Flux growth, structure refinement and Mössbauer studies of Fe_1–xGa_xBO₃ single crystals

High-quality Fe_1–xGa_xBO₃ single crystals (0.0 ≤ x ≤ 1.0) in the form of basal plates were synthesized by the flux technique. The exact content of Fe and Ga and homogeneity of their distribution in the crystal structure were determined by energy-dispersive X-ray spectroscopy. The crystal structure was refined using single-crystal X-ray diffraction data. The electronic and magnetic properties were studied using Mössbauer spectroscopy. It is shown that even a small content of diamagnetic gallium leads to a rearrangement of the crystal structure and essentially changes the magnetic hyperfine parameters of the crystals.

Computing details

For all structures, data collection: CrysAlis PRO 1.171.39.46 (Rigaku OD, 2018); cell refinement: CrysAlis PRO 1.171.39.46 (Rigaku OD, 2018); data reduction: CrysAlis PRO 1.171.39.46 (Rigaku OD, 2018).

(FeBO3)

Crystal data

BFeO3	Dx = 4.268 Mg m^−3
Mr = 114.7	Mo Kα radiation, λ = 0.71073 Å
Trigonal, R3c	Cell parameters from 4280 reflections
Hall symbol: -R 3 2"c	θ = 5.8–73.8°
a = 4.6212 (10) Å	µ = 8.05 mm^−1
c = 14.473 (6) Å	T = 293 K
V = 267.67 (14) Å^3	Plate, light green
Z = 6	0.26 × 0.14 × 0.03 mm
F(000) = 330

Data collection

Xcalibur, EosS2 with high theta cut diffractometer	624 independent reflections
Radiation source: X-ray tube	519 reflections with I > 3σ(I)
Graphite monochromator	Rint = 0.042
Detector resolution: 16.1745 pixels mm^-1	θmax = 74.4°, θmin = 5.8°
ω scans	h = −12→12
Absorption correction: analytical CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	k = −8→9
Tmin = 0.379, Tmax = 0.837	l = −38→38
7817 measured reflections

Refinement

Refinement on F	0 constraints
R[F^2 > 2σ(F^2)] = 0.020	Weighting scheme based on measured s.u.'s w = 1/(σ^2(F) + 0.000324F^2)
wR(F^2) = 0.026	(Δ/σ)max = 0.039
S = 0.97	Δρmax = 0.47 e Å^−3
624 reflections	Δρmin = −1.78 e Å^−3
11 parameters	Extinction correction: B-C type 2 (Becker & Coppens, 1974)
0 restraints	Extinction coefficient: 11300 (400)

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

	x	y	z	Uiso*/Ueq
Fe1	0	0	0	0.00416 (3)
B1	0	0	0.25	0.00462 (15)
O1	0.29838 (10)	0	0.25	0.00509 (8)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.00390 (4)	0.00390 (4)	0.00470 (4)	0.001947 (19)	0	0
B1	0.00406 (19)	0.00406 (19)	0.0057 (3)	0.00203 (9)	0	0
O1	0.00404 (8)	0.00504 (12)	0.00653 (9)	0.00252 (6)	−0.00053 (4)	−0.00106 (9)

Geometric parameters (Å, º)

Fe1—O1^i	2.0254 (11)	Fe1—O1^vi	2.0254 (10)
Fe1—O1^ii	2.0254 (8)	B1—O1	1.3789 (8)
Fe1—O1^iii	2.0254 (10)	B1—O1^vii	1.3789 (8)
Fe1—O1^iv	2.0254 (11)	B1—O1^viii	1.3789 (10)
Fe1—O1^v	2.0254 (8)
O1^i—Fe1—O1^ii	88.17 (3)	O1^iii—Fe1—O1^vi	180.0 (5)
O1^i—Fe1—O1^iii	88.17 (3)	O1^iv—Fe1—O1^v	88.17 (3)
O1^i—Fe1—O1^iv	180.0 (5)	O1^iv—Fe1—O1^vi	88.17 (3)
O1^i—Fe1—O1^v	91.83 (3)	O1^v—Fe1—O1^vi	88.17 (2)
O1^i—Fe1—O1^vi	91.83 (3)	O1—B1—O1^vii	120.000 (14)
O1^ii—Fe1—O1^iii	88.17 (2)	O1—B1—O1^viii	120.00 (3)
O1^ii—Fe1—O1^iv	91.83 (3)	O1^vii—B1—O1^viii	120.00 (3)
O1^ii—Fe1—O1^v	180.0 (5)	Fe1^ix—O1—Fe1^x	125.22 (3)
O1^ii—Fe1—O1^vi	91.83 (2)	Fe1^ix—O1—B1	117.388 (19)
O1^iii—Fe1—O1^iv	91.83 (3)	Fe1^x—O1—B1	117.388 (16)
O1^iii—Fe1—O1^v	91.83 (2)

Symmetry codes: (i) x−2/3, y−1/3, z−1/3; (ii) −y+1/3, x−y−1/3, z−1/3; (iii) −x+y+1/3, −x+2/3, z−1/3; (iv) −x+2/3, −y+1/3, −z+1/3; (v) y−1/3, −x+y+1/3, −z+1/3; (vi) x−y−1/3, x−2/3, −z+1/3; (vii) −y, x−y, z; (viii) −x+y, −x, z; (ix) x+2/3, y+1/3, z+1/3; (x) y+1/3, x−1/3, −z+1/6.

(Fe0.95Ga0.05BO3)

Crystal data

BFe0.95Ga0.05O3	Dx = 4.294 Mg m^−3
Mr = 115.3	Mo Kα radiation, λ = 0.71073 Å
Trigonal, R3c	Cell parameters from 4331 reflections
Hall symbol: -R 3 2"c	θ = 5.8–74.1°
a = 4.6212 (10) Å	µ = 8.41 mm^−1
c = 14.470 (6) Å	T = 295 K
V = 267.62 (14) Å^3	Plate, light green
Z = 6	0.22 × 0.17 × 0.03 mm
F(000) = 332

Data collection

Xcalibur, EosS2 with high theta cut diffractometer	620 independent reflections
Radiation source: X-ray tube	511 reflections with I > 3σ(I)
Graphite monochromator	Rint = 0.036
Detector resolution: 16.1745 pixels mm^-1	θmax = 74.2°, θmin = 5.8°
ω scans	h = −12→12
Absorption correction: analytical CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	k = −11→10
Tmin = 0.356, Tmax = 0.817	l = −38→38
7972 measured reflections

Refinement

Refinement on F	2 constraints
R[F^2 > 2σ(F^2)] = 0.013	Weighting scheme based on measured s.u.'s w = 1/(σ^2(F) + 0.000064F^2)
wR(F^2) = 0.016	(Δ/σ)max = 0.050
S = 1.01	Δρmax = 0.52 e Å^−3
620 reflections	Δρmin = −0.69 e Å^−3
11 parameters	Extinction correction: B-C type 2 (Becker & Coppens, 1974)
0 restraints	Extinction coefficient: 3360 (120)

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Fe1	0	0	0	0.004437 (19)	0.95
Ga1	0	0	0	0.004437 (19)	0.05
B1	0	0	0.25	0.00475 (11)
O1	0.29829 (8)	0	0.25	0.00528 (6)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.00423 (3)	0.00423 (3)	0.00485 (3)	0.002115 (13)	0	0
Ga1	0.00423 (3)	0.00423 (3)	0.00485 (3)	0.002115 (13)	0	0
B1	0.00421 (13)	0.00421 (13)	0.00581 (19)	0.00211 (6)	0	0
O1	0.00423 (6)	0.00525 (10)	0.00672 (8)	0.00263 (5)	−0.00052 (4)	−0.00103 (7)

Geometric parameters (Å, º)

Fe1—Ga1	0	Fe1—O1^v	2.0255 (8)
Fe1—O1^i	2.0255 (10)	Fe1—O1^vi	2.0255 (9)
Fe1—O1^ii	2.0255 (8)	B1—O1	1.3785 (7)
Fe1—O1^iii	2.0255 (9)	B1—O1^vii	1.3785 (7)
Fe1—O1^iv	2.0255 (10)	B1—O1^viii	1.3785 (9)
Ga1—Fe1—O1^i	0	O1^ii—Fe1—O1^vi	91.81 (2)
Ga1—Fe1—O1^ii	0	O1^iii—Fe1—O1^iv	91.81 (2)
Ga1—Fe1—O1^iii	0	O1^iii—Fe1—O1^v	91.81 (2)
Ga1—Fe1—O1^iv	0	O1^iii—Fe1—O1^vi	180.0 (5)
Ga1—Fe1—O1^v	0	O1^iv—Fe1—O1^v	88.19 (3)
Ga1—Fe1—O1^vi	0	O1^iv—Fe1—O1^vi	88.19 (2)
O1^i—Fe1—O1^ii	88.19 (3)	O1^v—Fe1—O1^vi	88.19 (2)
O1^i—Fe1—O1^iii	88.19 (2)	O1—B1—O1^vii	120.000 (14)
O1^i—Fe1—O1^iv	180.0 (5)	O1—B1—O1^viii	120.00 (3)
O1^i—Fe1—O1^v	91.81 (3)	O1^vii—B1—O1^viii	120.00 (3)
O1^i—Fe1—O1^vi	91.81 (2)	Fe1^ix—O1—Fe1^x	125.20 (2)
O1^ii—Fe1—O1^iii	88.19 (2)	Fe1^ix—O1—B1	117.400 (18)
O1^ii—Fe1—O1^iv	91.81 (3)	Fe1^x—O1—B1	117.400 (14)
O1^ii—Fe1—O1^v	180.0 (5)

Symmetry codes: (i) x−2/3, y−1/3, z−1/3; (ii) −y+1/3, x−y−1/3, z−1/3; (iii) −x+y+1/3, −x+2/3, z−1/3; (iv) −x+2/3, −y+1/3, −z+1/3; (v) y−1/3, −x+y+1/3, −z+1/3; (vi) x−y−1/3, x−2/3, −z+1/3; (vii) −y, x−y, z; (viii) −x+y, −x, z; (ix) x+2/3, y+1/3, z+1/3; (x) y+1/3, x−1/3, −z+1/6.

(Fe0.74Ga0.26BO3)

Crystal data

BFe0.74Ga0.26O3	Dx = 4.449 Mg m^−3
Mr = 118.3	Mo Kα radiation, λ = 0.71073 Å
Trigonal, R3c	Cell parameters from 4612 reflections
Hall symbol: -R 3 2"c	θ = 5.3–73.9°
a = 4.6076 (10) Å	µ = 9.97 mm^−1
c = 14.406 (6) Å	T = 293 K
V = 264.86 (14) Å^3	Plate, light green
Z = 6	0.61 × 0.41 × 0.09 mm
F(000) = 338

Data collection

Xcalibur, EosS2 with high theta cut diffractometer	585 independent reflections
Radiation source: X-ray tube	532 reflections with I > 3σ(I)
Graphite monochromator	Rint = 0.026
Detector resolution: 16.1745 pixels mm^-1	θmax = 74.2°, θmin = 5.8°
ω scans	h = −8→9
Absorption correction: analytical CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	k = −12→12
Tmin = 0.051, Tmax = 0.507	l = −38→38
7938 measured reflections

Refinement

Refinement on F	2 constraints
R[F^2 > 2σ(F^2)] = 0.019	Weighting scheme based on measured s.u.'s w = 1/(σ^2(F) + 0.000324F^2)
wR(F^2) = 0.023	(Δ/σ)max = 0.003
S = 1.06	Δρmax = 1.12 e Å^−3
585 reflections	Δρmin = −1.87 e Å^−3
11 parameters	Extinction correction: B-C type 2 (Becker & Coppens, 1974)
0 restraints	Extinction coefficient: 7900 (400)

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Fe1	0	0	0	0.00402 (3)	0.74
Ga1	0	0	0	0.00402 (3)	0.26
B1	0	0	0.25	0.00462 (14)
O1	0.29904 (6)	0	0.25	0.00504 (5)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.00368 (3)	0.00368 (3)	0.00469 (4)	0.001841 (17)	0	0
Ga1	0.00368 (3)	0.00368 (3)	0.00469 (4)	0.001841 (17)	0	0
B1	0.00404 (17)	0.00404 (17)	0.0058 (3)	0.00202 (9)	0	0
O1	0.00380 (5)	0.00477 (7)	0.00689 (6)	0.00239 (4)	−0.00047 (2)	−0.00095 (5)

Geometric parameters (Å, º)

Fe1—Ga1	0	Fe1—O1^v	2.0169 (8)
Fe1—O1^i	2.0169 (10)	Fe1—O1^vi	2.0169 (9)
Fe1—O1^ii	2.0169 (8)	B1—O1	1.3779 (7)
Fe1—O1^iii	2.0169 (9)	B1—O1^vii	1.3779 (7)
Fe1—O1^iv	2.0169 (10)	B1—O1^viii	1.3779 (9)
Ga1—Fe1—O1^i	0	O1^ii—Fe1—O1^vi	91.80 (2)
Ga1—Fe1—O1^ii	0	O1^iii—Fe1—O1^iv	91.80 (2)
Ga1—Fe1—O1^iii	0	O1^iii—Fe1—O1^v	91.80 (2)
Ga1—Fe1—O1^iv	0	O1^iii—Fe1—O1^vi	180.0 (5)
Ga1—Fe1—O1^v	0	O1^iv—Fe1—O1^v	88.20 (2)
Ga1—Fe1—O1^vi	0	O1^iv—Fe1—O1^vi	88.20 (2)
O1^i—Fe1—O1^ii	88.20 (2)	O1^v—Fe1—O1^vi	88.20 (2)
O1^i—Fe1—O1^iii	88.20 (2)	O1—B1—O1^vii	120.000 (14)
O1^i—Fe1—O1^iv	180.0 (5)	O1—B1—O1^viii	120.00 (2)
O1^i—Fe1—O1^v	91.80 (2)	O1^vii—B1—O1^viii	120.00 (2)
O1^i—Fe1—O1^vi	91.80 (2)	Fe1^ix—O1—Fe1^x	125.34 (2)
O1^ii—Fe1—O1^iii	88.20 (2)	Fe1^ix—O1—B1	117.329 (17)
O1^ii—Fe1—O1^iv	91.80 (2)	Fe1^x—O1—B1	117.329 (12)
O1^ii—Fe1—O1^v	180.0 (5)

Symmetry codes: (i) x−2/3, y−1/3, z−1/3; (ii) −y+1/3, x−y−1/3, z−1/3; (iii) −x+y+1/3, −x+2/3, z−1/3; (iv) −x+2/3, −y+1/3, −z+1/3; (v) y−1/3, −x+y+1/3, −z+1/3; (vi) x−y−1/3, x−2/3, −z+1/3; (vii) −y, x−y, z; (viii) −x+y, −x, z; (ix) x+2/3, y+1/3, z+1/3; (x) y+1/3, x−1/3, −z+1/6.

(Fe0.32Ga0.68BO3)

Crystal data

BFe0.32Ga0.68O3	Dx = 4.747 Mg m^−3
Mr = 124.1	Mo Kα radiation, λ = 0.71073 Å
Trigonal, R3c	Cell parameters from 5037 reflections
Hall symbol: -R 3 2"c	θ = 5.3–73.9°
a = 4.5871 (10) Å	µ = 13.15 mm^−1
c = 14.291 (6) Å	T = 295 K
V = 260.42 (14) Å^3	Plate, light green
Z = 6	0.37 × 0.31 × 0.10 mm
F(000) = 350

Data collection

Xcalibur, EosS2 with high theta cut diffractometer	608 independent reflections
Radiation source: X-ray tube	542 reflections with I > 3σ(I)
Graphite monochromator	Rint = 0.020
Detector resolution: 16.1745 pixels mm^-1	θmax = 74.1°, θmin = 5.9°
ω scans	h = −12→12
Absorption correction: analytical CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	k = −9→10
Tmin = 0.109, Tmax = 0.42	l = −38→37
7882 measured reflections

Refinement

Refinement on F	2 constraints
R[F^2 > 2σ(F^2)] = 0.013	Weighting scheme based on measured s.u.'s w = 1/(σ^2(F) + 0.000225F^2)
wR(F^2) = 0.019	(Δ/σ)max = 0.040
S = 0.99	Δρmax = 0.49 e Å^−3
608 reflections	Δρmin = −0.60 e Å^−3
11 parameters	Extinction correction: B-C type 2 (Becker & Coppens, 1974)
0 restraints	Extinction coefficient: 1720 (120)

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Fe1	0	0	0	0.00435 (2)	0.32
Ga1	0	0	0	0.00435 (2)	0.68
B1	0	0	0.25	0.00493 (12)
O1	0.30044 (7)	0	0.25	0.00531 (5)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.00410 (3)	0.00410 (3)	0.00484 (3)	0.002052 (13)	0	0
Ga1	0.00410 (3)	0.00410 (3)	0.00484 (3)	0.002052 (13)	0	0
B1	0.00431 (15)	0.00431 (15)	0.0062 (2)	0.00215 (7)	0	0
O1	0.00419 (5)	0.00510 (8)	0.00693 (6)	0.00255 (4)	−0.00043 (3)	−0.00087 (6)

Geometric parameters (Å, º)

Fe1—Ga1	0	Fe1—O1^v	2.0024 (8)
Fe1—O1^i	2.0024 (10)	Fe1—O1^vi	2.0024 (9)
Fe1—O1^ii	2.0024 (8)	B1—O1	1.3781 (7)
Fe1—O1^iii	2.0024 (9)	B1—O1^vii	1.3781 (7)
Fe1—O1^iv	2.0024 (10)	B1—O1^viii	1.3781 (9)
Ga1—Fe1—O1^i	0	O1^ii—Fe1—O1^vi	91.75 (2)
Ga1—Fe1—O1^ii	0	O1^iii—Fe1—O1^iv	91.75 (2)
Ga1—Fe1—O1^iii	0	O1^iii—Fe1—O1^v	91.75 (2)
Ga1—Fe1—O1^iv	0	O1^iii—Fe1—O1^vi	180.0 (5)
Ga1—Fe1—O1^v	0	O1^iv—Fe1—O1^v	88.25 (3)
Ga1—Fe1—O1^vi	0	O1^iv—Fe1—O1^vi	88.25 (2)
O1^i—Fe1—O1^ii	88.25 (3)	O1^v—Fe1—O1^vi	88.25 (2)
O1^i—Fe1—O1^iii	88.25 (2)	O1—B1—O1^vii	120.000 (14)
O1^i—Fe1—O1^iv	180.0 (5)	O1—B1—O1^viii	120.00 (2)
O1^i—Fe1—O1^v	91.75 (3)	O1^vii—B1—O1^viii	120.00 (2)
O1^i—Fe1—O1^vi	91.75 (2)	Fe1^ix—O1—Fe1^x	125.59 (2)
O1^ii—Fe1—O1^iii	88.25 (2)	Fe1^ix—O1—B1	117.203 (17)
O1^ii—Fe1—O1^iv	91.75 (3)	Fe1^x—O1—B1	117.203 (13)
O1^ii—Fe1—O1^v	180.0 (5)

Symmetry codes: (i) x−2/3, y−1/3, z−1/3; (ii) −y+1/3, x−y−1/3, z−1/3; (iii) −x+y+1/3, −x+2/3, z−1/3; (iv) −x+2/3, −y+1/3, −z+1/3; (v) y−1/3, −x+y+1/3, −z+1/3; (vi) x−y−1/3, x−2/3, −z+1/3; (vii) −y, x−y, z; (viii) −x+y, −x, z; (ix) x+2/3, y+1/3, z+1/3; (x) y+1/3, x−1/3, −z+1/6.

(Fe0.17Ga0.83BO3)

Crystal data

BFe0.17Ga0.83O3	Dx = 4.864 Mg m^−3
Mr = 126.2	Mo Kα radiation, λ = 0.71073 Å
Trigonal, R3c	Cell parameters from 4477 reflections
Hall symbol: -R 3 2"c	θ = 5.4–73.2°
a = 4.5766 (10) Å	µ = 14.33 mm^−1
c = 14.246 (6) Å	T = 293 K
V = 258.42 (13) Å^3	Plate, light green
Z = 6	0.50 × 0.33 × 0.12 mm
F(000) = 355

Data collection

Xcalibur, EosS2 with high theta cut diffractometer	601 independent reflections
Radiation source: X-ray tube	535 reflections with I > 3σ(I)
Graphite monochromator	Rint = 0.033
Detector resolution: 16.1745 pixels mm^-1	θmax = 73.6°, θmin = 5.9°
ω scans	h = −12→12
Absorption correction: analytical CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	k = −9→10
Tmin = 0.054, Tmax = 0.371	l = −38→38
7608 measured reflections

Refinement

Refinement on F	2 constraints
R[F^2 > 2σ(F^2)] = 0.019	Weighting scheme based on measured s.u.'s w = 1/(σ^2(F) + 0.000324F^2)
wR(F^2) = 0.022	(Δ/σ)max = 0.044
S = 0.96	Δρmax = 1.16 e Å^−3
601 reflections	Δρmin = −2.37 e Å^−3
11 parameters	Extinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)
0 restraints	Extinction coefficient: 5430 (180)

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Fe1	0	0	0	0.00393 (2)	0.17
Ga1	0	0	0	0.00393 (2)	0.83
B1	0	0	0.25	0.00450 (15)
O1	0.30105 (7)	0	0.25	0.00487 (5)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.00387 (3)	0.00387 (3)	0.00404 (4)	0.001934 (16)	0	0
Ga1	0.00387 (3)	0.00387 (3)	0.00404 (4)	0.001934 (16)	0	0
B1	0.00421 (18)	0.00421 (18)	0.0051 (3)	0.00211 (9)	0	0
O1	0.00394 (6)	0.00486 (8)	0.00610 (6)	0.00243 (4)	−0.00043 (3)	−0.00087 (6)

Geometric parameters (Å, º)

Fe1—Ga1	0	Fe1—O1^v	1.9960 (8)
Fe1—O1^i	1.9960 (10)	Fe1—O1^vi	1.9960 (9)
Fe1—O1^ii	1.9960 (8)	B1—O1	1.3778 (7)
Fe1—O1^iii	1.9960 (9)	B1—O1^vii	1.3778 (7)
Fe1—O1^iv	1.9960 (10)	B1—O1^viii	1.3778 (9)
Ga1—Fe1—O1^i	0	O1^ii—Fe1—O1^vi	91.76 (2)
Ga1—Fe1—O1^ii	0	O1^iii—Fe1—O1^iv	91.76 (3)
Ga1—Fe1—O1^iii	0	O1^iii—Fe1—O1^v	91.76 (2)
Ga1—Fe1—O1^iv	0	O1^iii—Fe1—O1^vi	180.0 (5)
Ga1—Fe1—O1^v	0	O1^iv—Fe1—O1^v	88.24 (3)
Ga1—Fe1—O1^vi	0	O1^iv—Fe1—O1^vi	88.24 (3)
O1^i—Fe1—O1^ii	88.24 (3)	O1^v—Fe1—O1^vi	88.24 (2)
O1^i—Fe1—O1^iii	88.24 (3)	O1—B1—O1^vii	120.000 (14)
O1^i—Fe1—O1^iv	180.0 (5)	O1—B1—O1^viii	120.00 (2)
O1^i—Fe1—O1^v	91.76 (3)	O1^vii—B1—O1^viii	120.00 (2)
O1^i—Fe1—O1^vi	91.76 (3)	Fe1^ix—O1—Fe1^x	125.72 (2)
O1^ii—Fe1—O1^iii	88.24 (2)	Fe1^ix—O1—B1	117.140 (17)
O1^ii—Fe1—O1^iv	91.76 (3)	Fe1^x—O1—B1	117.140 (13)
O1^ii—Fe1—O1^v	180.0 (5)

Symmetry codes: (i) x−2/3, y−1/3, z−1/3; (ii) −y+1/3, x−y−1/3, z−1/3; (iii) −x+y+1/3, −x+2/3, z−1/3; (iv) −x+2/3, −y+1/3, −z+1/3; (v) y−1/3, −x+y+1/3, −z+1/3; (vi) x−y−1/3, x−2/3, −z+1/3; (vii) −y, x−y, z; (viii) −x+y, −x, z; (ix) x+2/3, y+1/3, z+1/3; (x) y+1/3, x−1/3, −z+1/6.

(GaBO3)

Crystal data

BGaO3	Dx = 5.007 Mg m^−3
Mr = 128.5	Mo Kα radiation, λ = 0.71073 Å
Trigonal, R3c	Cell parameters from 4623 reflections
Hall symbol: -R 3 2"c	θ = 5.3–74.1°
a = 4.5641 (10) Å	µ = 15.73 mm^−1
c = 14.178 (6) Å	T = 293 K
V = 255.77 (13) Å^3	Plate, colourless
Z = 6	0.38 × 0.21 × 0.12 mm
F(000) = 360

Data collection

Xcalibur, EosS2 with high theta cut diffractometer	603 independent reflections
Radiation source: X-ray tube	531 reflections with I > 3σ(I)
Graphite monochromator	Rint = 0.034
Detector resolution: 16.1745 pixels mm^-1	θmax = 74.0°, θmin = 5.9°
ω scans	h = −12→12
Absorption correction: analytical CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	k = −9→10
Tmin = 0.115, Tmax = 0.368	l = −38→37
7665 measured reflections

Refinement

Refinement on F	0 constraints
R[F^2 > 2σ(F^2)] = 0.016	Weighting scheme based on measured s.u.'s w = 1/(σ^2(F) + 0.000324F^2)
wR(F^2) = 0.024	(Δ/σ)max = 0.048
S = 1.01	Δρmax = 1.13 e Å^−3
603 reflections	Δρmin = −0.70 e Å^−3
11 parameters	Extinction correction: B-C type 2 (Becker & Coppens, 1974)
0 restraints	Extinction coefficient: 27600 (600)

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

	x	y	z	Uiso*/Ueq
Ga1	0	0	0	0.00406 (3)
B1	0	0	0.25	0.00463 (17)
O1	0.30172 (9)	0	0.25	0.00494 (7)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ga1	0.00406 (4)	0.00406 (4)	0.00404 (4)	0.00203 (2)	0	0
B1	0.0046 (2)	0.0046 (2)	0.0048 (3)	0.00228 (10)	0	0
O1	0.00413 (7)	0.00510 (11)	0.00591 (8)	0.00255 (6)	−0.00048 (4)	−0.00097 (8)

Geometric parameters (Å, º)

Ga1—O1^i	1.9877 (10)	B1—O1	1.3771 (7)
Ga1—O1^ii	1.9877 (8)	B1—O1^vii	1.3771 (7)
Ga1—O1^iii	1.9877 (9)	B1—O1^viii	1.3771 (10)
Ga1—O1^iv	1.9877 (10)	O1—O1^vii	2.3851 (7)
Ga1—O1^v	1.9877 (8)	O1—O1^viii	2.3851 (16)
Ga1—O1^vi	1.9877 (9)
O1^i—Ga1—O1^ii	88.28 (3)	O1^v—Ga1—O1^vi	88.28 (2)
O1^i—Ga1—O1^iii	88.28 (3)	O1—B1—O1^vii	120.000 (14)
O1^i—Ga1—O1^iv	180.0 (5)	O1—B1—O1^viii	120.00 (3)
O1^i—Ga1—O1^v	91.72 (3)	O1^vii—B1—O1^viii	120.00 (3)
O1^i—Ga1—O1^vi	91.72 (3)	Ga1^ix—O1—Ga1^x	125.83 (3)
O1^ii—Ga1—O1^iii	88.28 (2)	Ga1^ix—O1—B1	117.084 (19)
O1^ii—Ga1—O1^iv	91.72 (3)	Ga1^ix—O1—O1^vii	93.605 (19)
O1^ii—Ga1—O1^v	180.0 (5)	Ga1^ix—O1—O1^viii	136.530 (19)
O1^ii—Ga1—O1^vi	91.72 (2)	Ga1^x—O1—B1	117.084 (15)
O1^iii—Ga1—O1^iv	91.72 (3)	Ga1^x—O1—O1^vii	136.530 (16)
O1^iii—Ga1—O1^v	91.72 (2)	Ga1^x—O1—O1^viii	93.605 (18)
O1^iii—Ga1—O1^vi	180.0 (5)	B1—O1—O1^vii	30.000 (13)
O1^iv—Ga1—O1^v	88.28 (3)	B1—O1—O1^viii	30.000 (18)
O1^iv—Ga1—O1^vi	88.28 (3)	O1^vii—O1—O1^viii	60.00 (2)

Symmetry codes: (i) x−2/3, y−1/3, z−1/3; (ii) −y+1/3, x−y−1/3, z−1/3; (iii) −x+y+1/3, −x+2/3, z−1/3; (iv) −x+2/3, −y+1/3, −z+1/3; (v) y−1/3, −x+y+1/3, −z+1/3; (vi) x−y−1/3, x−2/3, −z+1/3; (vii) −y, x−y, z; (viii) −x+y, −x, z; (ix) x+2/3, y+1/3, z+1/3; (x) y+1/3, x−1/3, −z+1/6.