iii	87.2 (3)
O3^i—Bi1—O3	82.1 (8)	O3—Ga1—Ga1^iii	87.2 (3)
O1—Bi1—O1^ii	146.5 (10)	O1^ii—Ga1—Ga1^iii	41.5 (8)
O3^i—Bi1—O1^ii	72.8 (12)	O1^vii—Ga1—Ga1^iii	41.5 (8)
O3—Bi1—O1^ii	72.8 (12)	Ga1^viii—Ga1—Ga1^iii	180.0
O1—Bi1—Ga1^iii	116.4 (4)	O2^ii—Ga1—Bi1^iii	123.1 (13)
O3^i—Bi1—Ga1^iii	35.9 (10)	O2^v—Ga1—Bi1^iii	96.9 (8)
O3—Bi1—Ga1^iii	77.7 (6)	O3^vi—Ga1—Bi1^iii	38.4 (6)
O1^ii—Bi1—Ga1^iii	37.2 (7)	O3—Ga1—Bi1^iii	137.6 (5)
O1—Bi1—Ga1	116.4 (4)	O1^ii—Ga1—Bi1^iii	89.6 (8)
O3^i—Bi1—Ga1	77.7 (6)	O1^vii—Ga1—Bi1^iii	47.7 (16)
O3—Bi1—Ga1	35.9 (10)	Ga1^viii—Ga1—Bi1^iii	117.02 (4)
O1^ii—Bi1—Ga1	37.2 (7)	Ga1^iii—Ga1—Bi1^iii	62.98 (4)
Ga1^iii—Bi1—Ga1	54.05 (8)	O2^ii—Ga1—Bi1	96.9 (8)
O1—Bi1—Bi1^iv	134.2 (4)	O2^v—Ga1—Bi1	123.1 (13)
O3^i—Bi1—Bi1^iv	128.8 (9)	O3^vi—Ga1—Bi1	137.6 (5)
O3—Bi1—Bi1^iv	128.8 (9)	O3—Ga1—Bi1	38.4 (6)
O1^ii—Bi1—Bi1^iv	79.3 (9)	O1^ii—Ga1—Bi1	47.7 (16)
Ga1^iii—Bi1—Bi1^iv	104.09 (15)	O1^vii—Ga1—Bi1	89.6 (8)
Ga1—Bi1—Bi1^iv	104.09 (15)	Ga1^viii—Ga1—Bi1	117.02 (4)
O2^ii—Ga1—O2^v	85.9 (17)	Ga1^iii—Ga1—Bi1	62.98 (4)
O2^ii—Ga1—O3^vi	84.8 (16)	Bi1^iii—Ga1—Bi1	125.95 (8)
O2^v—Ga1—O3^vi	99.4 (15)	O4—Ga2—O2	115 (2)
O2^ii—Ga1—O3	99.4 (15)	O4—Ga2—O3	113.3 (8)
O2^v—Ga1—O3	84.8 (16)	O2—Ga2—O3	101.2 (11)
O3^vi—Ga1—O3	174.3 (7)	O4—Ga2—O3^ix	113.3 (8)
O2^ii—Ga1—O1^ii	96.3 (13)	O2—Ga2—O3^ix	101.2 (11)
O2^v—Ga1—O1^ii	171 (2)	O3—Ga2—O3^ix	111 (2)
O3^vi—Ga1—O1^ii	89.9 (17)	Ga1^x—O1—Ga1^xi	97.0 (15)
O3—Ga1—O1^ii	85.8 (18)	Ga1^x—O1—Bi1	110.0 (19)
O2^ii—Ga1—O1^vii	171 (2)	Ga1^xi—O1—Bi1	110.0 (19)
O2^v—Ga1—O1^vii	96.3 (13)	Ga1^x—O1—Bi1^x	95 (2)
O3^vi—Ga1—O1^vii	85.8 (18)	Ga1^xi—O1—Bi1^x	95 (2)
O3—Ga1—O1^vii	89.9 (17)	Bi1—O1—Bi1^x	141.2 (11)
O1^ii—Ga1—O1^vii	83.0 (15)	Ga2—O2—Ga1^xii	127.3 (9)
O2^ii—Ga1—Ga1^viii	42.9 (9)	Ga2—O2—Ga1^x	127.3 (9)
O2^v—Ga1—Ga1^viii	42.9 (9)	Ga1^xii—O2—Ga1^x	94.1 (17)
O3^vi—Ga1—Ga1^viii	92.8 (3)	Ga2—O3—Ga1	117.7 (9)
O3—Ga1—Ga1^viii	92.8 (3)	Ga2—O3—Bi1	126.9 (11)
O1^ii—Ga1—Ga1^viii	138.5 (8)	Ga1—O3—Bi1	105.7 (15)
O1^vii—Ga1—Ga1^viii	138.5 (8)	Ga2^xiii—O4—Ga2	180.000 (1)
O2^ii—Ga1—Ga1^iii	137.1 (9)

Symmetry codes: (i) x, y, −z; (ii) −x+1/2, y−1/2, z; (iii) −x, −y, −z; (iv) −x+1, −y, −z; (v) x−1/2, −y+1/2, −z+1; (vi) −x, −y, z; (vii) x−1/2, −y+1/2, −z; (viii) −x, −y, −z+1; (ix) x, y, −z+1; (x) −x+1/2, y+1/2, z; (xi) x+1/2, −y+1/2, −z; (xii) x+1/2, −y+1/2, −z+1; (xiii) −x, −y+1, −z+1.

bismuth gallium oxide (8.9GPa)

Crystal data

Bi2Ga4O9	Dx = 7.775 Mg m^−3
Mr = 840.84	Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, Pbam	Cell parameters from 25 reflections
a = 7.640 (2) Å	θ = 10–15°
b = 8.114 (9) Å	µ = 63.81 mm^−1
c = 5.794 (1) Å	T = 293 K
V = 359.2 (4) Å^3	Crystal was described in terms of coordinates of corners now back-transformed to potentially non-integer hkl, pale-yellow
Z = 2	0.15 × 0.11 × 0.03 mm
F(000) = 724

Data collection

Nonius CAD4 kappa-four-circle diffractometer	263 independent reflections
Radiation source: fine-focus sealed tube	260 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.061
Detector resolution: Point detector pixels mm^-1	θmax = 40.0°, θmin = 3.5°
ω scan, step scan, fixed–phi method	h = −13→13
Absorption correction: gaussian Gaussian integration over a grid of 16 x 16 x 16 points = 4096 total grid points Based upon method of Burnham (1966) Data corrected for diamond-anvil cell absorption Note that exptl_absorpt_correction_tmin and _tmax the total correction factors applied to the intensities The individual factors are: range of dac transmission factors (min-max) 0.301 0.404 thickness of diamond anvil 1: 1.300 mm, mu = 0.2025 mm-1 thickness of platten 1: 4.000 mm, mu = 0.0473 mm-1 thickness of diamond anvil 2: 1.300 mm, mu = 0.2025 mm-1 thickness of platten 2: 4.000 mm, mu = 0.0473 mm-1 No gasket shadowing corrections were made	k = −3→3
Tmin = 0.062, Tmax = 0.111	l = −10→10
1391 measured reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.043	w = 1/[σ^2(Fo^2) + (0.0818P)^2 + 15.2713P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.117	(Δ/σ)max < 0.001
S = 1.15	Δρmax = 5.22 e Å^−3
263 reflections	Δρmin = −5.80 e Å^−3
21 parameters	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
0 restraints	Extinction coefficient: 0.084 (8)

Special details

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Bi1	0.34164 (10)	0.1633 (5)	0.0000	0.0064 (3)*
Ga1	0.0000	0.0000	0.2555 (4)	0.0043 (5)*
Ga2	0.1462 (3)	0.3321 (12)	0.5000	0.0042 (5)*
O1	0.348 (2)	0.427 (9)	0.0000	0.011 (4)*
O2	0.373 (2)	0.390 (6)	0.5000	0.007 (3)*
O3	0.1356 (16)	0.207 (5)	0.239 (2)	0.008 (2)*
O4	0.0000	0.5000	0.5000	0.063 (16)*

Geometric parameters (Å, º)

Bi1—O3^i	2.126 (14)	Ga1—Ga1^x	2.833 (4)
Bi1—O3	2.126 (14)	Ga1—Ga1^iii	2.961 (4)
Bi1—O1	2.14 (7)	Ga1—Bi1^iii	3.280 (2)
Bi1—O1^ii	2.40 (6)	Ga1—Bi1^ii	3.335 (4)
Bi1—Ga1^iii	3.280 (2)	Ga1—Bi1^ix	3.335 (4)
Bi1—Ga1	3.280 (2)	Ga2—O4	1.762 (8)
Bi1—Ga1^iv	3.335 (4)	Ga2—O2	1.80 (2)
Bi1—Ga1^v	3.335 (4)	Ga2—O3	1.82 (2)
Bi1—Bi1^vi	3.588 (6)	Ga2—O3^xi	1.82 (2)
Ga1—O2^ii	1.93 (3)	O1—Ga1^iv	1.97 (2)
Ga1—O2^vii	1.93 (3)	O1—Ga1^v	1.97 (2)
Ga1—O3^viii	1.97 (4)	O1—Bi1^iv	2.40 (6)
Ga1—O3	1.97 (4)	O2—Ga1^xii	1.93 (3)
Ga1—O1^ix	1.97 (2)	O2—Ga1^iv	1.93 (3)
Ga1—O1^ii	1.97 (2)	O4—Ga2^xiii	1.762 (8)
O3^i—Bi1—O3	81.3 (7)	O1^ix—Ga1—Ga1^iii	41.3 (8)
O3^i—Bi1—O1	81.4 (11)	O1^ii—Ga1—Ga1^iii	41.3 (8)
O3—Bi1—O1	81.4 (11)	Ga1^x—Ga1—Ga1^iii	180.0
O3^i—Bi1—O1^ii	71.7 (12)	O2^ii—Ga1—Bi1^iii	122.9 (12)
O3—Bi1—O1^ii	71.7 (12)	O2^vii—Ga1—Bi1^iii	96.8 (7)
O1—Bi1—O1^ii	144.2 (11)	O3^viii—Ga1—Bi1^iii	38.5 (6)
O3^i—Bi1—Ga1^iii	35.3 (11)	O3—Ga1—Bi1^iii	137.6 (5)
O3—Bi1—Ga1^iii	76.8 (6)	O1^ix—Ga1—Bi1^iii	46.6 (18)
O1—Bi1—Ga1^iii	115.0 (4)	O1^ii—Ga1—Bi1^iii	90.5 (9)
O1^ii—Bi1—Ga1^iii	36.6 (7)	Ga1^x—Ga1—Bi1^iii	116.83 (4)
O3^i—Bi1—Ga1	76.8 (6)	Ga1^iii—Ga1—Bi1^iii	63.17 (4)
O3—Bi1—Ga1	35.3 (11)	O2^ii—Ga1—Bi1	96.8 (7)
O1—Bi1—Ga1	115.0 (4)	O2^vii—Ga1—Bi1	122.9 (12)
O1^ii—Bi1—Ga1	36.6 (7)	O3^viii—Ga1—Bi1	137.6 (5)
Ga1^iii—Bi1—Ga1	53.66 (7)	O3—Ga1—Bi1	38.5 (6)
O3^i—Bi1—Ga1^iv	114.9 (11)	O1^ix—Ga1—Bi1	90.5 (9)
O3—Bi1—Ga1^iv	81.0 (9)	O1^ii—Ga1—Bi1	46.6 (18)
O1—Bi1—Ga1^iv	34.2 (3)	Ga1^x—Ga1—Bi1	116.83 (4)
O1^ii—Bi1—Ga1^iv	150.7 (5)	Ga1^iii—Ga1—Bi1	63.17 (4)
Ga1^iii—Bi1—Ga1^iv	145.08 (9)	Bi1^iii—Ga1—Bi1	126.34 (7)
Ga1—Bi1—Ga1^iv	114.78 (7)	O2^ii—Ga1—Bi1^ii	76.5 (11)
O3^i—Bi1—Ga1^v	81.0 (9)	O2^vii—Ga1—Bi1^ii	152.2 (13)
O3—Bi1—Ga1^v	114.9 (11)	O3^viii—Ga1—Bi1^ii	58.2 (6)
O1—Bi1—Ga1^v	34.2 (3)	O3—Ga1—Bi1^ii	119.0 (6)
O1^ii—Bi1—Ga1^v	150.7 (5)	O1^ix—Ga1—Bi1^ii	97.2 (17)
Ga1^iii—Bi1—Ga1^v	114.78 (7)	O1^ii—Ga1—Bi1^ii	38 (2)
Ga1—Bi1—Ga1^v	145.08 (9)	Ga1^x—Ga1—Bi1^ii	116.36 (5)
Ga1^iv—Bi1—Ga1^v	52.71 (9)	Ga1^iii—Ga1—Bi1^ii	63.64 (5)
O3^i—Bi1—Bi1^vi	128.5 (9)	Bi1^iii—Ga1—Bi1^ii	75.96 (5)
O3—Bi1—Bi1^vi	128.5 (9)	Bi1—Ga1—Bi1^ii	80.90 (6)
O1—Bi1—Bi1^vi	136.3 (5)	O2^ii—Ga1—Bi1^ix	152.2 (13)
O1^ii—Bi1—Bi1^vi	79.5 (11)	O2^vii—Ga1—Bi1^ix	76.5 (11)
Ga1^iii—Bi1—Bi1^vi	103.79 (14)	O3^viii—Ga1—Bi1^ix	119.0 (6)
Ga1—Bi1—Bi1^vi	103.79 (14)	O3—Ga1—Bi1^ix	58.2 (6)
Ga1^iv—Bi1—Bi1^vi	111.12 (7)	O1^ix—Ga1—Bi1^ix	38 (2)
Ga1^v—Bi1—Bi1^vi	111.12 (7)	O1^ii—Ga1—Bi1^ix	97.2 (17)
O2^ii—Ga1—O2^vii	85.7 (16)	Ga1^x—Ga1—Bi1^ix	116.36 (5)
O2^ii—Ga1—O3^viii	84.6 (14)	Ga1^iii—Ga1—Bi1^ix	63.64 (5)
O2^vii—Ga1—O3^viii	99.5 (13)	Bi1^iii—Ga1—Bi1^ix	80.90 (6)
O2^ii—Ga1—O3	99.5 (13)	Bi1—Ga1—Bi1^ix	75.96 (5)
O2^vii—Ga1—O3	84.6 (14)	Bi1^ii—Ga1—Bi1^ix	127.29 (9)
O3^viii—Ga1—O3	174.4 (7)	O4—Ga2—O2	114.1 (18)
O2^ii—Ga1—O1^ix	169 (2)	O4—Ga2—O3	113.8 (8)
O2^vii—Ga1—O1^ix	96.8 (14)	O2—Ga2—O3	100.9 (10)
O3^viii—Ga1—O1^ix	84.8 (19)	O4—Ga2—O3^xi	113.8 (8)
O3—Ga1—O1^ix	91.0 (19)	O2—Ga2—O3^xi	100.9 (10)
O2^ii—Ga1—O1^ii	96.8 (14)	O3—Ga2—O3^xi	112 (2)
O2^vii—Ga1—O1^ii	169 (2)	Ga1^iv—O1—Ga1^v	97.3 (16)
O3^viii—Ga1—O1^ii	91.0 (19)	Ga1^iv—O1—Bi1	108 (2)
O3—Ga1—O1^ii	84.8 (19)	Ga1^v—O1—Bi1	108 (2)
O1^ix—Ga1—O1^ii	82.7 (16)	Ga1^iv—O1—Bi1^iv	97 (3)
O2^ii—Ga1—Ga1^x	42.9 (8)	Ga1^v—O1—Bi1^iv	97 (3)
O2^vii—Ga1—Ga1^x	42.9 (8)	Bi1—O1—Bi1^iv	141.6 (13)
O3^viii—Ga1—Ga1^x	92.8 (3)	Ga2—O2—Ga1^xii	127.1 (8)
O3—Ga1—Ga1^x	92.8 (3)	Ga2—O2—Ga1^iv	127.1 (8)
O1^ix—Ga1—Ga1^x	138.7 (8)	Ga1^xii—O2—Ga1^iv	94.3 (16)
O1^ii—Ga1—Ga1^x	138.7 (8)	Ga2—O3—Ga1	117.2 (9)
O2^ii—Ga1—Ga1^iii	137.1 (8)	Ga2—O3—Bi1	126.8 (11)
O2^vii—Ga1—Ga1^iii	137.1 (8)	Ga1—O3—Bi1	106.2 (16)
O3^viii—Ga1—Ga1^iii	87.2 (3)	Ga2—O4—Ga2^xiii	180.000 (1)
O3—Ga1—Ga1^iii	87.2 (3)

Symmetry codes: (i) x, y, −z; (ii) −x+1/2, y−1/2, z; (iii) −x, −y, −z; (iv) −x+1/2, y+1/2, z; (v) x+1/2, −y+1/2, −z; (vi) −x+1, −y, −z; (vii) x−1/2, −y+1/2, −z+1; (viii) −x, −y, z; (ix) x−1/2, −y+1/2, −z; (x) −x, −y, −z+1; (xi) x, y, −z+1; (xii) x+1/2, −y+1/2, −z+1; (xiii) −x, −y+1, −z+1.

bismuth gallium oxide (14.9GPa)

Crystal data

Bi2Ga4O9	Dx = 8.084 Mg m^−3
Mr = 840.84	Synchrotron radiation, λ = 0.45000 Å
Orthorhombic, Pbam	Cell parameters from 32 reflections
a = 7.4596 (10) Å	θ = 11.1–18.2°
b = 8.058 (2) Å	µ = 20.15 mm^−1
c = 5.747 (2) Å	T = 293 K
V = 345.43 (18) Å^3	Crystal was described in terms of coordinates of corners on the orthogonal phi-axis coordinate system of Busing and Levy (1967) (ie +Y along beam, +Z up at circles zero, +X to make right-handed set) with origin at the centre of the face of the incident-beam anvil loop is over x, y, z (mm) 0.000000 0.000000 0.006500 0.039000 0.000000 0.019500 0.039000 0.000000 0.000000 0.013000 0.000000 0.019500 0.013000 0.000000 0.000000 0.000000 0.013000 0.006500 0.039000 0.013000 0.019500 0.039000 0.013000 0.000000 0.013000 0.013000 0.019500 0.013000 0.013000 0.000000, pale-yellow
Z = 2	0.04 × 0.03 × 0.01 mm
F(000) = 724

Data collection

HUBER diffractometer D3, HASYLAB/DESY	188 independent reflections
Radiation source: synchrotron HASYLAB/DESY	145 reflections with I > 2σ(I)
Si(111) double crystal monochromator	Rint = 0.077
Detector resolution: NaI point detector pixels mm^-1	θmax = 16.7°, θmin = 2.4°
ω scan, continuous, fixed–phi method	h = −9→9
Absorption correction: gaussian Gaussian integration over a grid of 16 x 16 x 16 points = 4096 total grid points Based upon method of Burnham (1966) Data corrected for diamond-anvil cell absorption Note that exptl_absorpt_correction_tmin and _tmax the total correction factors applied to the intensities The individual factors are: range of dac transmission factors (min-max) 0.686 0.765 thickness of diamond anvil 1: 1.400 mm, mu = 0.0958 mm-1 thickness of platten 1: 0.000 mm, mu = 0.0000 mm-1 thickness of diamond anvil 2: 1.400 mm, mu = 0.0958 mm-1 thickness of platten 2: 0.000 mm, mu = 0.0000 mm-1 No gasket shadowing corrections were made	k = −10→10
Tmin = 0.591, Tmax = 0.521	l = −1→3
751 measured reflections

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	Primary atom site location: structure-invariant direct methods
R[F^2 > 2σ(F^2)] = 0.048	Secondary atom site location: difference Fourier map
wR(F^2) = 0.084	w = 1/[σ^2(Fo^2) + (0.0158P)^2 + 56.5806P] where P = (Fo^2 + 2Fc^2)/3
S = 1.11	(Δ/σ)max < 0.001
188 reflections	Δρmax = 2.95 e Å^−3
20 parameters	Δρmin = −3.28 e Å^−3

Special details

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Bi1	0.35145 (17)	0.16198 (17)	0.0000	0.0046 (4)*
Ga1	0.0000	0.0000	0.258 (2)	0.0050 (9)*
Ga2	0.1437 (5)	0.3282 (5)	0.5000	0.0061 (9)*
O1	0.342 (3)	0.427 (3)	0.0000	0.003 (5)*
O2	0.374 (3)	0.391 (3)	0.5000	0.008 (7)*
O3	0.140 (2)	0.2001 (18)	0.246 (8)	0.006 (4)*
O4	0.0000	0.5000	0.5000	0.023 (12)*

Geometric parameters (Å, º)

Bi1—O1	2.13 (2)	Ga1—Ga1^x	2.78 (2)
Bi1—O3^i	2.14 (3)	Ga1—Ga1^iii	2.97 (2)
Bi1—O3	2.14 (3)	Ga1—Bi1^iii	3.283 (6)
Bi1—O1^ii	2.38 (2)	Ga1—Bi1^ii	3.293 (6)
Bi1—Ga1^iii	3.283 (6)	Ga1—Bi1^ix	3.293 (6)
Bi1—Ga1	3.283 (6)	Ga2—O4	1.751 (4)
Bi1—Ga1^iv	3.293 (6)	Ga2—O3	1.79 (4)
Bi1—Ga1^v	3.293 (6)	Ga2—O3^xi	1.79 (4)
Bi1—Bi1^vi	3.424 (3)	Ga2—O2	1.79 (2)
Ga1—O2^ii	1.895 (18)	O4—Ga2^xii	1.751 (4)
Ga1—O2^vii	1.895 (18)	O2—Ga1^xiii	1.895 (18)
Ga1—O3	1.921 (15)	O2—Ga1^iv	1.895 (18)
Ga1—O3^viii	1.921 (15)	O1—Ga1^iv	1.984 (18)
Ga1—O1^ix	1.984 (18)	O1—Ga1^v	1.984 (18)
Ga1—O1^ii	1.984 (18)	O1—Bi1^iv	2.38 (2)
O1—Bi1—O3^i	80.4 (6)	O1^ix—Ga1—Ga1^iii	41.6 (6)
O1—Bi1—O3	80.4 (6)	O1^ii—Ga1—Ga1^iii	41.6 (6)
O3^i—Bi1—O3	82 (2)	Ga1^x—Ga1—Ga1^iii	180.000 (1)
O1—Bi1—O1^ii	140.8 (4)	O2^ii—Ga1—Bi1^iii	122.9 (8)
O3^i—Bi1—O1^ii	70.6 (6)	O2^vii—Ga1—Bi1^iii	96.9 (7)
O3—Bi1—O1^ii	70.6 (6)	O3—Ga1—Bi1^iii	138.6 (11)
O1—Bi1—Ga1^iii	111.8 (6)	O3^viii—Ga1—Bi1^iii	38.4 (10)
O3^i—Bi1—Ga1^iii	33.9 (4)	O1^ix—Ga1—Bi1^iii	46.1 (7)
O3—Bi1—Ga1^iii	76.4 (9)	O1^ii—Ga1—Bi1^iii	91.0 (7)
O1^ii—Bi1—Ga1^iii	36.9 (4)	Ga1^x—Ga1—Bi1^iii	116.85 (18)
O1—Bi1—Ga1	111.8 (6)	Ga1^iii—Ga1—Bi1^iii	63.15 (18)
O3^i—Bi1—Ga1	76.4 (9)	O2^ii—Ga1—Bi1	96.9 (7)
O3—Bi1—Ga1	33.9 (4)	O2^vii—Ga1—Bi1	122.9 (8)
O1^ii—Bi1—Ga1	36.9 (4)	O3—Ga1—Bi1	38.4 (10)
Ga1^iii—Bi1—Ga1	53.7 (4)	O3^viii—Ga1—Bi1	138.6 (11)
O1—Bi1—Ga1^iv	35.4 (4)	O1^ix—Ga1—Bi1	91.0 (7)
O3^i—Bi1—Ga1^iv	115.3 (5)	O1^ii—Ga1—Bi1	46.1 (7)
O3—Bi1—Ga1^iv	80.4 (6)	Ga1^x—Ga1—Bi1	116.85 (19)
O1^ii—Bi1—Ga1^iv	149.5 (3)	Ga1^iii—Ga1—Bi1	63.15 (18)
Ga1^iii—Bi1—Ga1^iv	143.22 (7)	Bi1^iii—Ga1—Bi1	126.3 (4)
Ga1—Bi1—Ga1^iv	113.2 (3)	O2^ii—Ga1—Bi1^ii	77.3 (6)
O1—Bi1—Ga1^v	35.4 (4)	O2^vii—Ga1—Bi1^ii	151.8 (8)
O3^i—Bi1—Ga1^v	80.4 (6)	O3—Ga1—Bi1^ii	119.7 (9)
O3—Bi1—Ga1^v	115.3 (5)	O3^viii—Ga1—Bi1^ii	58.1 (8)
O1^ii—Bi1—Ga1^v	149.5 (3)	O1^ix—Ga1—Bi1^ii	96.3 (7)
Ga1^iii—Bi1—Ga1^v	113.2 (3)	O1^ii—Ga1—Bi1^ii	38.5 (6)
Ga1—Bi1—Ga1^v	143.22 (7)	Ga1^x—Ga1—Bi1^ii	116.76 (18)
Ga1^iv—Bi1—Ga1^v	53.5 (4)	Ga1^iii—Ga1—Bi1^ii	63.24 (18)
O1—Bi1—Bi1^vi	141.6 (7)	Bi1^iii—Ga1—Bi1^ii	74.72 (14)
O3^i—Bi1—Bi1^vi	125.9 (7)	Bi1—Ga1—Bi1^ii	81.77 (16)
O3—Bi1—Bi1^vi	125.9 (7)	O2^ii—Ga1—Bi1^ix	151.8 (8)
O1^ii—Bi1—Bi1^vi	77.6 (6)	O2^vii—Ga1—Bi1^ix	77.3 (6)
Ga1^iii—Bi1—Bi1^vi	102.34 (6)	O3—Ga1—Bi1^ix	58.1 (8)
Ga1—Bi1—Bi1^vi	102.34 (6)	O3^viii—Ga1—Bi1^ix	119.7 (9)
Ga1^iv—Bi1—Bi1^vi	114.38 (7)	O1^ix—Ga1—Bi1^ix	38.5 (6)
Ga1^v—Bi1—Bi1^vi	114.38 (7)	O1^ii—Ga1—Bi1^ix	96.3 (7)
O2^ii—Ga1—O2^vii	85.6 (12)	Ga1^x—Ga1—Bi1^ix	116.76 (18)
O2^ii—Ga1—O3	98.5 (13)	Ga1^iii—Ga1—Bi1^ix	63.24 (18)
O2^vii—Ga1—O3	84.7 (13)	Bi1^iii—Ga1—Bi1^ix	81.77 (16)
O2^ii—Ga1—O3^viii	84.7 (13)	Bi1—Ga1—Bi1^ix	74.72 (14)
O2^vii—Ga1—O3^viii	98.5 (13)	Bi1^ii—Ga1—Bi1^ix	126.5 (4)
O3—Ga1—O3^viii	176 (3)	O4—Ga2—O3	116.5 (8)
O2^ii—Ga1—O1^ix	169.0 (10)	O4—Ga2—O3^xi	116.5 (8)
O2^vii—Ga1—O1^ix	96.6 (7)	O3—Ga2—O3^xi	109.5 (19)
O3—Ga1—O1^ix	92.5 (12)	O4—Ga2—O2	111.3 (8)
O3^viii—Ga1—O1^ix	84.3 (13)	O3—Ga2—O2	100.3 (7)
O2^ii—Ga1—O1^ii	96.6 (7)	O3^xi—Ga2—O2	100.3 (7)
O2^vii—Ga1—O1^ii	169.0 (10)	Ga2^xii—O4—Ga2	180.000 (1)
O3—Ga1—O1^ii	84.3 (13)	Ga2—O3—Ga1	118 (2)
O3^viii—Ga1—O1^ii	92.5 (12)	Ga2—O3—Bi1	127.5 (9)
O1^ix—Ga1—O1^ii	83.3 (11)	Ga1—O3—Bi1	107.7 (13)
O2^ii—Ga1—Ga1^x	42.8 (6)	Ga2—O2—Ga1^xiii	127.4 (8)
O2^vii—Ga1—Ga1^x	42.8 (6)	Ga2—O2—Ga1^iv	127.4 (8)
O3—Ga1—Ga1^x	92.1 (14)	Ga1^xiii—O2—Ga1^iv	94.4 (12)
O3^viii—Ga1—Ga1^x	92.1 (14)	Ga1^iv—O1—Ga1^v	96.7 (11)
O1^ix—Ga1—Ga1^x	138.4 (6)	Ga1^iv—O1—Bi1	106.2 (8)
O1^ii—Ga1—Ga1^x	138.4 (6)	Ga1^v—O1—Bi1	106.2 (8)
O2^ii—Ga1—Ga1^iii	137.2 (6)	Ga1^iv—O1—Bi1^iv	97.0 (8)
O2^vii—Ga1—Ga1^iii	137.2 (6)	Ga1^v—O1—Bi1^iv	97.0 (8)
O3—Ga1—Ga1^iii	87.9 (14)	Bi1—O1—Bi1^iv	144.6 (12)
O3^viii—Ga1—Ga1^iii	87.9 (14)

Symmetry codes: (i) x, y, −z; (ii) −x+1/2, y−1/2, z; (iii) −x, −y, −z; (iv) −x+1/2, y+1/2, z; (v) x+1/2, −y+1/2, −z; (vi) −x+1, −y, −z; (vii) x−1/2, −y+1/2, −z+1; (viii) −x, −y, z; (ix) x−1/2, −y+1/2, −z; (x) −x, −y, −z+1; (xi) x, y, −z+1; (xii) −x, −y+1, −z+1; (xiii) x+1/2, −y+1/2, −z+1.

bismuth gallium oxide (21.4GPa)

Crystal data

Bi2Ga4O9	Dx = 8.556 Mg m^−3
Mr = 840.84	Synchrotron radiation, λ = 0.45000 Å
Orthorhombic, Pbnm	Cell parameters from 64 reflections
a = 6.966 (4) Å	θ = 4.3–16.0°
b = 8.155 (2) Å	µ = 21.32 mm^−1
c = 11.49 (1) Å	T = 293 K
V = 652.7 (7) Å^3	Crystal was described in terms of coordinates of corners on the orthogonal phi-axis coordinate system of Busing and Levy (1967) (ie +Y along beam, +Z up at circles zero, +X to make right-handed set) with origin at the centre of the face of the incident-beam anvil loop is over x, y, z (mm) -0.015178 -0.020000 -0.010119 0.000000 0.000000 0.000000 -0.053000 -0.020000 0.016700 -0.040651 0.000000 0.028825 -0.017928 -0.020000 -0.011952 -0.030000 0.000000 -0.020000 -0.061258 -0.020000 0.007258 -0.068445 0.000000 -0.002956, pale-yellow
Z = 4	0.05 × 0.04 × 0.02 mm
F(000) = 1448

Data collection

HUBER diffractometer D3, HASYLAB/DESY	348 independent reflections
Radiation source: synchrotron HASYLAB/DESY	282 reflections with I > 2σ(I)
Si(111) double crystal monochromator	Rint = 0.060
Detector resolution: NaI point detector pixels mm^-1	θmax = 19.0°, θmin = 2.2°
ω scan, continuous, fixed–phi method	h = −9→10
Absorption correction: gaussian Gaussian integration over a grid of 16 x 16 x 16 points = 4096 total grid points Based upon method of Burnham (1966) Data corrected for diamond-anvil cell absorption Note that exptl_absorpt_correction_tmin and _tmax the total correction factors applied to the intensities The individual factors are: range of dac transmission factors (min-max) 0.688 0.764 thickness of diamond anvil 1: 1.400 mm, mu = 0.0958 mm-1 thickness of platten 1: 0.000 mm, mu = 0.0000 mm-1 thickness of diamond anvil 2: 1.400 mm, mu = 0.0958 mm-1 thickness of platten 2: 0.000 mm, mu = 0.0000 mm-1 No gasket shadowing corrections were made	k = −11→11
Tmin = 0.554, Tmax = 0.463	l = −9→9
1092 measured reflections

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	Primary atom site location: structure-invariant direct methods
R[F^2 > 2σ(F^2)] = 0.051	Secondary atom site location: difference Fourier map
wR(F^2) = 0.097	w = 1/[σ^2(Fo^2) + (0.0164P)^2 + 150.8194P] where P = (Fo^2 + 2Fc^2)/3
S = 1.15	(Δ/σ)max < 0.001
348 reflections	Δρmax = 3.32 e Å^−3
31 parameters	Δρmin = −2.89 e Å^−3

Special details

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Bi1	0.36891 (16)	0.16752 (13)	0.02244 (16)	0.0048 (3)*
Ga1	−0.0244 (5)	0.0082 (5)	0.1251 (6)	0.0042 (8)*
Ga2A	0.1413 (7)	0.3410 (6)	0.2500	0.0044 (10)*
Ga2B	0.6225 (8)	0.2020 (5)	0.2500	0.0035 (10)*
O1	0.335 (3)	0.426 (2)	0.011 (3)	0.003 (2)*
O2A	0.397 (5)	0.377 (3)	0.2500	0.003 (2)*
O2B	0.841 (4)	0.080 (4)	0.2500	0.003 (2)*
O3A	0.102 (3)	0.217 (2)	0.121 (3)	0.003 (2)*
O3B	0.672 (3)	0.308 (2)	0.114 (3)	0.003 (2)*
O4	0.069 (5)	0.552 (4)	0.2500	0.003 (2)*

Geometric parameters (Å, º)

Bi1—O3B^i	2.09 (3)	Ga2A—O4	1.79 (3)
Bi1—O1	2.124 (18)	Ga2A—O2A	1.81 (3)
Bi1—O3A	2.21 (3)	Ga2A—O3A	1.82 (3)
Bi1—O1^ii	2.433 (19)	Ga2A—O3A^viii	1.82 (3)
Bi1—O3A^iii	2.49 (3)	Ga2B—O4^ii	1.81 (3)
Bi1—O3B	2.63 (2)	Ga2B—O3B^viii	1.82 (3)
Bi1—Ga2B	3.168 (5)	Ga2B—O3B	1.82 (3)
Bi1—Ga1^iv	3.207 (5)	Ga2B—O2B	1.82 (3)
Bi1—Ga1^iii	3.228 (6)	Ga2B—O2A	2.12 (3)
Bi1—Ga1	3.253 (5)	Ga2B—Ga1^ix	2.960 (6)
Bi1—Ga1^v	3.269 (6)	Ga2B—Ga1^iv	2.960 (6)
Bi1—Bi1^vi	3.327 (3)	Ga2B—Bi1^viii	3.168 (5)
Ga1—O2B^vii	1.812 (19)	O1—Ga1^iii	1.92 (3)
Ga1—O3A	1.915 (19)	O1—Ga1^iv	1.97 (3)
Ga1—O1^i	1.92 (3)	O1—Bi1^iv	2.433 (19)
Ga1—O3B^ii	1.935 (19)	O2A—Ga1^ix	2.00 (2)
Ga1—O1^ii	1.97 (3)	O2A—Ga1^iv	2.00 (2)
Ga1—O2A^ii	2.00 (2)	O2B—Ga1^x	1.812 (19)
Ga1—Ga1^viii	2.871 (15)	O2B—Ga1^xi	1.812 (19)
Ga1—Ga1^v	2.897 (15)	O3A—Bi1^i	2.49 (3)
Ga1—Ga2B^ii	2.960 (6)	O3B—Ga1^iv	1.935 (19)
Ga1—Bi1^ii	3.207 (5)	O3B—Bi1^iii	2.09 (3)
Ga1—Bi1^i	3.228 (6)	O4—Ga2B^iv	1.81 (3)
O3B^i—Bi1—O1	77.7 (10)	Ga1^v—Ga1—Ga2B^ii	118.0 (2)
O3B^i—Bi1—O3A	79.3 (12)	O2B^vii—Ga1—Bi1^ii	138.3 (9)
O1—Bi1—O3A	75.9 (9)	O3A—Ga1—Bi1^ii	127.2 (8)
O3B^i—Bi1—O1^ii	69.9 (9)	O1^i—Ga1—Bi1^ii	96.6 (7)
O1—Bi1—O1^ii	137.4 (4)	O3B^ii—Ga1—Bi1^ii	54.9 (7)
O3A—Bi1—O1^ii	71.5 (8)	O1^ii—Ga1—Bi1^ii	40.2 (6)
O3B^i—Bi1—O3A^iii	84.0 (11)	O2A^ii—Ga1—Bi1^ii	69.6 (6)
O1—Bi1—O3A^iii	69.9 (9)	Ga1^viii—Ga1—Bi1^ii	111.58 (14)
O3A—Bi1—O3A^iii	144.5 (5)	Ga1^v—Ga1—Bi1^ii	63.61 (17)
O1^ii—Bi1—O3A^iii	130.7 (10)	Ga2B^ii—Ga1—Bi1^ii	61.67 (11)
O3B^i—Bi1—O3B	141.9 (4)	O2B^vii—Ga1—Bi1^i	91.8 (8)
O1—Bi1—O3B	71.4 (8)	O3A—Ga1—Bi1^i	50.5 (9)
O3A—Bi1—O3B	113.2 (10)	O1^i—Ga1—Bi1^i	39.3 (6)
O1^ii—Bi1—O3B	147.6 (9)	O3B^ii—Ga1—Bi1^i	122.4 (9)
O3A^iii—Bi1—O3B	64.9 (11)	O1^ii—Ga1—Bi1^i	94.9 (8)
O3B^i—Bi1—Ga2B	167.3 (7)	O2A^ii—Ga1—Bi1^i	156.6 (8)
O1—Bi1—Ga2B	91.3 (9)	Ga1^viii—Ga1—Bi1^i	121.67 (13)
O3A—Bi1—Ga2B	91.9 (8)	Ga1^v—Ga1—Bi1^i	62.87 (19)
O1^ii—Bi1—Ga2B	116.2 (8)	Ga2B^ii—Ga1—Bi1^i	153.20 (18)
O3A^iii—Bi1—Ga2B	98.5 (7)	Bi1^ii—Ga1—Bi1^i	126.5 (2)
O3B—Bi1—Ga2B	35.0 (8)	O2B^vii—Ga1—Bi1	126.4 (10)
O3B^i—Bi1—Ga1^iv	114.5 (5)	O3A—Ga1—Bi1	41.3 (8)
O1—Bi1—Ga1^iv	36.9 (8)	O1^i—Ga1—Bi1	91.2 (7)
O3A—Bi1—Ga1^iv	86.5 (6)	O3B^ii—Ga1—Bi1	139.7 (9)
O1^ii—Bi1—Ga1^iv	156.7 (7)	O1^ii—Ga1—Bi1	48.2 (5)
O3A^iii—Bi1—Ga1^iv	72.2 (6)	O2A^ii—Ga1—Bi1	95.7 (9)
O3B—Bi1—Ga1^iv	37.1 (4)	Ga1^viii—Ga1—Bi1	111.25 (14)
Ga2B—Bi1—Ga1^iv	55.33 (14)	Ga1^v—Ga1—Bi1	63.90 (17)
O3B^i—Bi1—Ga1^iii	71.2 (6)	Ga2B^ii—Ga1—Bi1	135.00 (17)
O1—Bi1—Ga1^iii	35.0 (9)	Bi1^ii—Ga1—Bi1	85.89 (13)
O3A—Bi1—Ga1^iii	108.2 (6)	Bi1^i—Ga1—Bi1	71.12 (12)
O1^ii—Bi1—Ga1^iii	140.4 (8)	O4—Ga2A—O2A	96.9 (14)
O3A^iii—Bi1—Ga1^iii	36.3 (5)	O4—Ga2A—O3A	119.4 (8)
O3B—Bi1—Ga1^iii	70.6 (7)	O2A—Ga2A—O3A	104.0 (9)
Ga2B—Bi1—Ga1^iii	103.42 (14)	O4—Ga2A—O3A^viii	119.4 (8)
Ga1^iv—Bi1—Ga1^iii	53.5 (2)	O2A—Ga2A—O3A^viii	104.0 (9)
O3B^i—Bi1—Ga1	76.1 (8)	O3A—Ga2A—O3A^viii	109.5 (18)
O1—Bi1—Ga1	108.9 (6)	O4^ii—Ga2B—O3B^viii	117.5 (8)
O3A—Bi1—Ga1	34.9 (5)	O4^ii—Ga2B—O3B	117.5 (8)
O1^ii—Bi1—Ga1	37.2 (6)	O3B^viii—Ga2B—O3B	118.3 (16)
O3A^iii—Bi1—Ga1	159.6 (7)	O4^ii—Ga2B—O2B	104.3 (13)
O3B—Bi1—Ga1	135.0 (8)	O3B^viii—Ga2B—O2B	95.7 (8)
Ga2B—Bi1—Ga1	101.88 (17)	O3B—Ga2B—O2B	95.7 (8)
Ga1^iv—Bi1—Ga1	119.81 (19)	O4^ii—Ga2B—O2A	84.8 (12)
Ga1^iii—Bi1—Ga1	135.35 (12)	O3B^viii—Ga2B—O2A	79.7 (7)
O3B^i—Bi1—Ga1^v	34.2 (5)	O3B—Ga2B—O2A	79.7 (7)
O1—Bi1—Ga1^v	108.8 (7)	O2B—Ga2B—O2A	170.8 (12)
O3A—Bi1—Ga1^v	74.1 (7)	O4^ii—Ga2B—Ga1^ix	113.6 (8)
O1^ii—Bi1—Ga1^v	35.8 (7)	O3B^viii—Ga2B—Ga1^ix	39.4 (7)
O3A^iii—Bi1—Ga1^v	107.6 (7)	O3B—Ga2B—Ga1^ix	93.4 (8)
O3B—Bi1—Ga1^v	172.2 (8)	O2B—Ga2B—Ga1^ix	130.9 (7)
Ga2B—Bi1—Ga1^v	151.19 (14)	O2A—Ga2B—Ga1^ix	42.4 (6)
Ga1^iv—Bi1—Ga1^v	144.93 (10)	O4^ii—Ga2B—Ga1^iv	113.6 (8)
Ga1^iii—Bi1—Ga1^v	104.8 (2)	O3B^viii—Ga2B—Ga1^iv	93.4 (8)
Ga1—Bi1—Ga1^v	52.7 (2)	O3B—Ga2B—Ga1^iv	39.4 (7)
O3B^i—Bi1—Bi1^vi	108.7 (6)	O2B—Ga2B—Ga1^iv	130.9 (7)
O1—Bi1—Bi1^vi	150.0 (6)	O2A—Ga2B—Ga1^iv	42.4 (6)
O3A—Bi1—Bi1^vi	133.6 (6)	Ga1^ix—Ga2B—Ga1^iv	58.0 (3)
O1^ii—Bi1—Bi1^vi	69.3 (5)	O4^ii—Ga2B—Bi1	61.9 (4)
O3A^iii—Bi1—Bi1^vi	81.5 (4)	O3B^viii—Ga2B—Bi1	149.1 (7)
O3B—Bi1—Bi1^vi	88.8 (4)	O3B—Ga2B—Bi1	56.0 (8)
Ga2B—Bi1—Bi1^vi	83.96 (12)	O2B—Ga2B—Bi1	114.7 (4)
Ga1^iv—Bi1—Bi1^vi	125.67 (9)	O2A—Ga2B—Bi1	69.4 (4)
Ga1^iii—Bi1—Bi1^vi	117.72 (12)	Ga1^ix—Ga2B—Bi1	110.3 (2)
Ga1—Bi1—Bi1^vi	100.98 (9)	Ga1^iv—Ga2B—Bi1	63.00 (14)
Ga1^v—Bi1—Bi1^vi	87.86 (9)	O4^ii—Ga2B—Bi1^viii	61.9 (4)
O2B^vii—Ga1—O3A	88.4 (13)	O3B^viii—Ga2B—Bi1^viii	56.0 (8)
O2B^vii—Ga1—O1^i	107.0 (11)	O3B—Ga2B—Bi1^viii	149.1 (7)
O3A—Ga1—O1^i	87.9 (11)	O2B—Ga2B—Bi1^viii	114.7 (4)
O2B^vii—Ga1—O3B^ii	92.7 (13)	O2A—Ga2B—Bi1^viii	69.4 (4)
O3A—Ga1—O3B^ii	172.8 (14)	Ga1^ix—Ga2B—Bi1^viii	63.00 (14)
O1^i—Ga1—O3B^ii	85.0 (12)	Ga1^iv—Ga2B—Bi1^viii	110.3 (2)
O2B^vii—Ga1—O1^ii	168.5 (13)	Bi1—Ga2B—Bi1^viii	111.25 (18)
O3A—Ga1—O1^ii	88.7 (10)	Ga1^iii—O1—Ga1^iv	96.0 (9)
O1^i—Ga1—O1^ii	84.0 (9)	Ga1^iii—O1—Bi1	105.6 (12)
O3B^ii—Ga1—O1^ii	91.5 (10)	Ga1^iv—O1—Bi1	102.9 (11)
O2B^vii—Ga1—O2A^ii	80.4 (11)	Ga1^iii—O1—Bi1^iv	96.5 (10)
O3A—Ga1—O2A^ii	106.9 (13)	Ga1^iv—O1—Bi1^iv	94.6 (9)
O1^i—Ga1—O2A^ii	163.9 (10)	Bi1—O1—Bi1^iv	149.9 (10)
O3B^ii—Ga1—O2A^ii	80.3 (12)	Ga2A—O2A—Ga1^ix	121.8 (11)
O1^ii—Ga1—O2A^ii	89.9 (11)	Ga2A—O2A—Ga1^iv	121.8 (11)
O2B^vii—Ga1—Ga1^viii	37.6 (8)	Ga1^ix—O2A—Ga1^iv	92.0 (13)
O3A—Ga1—Ga1^viii	91.6 (11)	Ga2A—O2A—Ga2B	128.2 (15)
O1^i—Ga1—Ga1^viii	144.5 (8)	Ga1^ix—O2A—Ga2B	91.8 (12)
O3B^ii—Ga1—Ga1^viii	93.7 (12)	Ga1^iv—O2A—Ga2B	91.8 (12)
O1^ii—Ga1—Ga1^viii	131.4 (9)	Ga1^x—O2B—Ga1^xi	104.8 (16)
O2A^ii—Ga1—Ga1^viii	44.0 (6)	Ga1^x—O2B—Ga2B	127.6 (8)
O2B^vii—Ga1—Ga1^v	149.5 (8)	Ga1^xi—O2B—Ga2B	127.6 (8)
O3A—Ga1—Ga1^v	87.7 (11)	Ga2A—O3A—Ga1	122.8 (19)
O1^i—Ga1—Ga1^v	42.7 (8)	Ga2A—O3A—Bi1	112.9 (10)
O3B^ii—Ga1—Ga1^v	87.7 (12)	Ga1—O3A—Bi1	103.8 (10)
O1^ii—Ga1—Ga1^v	41.4 (9)	Ga2A—O3A—Bi1^i	115.2 (9)
O2A^ii—Ga1—Ga1^v	129.5 (7)	Ga1—O3A—Bi1^i	93.2 (10)
Ga1^viii—Ga1—Ga1^v	172.76 (15)	Bi1—O3A—Bi1^i	106.3 (14)
O2B^vii—Ga1—Ga2B^ii	76.6 (9)	Ga2B—O3B—Ga1^iv	104.1 (16)
O3A—Ga1—Ga2B^ii	150.3 (11)	Ga2B—O3B—Bi1^iii	144.6 (11)
O1^i—Ga1—Ga2B^ii	120.9 (6)	Ga1^iv—O3B—Bi1^iii	108.4 (13)
O3B^ii—Ga1—Ga2B^ii	36.5 (11)	Ga2B—O3B—Bi1	89.1 (8)
O1^ii—Ga1—Ga2B^ii	100.9 (7)	Ga1^iv—O3B—Bi1	88.0 (8)
O2A^ii—Ga1—Ga2B^ii	45.8 (9)	Bi1^iii—O3B—Bi1	105.5 (14)
Ga1^viii—Ga1—Ga2B^ii	60.99 (15)	Ga2A—O4—Ga2B^iv	148.8 (19)

Symmetry codes: (i) x−1/2, −y+1/2, −z; (ii) −x+1/2, y−1/2, z; (iii) x+1/2, −y+1/2, −z; (iv) −x+1/2, y+1/2, z; (v) −x, −y, −z; (vi) −x+1, −y, −z; (vii) x−1, y, z; (viii) x, y, −z+1/2; (ix) −x+1/2, y+1/2, −z+1/2; (x) x+1, y, z; (xi) x+1, y, −z+1/2.

bismuth gallium oxide (30.5GPa)

Crystal data

Bi2Ga4O9	Dx = 9.018 Mg m^−3
Mr = 840.84	Synchrotron radiation, λ = 0.45000 Å
Orthorhombic, Pbnm	Cell parameters from 50 reflections
a = 6.705 (1) Å	θ = 8.8–16.5°
b = 8.107 (2) Å	µ = 22.48 mm^−1
c = 11.393 (2) Å	T = 293 K
V = 619.3 (2) Å^3	Crystal was described in terms of coordinates of corners on the orthogonal phi-axis coordinate system of Busing and Levy (1967) (ie +Y along beam, +Z up at circles zero, +X to make right-handed set) with origin at the centre of the face of the incident-beam anvil loop is over x, y, z (mm) -0.015178 -0.020000 -0.010119 0.000000 0.000000 0.000000 -0.053000 -0.020000 0.016700 -0.040651 0.000000 0.028825 -0.017928 -0.020000 -0.011952 -0.030000 0.000000 -0.020000 -0.061258 -0.020000 0.007258 -0.068445 0.000000 -0.002956, pale-yellow
Z = 4	0.05 × 0.04 × 0.02 mm
F(000) = 1448

Data collection

HUBER diffractometer D3, HASYLAB/DESY	425 independent reflections
Radiation source: synchrotron HASYLAB/DESY	340 reflections with I > 2σ(I)
Si(111) double crystal monochromator	Rint = 0.070
Detector resolution: NaI point detector pixels mm^-1	θmax = 18.0°, θmin = 2.2°
ω scan, continuous, fixed–phi method	h = −9→9
Absorption correction: gaussian Gaussian integration over a grid of 16 x 16 x 16 points = 4096 total grid points Based upon method of Burnham (1966) Data corrected for diamond-anvil cell absorption Note that exptl_absorpt_correction_tmin and _tmax the total correction factors applied to the intensities The individual factors are: range of dac transmission factors (min-max) 0.684 0.764 thickness of diamond anvil 1: 1.400 mm, mu = 0.0958 mm-1 thickness of platten 1: 0.000 mm, mu = 0.0000 mm-1 thickness of diamond anvil 2: 1.400 mm, mu = 0.0958 mm-1 thickness of platten 2: 0.000 mm, mu = 0.0000 mm-1 No gasket shadowing corrections were made	k = −9→9
Tmin = 0.544, Tmax = 0.448	l = −9→9
1327 measured reflections

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	Primary atom site location: structure-invariant direct methods
R[F^2 > 2σ(F^2)] = 0.036	Secondary atom site location: difference Fourier map
wR(F^2) = 0.064	w = 1/[σ^2(Fo^2) + (0.0244P)^2 + 11.8879P] where P = (Fo^2 + 2Fc^2)/3
S = 1.15	(Δ/σ)max < 0.001
425 reflections	Δρmax = 1.88 e Å^−3
36 parameters	Δρmin = −2.74 e Å^−3

Special details

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Bi1	0.38052 (7)	0.16686 (6)	0.02679 (7)	0.0042 (2)*
Ga1	−0.0282 (2)	0.01046 (19)	0.1241 (2)	0.0036 (4)*
Ga2A	0.1331 (3)	0.3431 (3)	0.2500	0.0041 (5)*
Ga2B	0.6217 (3)	0.2104 (3)	0.2500	0.0040 (5)*
O1	0.3268 (14)	0.4254 (12)	0.0173 (12)	0.003 (2)*
O2A	0.4034 (19)	0.3813 (17)	0.2500	0.005 (3)*
O2B	0.827 (2)	0.073 (2)	0.2500	0.015 (4)*
O3A	0.0970 (13)	0.2202 (12)	0.1203 (13)	0.005 (2)*
O3B	0.6799 (14)	0.3123 (12)	0.1132 (16)	0.010 (2)*
O4	0.076 (2)	0.5592 (18)	0.2500	0.012 (4)*

Geometric parameters (Å, º)

Bi1—O3B^i	2.094 (15)	Ga1—O2B^viii	1.806 (10)
Bi1—O1	2.129 (10)	Ga1—O3A	1.896 (9)
Bi1—O3A	2.222 (11)	Ga1—O3B^iii	1.905 (10)
Bi1—O3A^ii	2.399 (12)	Ga1—O1^iii	1.944 (11)
Bi1—O1^iii	2.404 (10)	Ga1—O1^i	1.952 (13)
Bi1—O3B	2.528 (11)	Ga1—O2A^iii	1.963 (9)
Bi1—O4^iii	2.705 (5)	Ga1—Ga1^ix	2.858 (5)
Bi1—Ga2B	3.0344 (15)	Ga1—Ga1^vi	2.869 (5)
Bi1—Ga1^iv	3.1573 (19)	Ga1—Ga2B^iii	2.893 (3)
Bi1—Ga1^ii	3.190 (2)	Ga1—Bi1^iii	3.1573 (19)
Bi1—Bi1^v	3.2030 (12)	Ga1—Bi1^i	3.190 (2)
Bi1—Ga1	3.2165 (17)	O4—Ga2B^iv	1.803 (14)
Ga2A—O4	1.795 (15)	O4—Bi1^vii	2.705 (5)
Ga2A—O3A	1.798 (14)	O4—Bi1^iv	2.705 (5)
Ga2A—O3A^vi	1.798 (14)	O1—Ga1^iv	1.944 (11)
Ga2A—O2A	1.838 (13)	O1—Ga1^ii	1.952 (13)
Ga2A—Bi1^vi	3.3554 (16)	O1—Bi1^iv	2.404 (10)
Ga2B—O2B	1.769 (16)	O2A—Ga1^vii	1.963 (9)
Ga2B—O4^iii	1.803 (14)	O2A—Ga1^iv	1.963 (9)
Ga2B—O3B^vi	1.806 (17)	O2B—Ga1^x	1.806 (10)
Ga2B—O3B	1.806 (17)	O2B—Ga1^xi	1.806 (10)
Ga2B—O2A	2.016 (13)	O3A—Bi1^i	2.399 (12)
Ga2B—Ga1^vii	2.893 (3)	O3B—Ga1^iv	1.905 (10)
Ga2B—Ga1^iv	2.893 (3)	O3B—Bi1^ii	2.094 (15)
Ga2B—Bi1^vi	3.0344 (15)
O3B^i—Bi1—O1	76.9 (4)	Ga1^iv—Ga2B—Bi1	64.32 (6)
O3B^i—Bi1—O3A	78.5 (5)	O2B—Ga2B—Bi1^vi	109.9 (2)
O1—Bi1—O3A	71.8 (4)	O4^iii—Ga2B—Bi1^vi	61.96 (15)
O3B^i—Bi1—O3A^ii	80.0 (5)	O3B^vi—Ga2B—Bi1^vi	56.3 (4)
O1—Bi1—O3A^ii	72.0 (4)	O3B—Ga2B—Bi1^vi	153.0 (3)
O3A—Bi1—O3A^ii	141.1 (2)	O2A—Ga2B—Bi1^vi	72.11 (19)
O3B^i—Bi1—O1^iii	70.1 (4)	Ga1^vii—Ga2B—Bi1^vi	64.32 (6)
O1—Bi1—O1^iii	134.56 (14)	Ga1^iv—Ga2B—Bi1^vi	113.45 (8)
O3A—Bi1—O1^iii	71.6 (4)	Bi1—Ga2B—Bi1^vi	113.87 (7)
O3A^ii—Bi1—O1^iii	129.0 (4)	O2B^viii—Ga1—O3A	90.3 (6)
O3B^i—Bi1—O3B	140.3 (2)	O2B^viii—Ga1—O3B^iii	90.0 (7)
O1—Bi1—O3B	72.2 (4)	O3A—Ga1—O3B^iii	172.1 (5)
O3A—Bi1—O3B	113.7 (4)	O2B^viii—Ga1—O1^iii	166.1 (6)
O3A^ii—Bi1—O3B	67.3 (5)	O3A—Ga1—O1^iii	89.8 (5)
O1^iii—Bi1—O3B	149.0 (4)	O3B^iii—Ga1—O1^iii	91.8 (5)
O3B^i—Bi1—O4^iii	144.3 (4)	O2B^viii—Ga1—O1^i	108.2 (5)
O1—Bi1—O4^iii	112.6 (5)	O3A—Ga1—O1^i	87.9 (5)
O3A—Bi1—O4^iii	72.8 (5)	O3B^iii—Ga1—O1^i	84.6 (6)
O3A^ii—Bi1—O4^iii	135.6 (4)	O1^iii—Ga1—O1^i	85.6 (4)
O1^iii—Bi1—O4^iii	80.9 (4)	O2B^viii—Ga1—O2A^iii	78.4 (6)
O3B—Bi1—O4^iii	72.4 (5)	O3A—Ga1—O2A^iii	107.8 (5)
O3B^i—Bi1—Ga2B	166.3 (3)	O3B^iii—Ga1—O2A^iii	79.9 (6)
O1—Bi1—Ga2B	91.0 (3)	O1^iii—Ga1—O2A^iii	88.4 (5)
O3A—Bi1—Ga2B	91.8 (4)	O1^i—Ga1—O2A^iii	163.2 (4)
O3A^ii—Bi1—Ga2B	102.6 (3)	O2B^viii—Ga1—Ga1^ix	150.9 (4)
O1^iii—Bi1—Ga2B	116.2 (3)	O3A—Ga1—Ga1^ix	88.4 (5)
O3B—Bi1—Ga2B	36.5 (4)	O3B^iii—Ga1—Ga1^ix	87.5 (6)
O4^iii—Bi1—Ga2B	36.0 (3)	O1^iii—Ga1—Ga1^ix	42.9 (4)
O3B^i—Bi1—Ga1^iv	113.5 (3)	O1^i—Ga1—Ga1^ix	42.7 (3)
O1—Bi1—Ga1^iv	37.1 (3)	O2A^iii—Ga1—Ga1^ix	129.4 (3)
O3A—Bi1—Ga1^iv	85.9 (3)	O2B^viii—Ga1—Ga1^vi	37.4 (4)
O3A^ii—Bi1—Ga1^iv	73.7 (3)	O3A—Ga1—Ga1^vi	91.3 (5)
O1^iii—Bi1—Ga1^iv	156.3 (3)	O3B^iii—Ga1—Ga1^vi	93.7 (6)
O3B—Bi1—Ga1^iv	37.1 (2)	O1^iii—Ga1—Ga1^vi	128.7 (4)
O4^iii—Bi1—Ga1^iv	85.4 (3)	O1^i—Ga1—Ga1^vi	145.6 (3)
Ga2B—Bi1—Ga1^iv	55.66 (6)	O2A^iii—Ga1—Ga1^vi	43.1 (3)
O3B^i—Bi1—Ga1^ii	69.3 (3)	Ga1^ix—Ga1—Ga1^vi	171.66 (6)
O1—Bi1—Ga1^ii	36.7 (3)	O2B^viii—Ga1—Ga2B^iii	74.1 (5)
O3A—Bi1—Ga1^ii	105.3 (3)	O3A—Ga1—Ga2B^iii	149.4 (5)
O3A^ii—Bi1—Ga1^ii	36.3 (2)	O3B^iii—Ga1—Ga2B^iii	37.6 (5)
O1^iii—Bi1—Ga1^ii	139.0 (3)	O1^iii—Ga1—Ga2B^iii	99.4 (3)
O3B—Bi1—Ga1^ii	71.0 (3)	O1^i—Ga1—Ga2B^iii	121.7 (3)
O4^iii—Bi1—Ga1^ii	138.6 (3)	O2A^iii—Ga1—Ga2B^iii	44.1 (4)
Ga2B—Bi1—Ga1^ii	104.71 (6)	Ga1^ix—Ga1—Ga2B^iii	118.00 (9)
Ga1^iv—Bi1—Ga1^ii	53.52 (9)	Ga1^vi—Ga1—Ga2B^iii	60.27 (5)
O3B^i—Bi1—Bi1^v	104.1 (3)	O2B^viii—Ga1—Bi1^iii	134.1 (5)
O1—Bi1—Bi1^v	155.0 (3)	O3A—Ga1—Bi1^iii	130.1 (3)
O3A—Bi1—Bi1^v	133.1 (3)	O3B^iii—Ga1—Bi1^iii	53.2 (3)
O3A^ii—Bi1—Bi1^v	83.5 (2)	O1^iii—Ga1—Bi1^iii	41.4 (3)
O1^iii—Bi1—Bi1^v	66.0 (2)	O1^i—Ga1—Bi1^iii	95.8 (3)
O3B—Bi1—Bi1^v	94.1 (2)	O2A^iii—Ga1—Bi1^iii	69.7 (3)
O4^iii—Bi1—Bi1^v	81.5 (3)	Ga1^ix—Ga1—Bi1^iii	63.82 (6)
Ga2B—Bi1—Bi1^v	89.51 (5)	Ga1^vi—Ga1—Bi1^iii	110.55 (5)
Ga1^iv—Bi1—Bi1^v	130.94 (3)	Ga2B^iii—Ga1—Bi1^iii	60.02 (4)
Ga1^ii—Bi1—Bi1^v	119.61 (5)	O2B^viii—Ga1—Bi1^i	95.4 (5)
O3B^i—Bi1—Ga1	75.3 (4)	O3A—Ga1—Bi1^i	48.5 (4)
O1—Bi1—Ga1	105.2 (3)	O3B^iii—Ga1—Bi1^i	123.6 (4)
O3A—Bi1—Ga1	35.2 (2)	O1^iii—Ga1—Bi1^i	95.0 (3)
O3A^ii—Bi1—Ga1	155.1 (3)	O1^i—Ga1—Bi1^i	40.6 (3)
O1^iii—Bi1—Ga1	37.0 (3)	O2A^iii—Ga1—Bi1^i	155.9 (4)
O3B—Bi1—Ga1	136.6 (4)	Ga1^ix—Ga1—Bi1^i	62.66 (7)
O4^iii—Bi1—Ga1	69.0 (3)	Ga1^vi—Ga1—Bi1^i	122.61 (5)
Ga2B—Bi1—Ga1	102.19 (6)	Ga2B^iii—Ga1—Bi1^i	156.25 (7)
Ga1^iv—Bi1—Ga1	119.60 (7)	Bi1^iii—Ga1—Bi1^i	126.48 (9)
Ga1^ii—Bi1—Ga1	132.26 (5)	O2B^viii—Ga1—Bi1	128.5 (5)
Bi1^v—Bi1—Ga1	99.14 (4)	O3A—Ga1—Bi1	42.4 (3)
O4—Ga2A—O3A	120.8 (4)	O3B^iii—Ga1—Bi1	139.9 (4)
O4—Ga2A—O3A^vi	120.8 (4)	O1^iii—Ga1—Bi1	48.1 (3)
O3A—Ga2A—O3A^vi	110.5 (8)	O1^i—Ga1—Bi1	92.0 (3)
O4—Ga2A—O2A	92.7 (6)	O2A^iii—Ga1—Bi1	95.7 (4)
O3A—Ga2A—O2A	103.1 (4)	Ga1^ix—Ga1—Bi1	64.51 (6)
O3A^vi—Ga2A—O2A	103.1 (4)	Ga1^vi—Ga1—Bi1	110.16 (5)
O4—Ga2A—Bi1	121.5 (2)	Ga2B^iii—Ga1—Bi1	133.40 (7)
O3A—Ga2A—Bi1	37.6 (3)	Bi1^iii—Ga1—Bi1	87.69 (5)
O3A^vi—Ga2A—Bi1	117.0 (4)	Bi1^i—Ga1—Bi1	69.79 (4)
O2A—Ga2A—Bi1	65.5 (2)	Ga2A—O4—Ga2B^iv	145.2 (9)
O4—Ga2A—Bi1^vi	121.5 (2)	Ga2A—O4—Bi1^vii	107.0 (3)
O3A—Ga2A—Bi1^vi	117.0 (4)	Ga2B^iv—O4—Bi1^vii	82.0 (3)
O3A^vi—Ga2A—Bi1^vi	37.6 (3)	Ga2A—O4—Bi1^iv	107.0 (3)
O2A—Ga2A—Bi1^vi	65.5 (2)	Ga2B^iv—O4—Bi1^iv	82.0 (3)
Bi1—Ga2A—Bi1^vi	98.56 (6)	Bi1^vii—O4—Bi1^iv	140.2 (6)
O2B—Ga2B—O4^iii	98.1 (7)	Ga1^iv—O1—Ga1^ii	94.4 (4)
O2B—Ga2B—O3B^vi	96.9 (4)	Ga1^iv—O1—Bi1	101.5 (5)
O4^iii—Ga2B—O3B^vi	118.0 (4)	Ga1^ii—O1—Bi1	102.7 (5)
O2B—Ga2B—O3B	96.9 (4)	Ga1^iv—O1—Bi1^iv	94.9 (4)
O4^iii—Ga2B—O3B	118.0 (4)	Ga1^ii—O1—Bi1^iv	96.2 (4)
O3B^vi—Ga2B—O3B	119.2 (8)	Bi1—O1—Bi1^iv	153.8 (5)
O2B—Ga2B—O2A	175.6 (6)	Ga2A—O2A—Ga1^vii	120.7 (5)
O4^iii—Ga2B—O2A	86.2 (6)	Ga2A—O2A—Ga1^iv	120.7 (5)
O3B^vi—Ga2B—O2A	80.9 (4)	Ga1^vii—O2A—Ga1^iv	93.9 (6)
O3B—Ga2B—O2A	80.9 (4)	Ga2A—O2A—Ga2B	126.9 (7)
O2B—Ga2B—Ga1^vii	134.3 (4)	Ga1^vii—O2A—Ga2B	93.3 (5)
O4^iii—Ga2B—Ga1^vii	114.4 (4)	Ga1^iv—O2A—Ga2B	93.3 (5)
O3B^vi—Ga2B—Ga1^vii	40.0 (3)	Ga2B—O2B—Ga1^x	126.5 (4)
O3B—Ga2B—Ga1^vii	95.2 (4)	Ga2B—O2B—Ga1^xi	126.5 (4)
O2A—Ga2B—Ga1^vii	42.7 (3)	Ga1^x—O2B—Ga1^xi	105.2 (8)
O2B—Ga2B—Ga1^iv	134.3 (4)	Ga2A—O3A—Ga1	122.5 (8)
O4^iii—Ga2B—Ga1^iv	114.4 (4)	Ga2A—O3A—Bi1	112.7 (5)
O3B^vi—Ga2B—Ga1^iv	95.2 (4)	Ga1—O3A—Bi1	102.4 (5)
O3B—Ga2B—Ga1^iv	40.0 (3)	Ga2A—O3A—Bi1^i	116.4 (4)
O2A—Ga2B—Ga1^iv	42.7 (3)	Ga1—O3A—Bi1^i	95.2 (4)
Ga1^vii—Ga2B—Ga1^iv	59.46 (11)	Bi1—O3A—Bi1^i	104.9 (6)
O2B—Ga2B—Bi1	109.9 (2)	Ga2B—O3B—Ga1^iv	102.4 (7)
O4^iii—Ga2B—Bi1	61.96 (15)	Ga2B—O3B—Bi1^ii	146.4 (6)
O3B^vi—Ga2B—Bi1	153.0 (3)	Ga1^iv—O3B—Bi1^ii	108.9 (7)
O3B—Ga2B—Bi1	56.3 (4)	Ga2B—O3B—Bi1	87.2 (4)
O2A—Ga2B—Bi1	72.11 (19)	Ga1^iv—O3B—Bi1	89.7 (4)
Ga1^vii—Ga2B—Bi1	113.45 (8)	Bi1^ii—O3B—Bi1	104.5 (7)

Symmetry codes: (i) x−1/2, −y+1/2, −z; (ii) x+1/2, −y+1/2, −z; (iii) −x+1/2, y−1/2, z; (iv) −x+1/2, y+1/2, z; (v) −x+1, −y, −z; (vi) x, y, −z+1/2; (vii) −x+1/2, y+1/2, −z+1/2; (viii) x−1, y, z; (ix) −x, −y, −z; (x) x+1, y, −z+1/2; (xi) x+1, y, z.