Crystal structure, phase transition and structural deformations in iron borate (Y_0.95Bi_0.05)Fe₃(BO₃)₄ in the temperature range 90–500 K

An accurate X-ray diffraction study of (Y_0.95Bi_0.05)Fe₃(BO₃)₄ single crystals in the temperature range 90–500 K was performed on a laboratory diffractometer and used synchrotron radiation. It was established that the crystal undergoes a diffuse structural phase transition in the temperature range 350–380 K. The complexity of localization of such a transition over temperature was overcome by means of special analysis of systematic extinction reflections by symmetry. The transition temperature can be considered to be T_str ≃ 370 K. The crystal has a trigonal structure in the space group P3₁21 at temperatures of 90–370 K, and it has a trigonal structure in the space group R32 at 375–500 K. There is one type of chain formed by the FeO₆ octahedra along the c axis in the R32 phase. When going into the P3₁21 phase, two types of nonequivalent chains arise, in which Fe atoms are separated from the Y atoms by a different distance. Upon lowering the temperature from 500 to 90 K, a distortion of the Y(Bi)O₆, FeO₆, B(2,3)O₃ coordination polyhedra is observed. The distances between atoms in helical Fe chains and Fe—O—Fe angles change non-uniformly. A sharp jump in the equivalent isotropic displacement parameters of O1 and O2 atoms within the Fe—Fe chains and fluctuations of the equivalent isotropic displacement parameters of B2 and B3 atoms were observed in the region of structural transition as well as noticeable elongation of O1, O2, B2, B3, Fe1, Fe2 atomic displacement ellipsoids. It was established that the helices of electron density formed by Fe, O1 and O2 atoms may be structural elements determining chirality, optical activity and multiferroicity of rare-earth iron borates. Compression and stretching of these helices account for the symmetry change and for the manifestation of a number of properties, whose geometry is controlled by an indirect exchange interaction between iron cations that compete with the thermal motion of atoms in the structure. Structural analysis detected these changes as variations of a number of structural characteristics in the c unit-cell direction, that is, the direction of the helices. Structural results for the local surrounding of the atoms in (Y_0.95Bi_0.05)Fe₃(BO₃)₄ were confirmed by EXAFS and Mössbauer spectroscopies.

Computing details

(I)

Crystal data

B4Bi0.056Fe3O12Y0.944	Dx = 4.197 Mg m^−3
Mr = 498.4	Mo Kα radiation, λ = 0.71073 Å
Trigonal, P3121	Cell parameters from 22254 reflections
Hall symbol: P 31 2"	θ = 5.6–73.8°
a = 9.5161 (1) Å	µ = 13.61 mm^−1
c = 7.5441 (1) Å	T = 90 K
V = 591.64 (1) Å^3	Sphere, light-green
Z = 3	0.09 mm (radius)
F(000) = 706

Data collection

Oxford Diffraction CCD diffractometer	8103 independent reflections
Radiation source: X-ray tube	5808 reflections with I > 3σ(I)
Graphite monochromator	Rint = 0.042
Detector resolution: 16.0628 pixels mm^-1	θmax = 74.2°, θmin = 4.3°
ω scans	h = −24→22
Absorption correction: for a sphere Jana2006	k = −22→24
Tmin = 0.190, Tmax = 0.280	l = −19→20
60809 measured reflections

Refinement

Refinement on F	Weighting scheme based on measured s.u.'s w = 1/(σ^2(F) + 0.000001F^2)
R[F^2 > 2σ(F^2)] = 0.018	(Δ/σ)max = 0.044
wR(F^2) = 0.014	Δρmax = 0.82 e Å^−3
S = 0.98	Δρmin = −1.51 e Å^−3
8103 reflections	Extinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)
97 parameters	Extinction coefficient: 380 (20)
0 restraints	Absolute structure: 3680 of Friedel pairs used in the refinement
5 constraints	Absolute structure parameter: 0.5101 (10)

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Y1	−0.334977 (14)	−0.334977 (14)	0	0.00312 (2)	0.9440 (6)
Bi1	−0.334977 (14)	−0.334977 (14)	0	0.00312 (2)	0.0560 (6)
Fe1	0.115612 (17)	0.115612 (17)	0	0.00247 (3)
Fe2	−0.212182 (14)	−0.548629 (14)	0.345015 (9)	0.00255 (2)
O1	0	−0.07764 (8)	0.166667	0.00509 (16)
O2	−0.58124 (7)	−0.27714 (7)	0.12609 (6)	0.00510 (12)
O3	−0.12126 (8)	−0.30394 (8)	−0.17733 (8)	0.00469 (15)
O4	−0.14768 (8)	−0.36289 (8)	0.18531 (8)	0.00460 (15)
O5	0.47521 (8)	0.14564 (8)	−0.15710 (8)	0.00417 (14)
O6	0.18725 (10)	0	−0.166667	0.00439 (19)
O7	−0.52470 (8)	−0.53358 (8)	−0.18552 (7)	0.00476 (14)
B1	0.3317 (2)	0	−0.166667	0.0034 (2)
B2	−0.44831 (11)	−0.12451 (11)	0.15124 (10)	0.0042 (2)
B3	0	−0.22186 (15)	0.166667	0.0040 (3)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Y1	0.00311 (2)	0.00311 (2)	0.00318 (2)	0.00159 (3)	−0.000100 (12)	0.000100 (12)
Bi1	0.00311 (2)	0.00311 (2)	0.00318 (2)	0.00159 (3)	−0.000100 (12)	0.000100 (12)
Fe1	0.00237 (3)	0.00237 (3)	0.00275 (3)	0.00124 (4)	−0.000033 (18)	0.000033 (18)
Fe2	0.00239 (3)	0.00236 (3)	0.00296 (2)	0.00123 (3)	0.00008 (2)	0.00007 (2)
O1	0.0061 (3)	0.00325 (16)	0.0069 (2)	0.00303 (13)	0.00247 (17)	0.00124 (9)
O2	0.00338 (15)	0.00421 (14)	0.00636 (13)	0.00088 (13)	−0.00092 (12)	0.00112 (10)
O3	0.0053 (2)	0.00310 (18)	0.00562 (16)	0.00209 (15)	0.00074 (13)	0.00065 (12)
O4	0.00429 (19)	0.00366 (18)	0.00497 (15)	0.00133 (16)	−0.00011 (12)	0.00047 (12)
O5	0.00305 (17)	0.00337 (17)	0.00503 (18)	0.00081 (13)	−0.00036 (12)	0.00043 (12)
O6	0.0036 (2)	0.0047 (3)	0.0052 (2)	0.00236 (15)	−0.00055 (10)	−0.0011 (2)
O7	0.00404 (17)	0.00541 (18)	0.00558 (15)	0.00291 (15)	−0.00032 (12)	−0.00080 (12)
B1	0.0032 (2)	0.0025 (4)	0.00443 (19)	0.0013 (2)	0.00004 (17)	0.0001 (3)
B2	0.0035 (3)	0.0040 (3)	0.0046 (3)	0.0014 (2)	0.00011 (17)	0.00052 (16)
B3	0.0040 (5)	0.0034 (3)	0.0049 (3)	0.0020 (2)	0.0002 (3)	0.00010 (16)

Geometric parameters (Å, º)

Y1—Bi1	0	Fe1—O3^iv	1.9648 (7)
Y1—O3	2.3265 (7)	Fe1—O6	2.0015 (6)
Y1—O3^i	2.3265 (7)	Fe1—O6^iii	2.0015 (6)
Y1—O4	2.3823 (8)	Fe2—O2^v	2.0592 (5)
Y1—O4^i	2.3823 (8)	Fe2—O2^vi	2.0381 (5)
Y1—O7	2.3191 (5)	Fe2—O4	1.9666 (7)
Y1—O7^i	2.3191 (5)	Fe2—O5^vii	2.0248 (10)
Bi1—O3	2.3265 (7)	Fe2—O5^viii	2.0143 (10)
Bi1—O3^i	2.3265 (7)	Fe2—O7^ix	1.9836 (9)
Bi1—O4	2.3823 (8)	O1—B3	1.3724 (16)
Bi1—O4^i	2.3823 (8)	O2—B2	1.3814 (9)
Bi1—O7	2.3191 (5)	O3—B2^i	1.3728 (15)
Bi1—O7^i	2.3191 (5)	O4—B3	1.3820 (8)
Fe1—O1	2.0371 (5)	O5—B1	1.3778 (11)
Fe1—O1^ii	2.0371 (5)	O6—B1	1.375 (2)
Fe1—O3^iii	1.9648 (7)	O7—B2^x	1.3639 (18)
Bi1—Y1—O3	0	O6—Fe1—O6^iii	168.00 (2)
Bi1—Y1—O3^i	0	O2^v—Fe2—O2^vi	86.35 (3)
Bi1—Y1—O4	0	O2^v—Fe2—O4	168.13 (4)
Bi1—Y1—O4^i	0	O2^v—Fe2—O5^vii	96.78 (3)
Bi1—Y1—O7	0	O2^v—Fe2—O5^viii	75.63 (3)
Bi1—Y1—O7^i	0	O2^v—Fe2—O7^ix	81.91 (3)
O3—Y1—O3^i	119.93 (2)	O2^vi—Fe2—O4	93.78 (3)
O3—Y1—O4	72.32 (2)	O2^vi—Fe2—O5^vii	75.87 (3)
O3—Y1—O4^i	89.14 (3)	O2^vi—Fe2—O5^viii	92.37 (3)
O3—Y1—O7	91.80 (2)	O2^vi—Fe2—O7^ix	160.34 (4)
O3—Y1—O7^i	140.02 (3)	O4—Fe2—O5^vii	94.75 (3)
O3^i—Y1—O4	89.14 (3)	O4—Fe2—O5^viii	92.51 (3)
O3^i—Y1—O4^i	72.32 (2)	O4—Fe2—O7^ix	100.94 (3)
O3^i—Y1—O7	140.02 (3)	O5^vii—Fe2—O5^viii	166.54 (2)
O3^i—Y1—O7^i	91.80 (2)	O5^vii—Fe2—O7^ix	89.87 (3)
O4—Y1—O4^i	142.88 (2)	O5^viii—Fe2—O7^ix	99.87 (3)
O4—Y1—O7	125.75 (3)	Fe1—O1—Fe1^iii	101.50 (4)
O4—Y1—O7^i	85.58 (2)	Fe1—O1—B3	129.249 (18)
O4^i—Y1—O7	85.58 (2)	Fe1^iii—O1—B3	129.249 (18)
O4^i—Y1—O7^i	125.75 (3)	Fe2^xi—O2—Fe2^xii	102.50 (2)
O7—Y1—O7^i	74.361 (19)	Fe2^xi—O2—B2	121.86 (5)
Y1—Bi1—O3	0	Fe2^xii—O2—B2	127.63 (7)
Y1—Bi1—O3^i	0	Y1—O3—Bi1	0.0 (5)
Y1—Bi1—O4	0	Y1—O3—Fe1^ii	122.53 (4)
Y1—Bi1—O4^i	0	Y1—O3—B2^i	102.10 (5)
Y1—Bi1—O7	0	Bi1—O3—Fe1^ii	122.53 (4)
Y1—Bi1—O7^i	0	Bi1—O3—B2^i	102.10 (5)
O3—Bi1—O3^i	119.93 (2)	Fe1^ii—O3—B2^i	135.06 (6)
O3—Bi1—O4	72.32 (2)	Y1—O4—Bi1	0.0 (5)
O3—Bi1—O4^i	89.14 (3)	Y1—O4—Fe2	123.03 (3)
O3—Bi1—O7	91.80 (2)	Y1—O4—B3	106.63 (5)
O3—Bi1—O7^i	140.02 (3)	Bi1—O4—Fe2	123.03 (3)
O3^i—Bi1—O4	89.14 (3)	Bi1—O4—B3	106.63 (5)
O3^i—Bi1—O4^i	72.32 (2)	Fe2—O4—B3	130.10 (6)
O3^i—Bi1—O7	140.02 (3)	Fe2^xiii—O5—Fe2^xiv	104.59 (2)
O3^i—Bi1—O7^i	91.80 (2)	Fe2^xiii—O5—B1	126.66 (6)
O4—Bi1—O4^i	142.88 (2)	Fe2^xiv—O5—B1	128.66 (6)
O4—Bi1—O7	125.75 (3)	Fe1—O6—Fe1^ii	104.03 (4)
O4—Bi1—O7^i	85.58 (2)	Fe1—O6—B1	127.98 (2)
O4^i—Bi1—O7	85.58 (2)	Fe1^ii—O6—B1	127.98 (2)
O4^i—Bi1—O7^i	125.75 (3)	Y1—O7—Bi1	0.0 (5)
O7—Bi1—O7^i	74.361 (19)	Y1—O7—Fe2^xv	116.58 (4)
O1—Fe1—O1^ii	87.661 (5)	Y1—O7—B2^x	115.76 (6)
O1—Fe1—O3^iii	85.22 (2)	Bi1—O7—Fe2^xv	116.58 (4)
O1—Fe1—O3^iv	167.32 (4)	Bi1—O7—B2^x	115.76 (6)
O1—Fe1—O6	94.024 (19)	Fe2^xv—O7—B2^x	127.60 (5)
O1—Fe1—O6^iii	77.23 (3)	O5—B1—O5^iv	121.55 (15)
O1^ii—Fe1—O3^iii	167.32 (4)	O5—B1—O6	119.22 (8)
O1^ii—Fe1—O3^iv	85.22 (2)	O5^iv—B1—O6	119.22 (8)
O1^ii—Fe1—O6	77.23 (3)	O2—B2—O3^i	115.04 (10)
O1^ii—Fe1—O6^iii	94.024 (19)	O2—B2—O7^xvi	120.04 (9)
O3^iii—Fe1—O3^iv	103.59 (4)	O3^i—B2—O7^xvi	124.92 (7)
O3^iii—Fe1—O6	92.80 (4)	O1—B3—O4	117.56 (6)
O3^iii—Fe1—O6^iii	94.62 (3)	O1—B3—O4^xvii	117.56 (6)
O3^iv—Fe1—O6	94.62 (3)	O4—B3—O4^xvii	124.87 (12)
O3^iv—Fe1—O6^iii	92.80 (4)

Symmetry codes: (i) y, x, −z; (ii) −x+y, −x, z−1/3; (iii) −y, x−y, z+1/3; (iv) x−y, −y, −z−1/3; (v) x−y, −y−1, −z+2/3; (vi) −x−1, −x+y−1, −z+1/3; (vii) −y, x−y−1, z+1/3; (viii) −x+y, −x, z+2/3; (ix) −x+y, −x−1, z+2/3; (x) −x+y−1, −x−1, z−1/3; (xi) x−y−1, −y−1, −z+2/3; (xii) −x−1, −x+y, −z+1/3; (xiii) −y, x−y, z−2/3; (xiv) −x+y+1, −x, z−1/3; (xv) −y−1, x−y−1, z−2/3; (xvi) −y−1, x−y, z+1/3; (xvii) −x, −x+y, −z+1/3.

(II)

Crystal data

B4Bi0.053Fe3O12Y0.947	Dx = 4.187 Mg m^−3
Mr = 498	Mo Kα radiation, λ = 0.71073 Å
Trigonal, P3121	Cell parameters from 12858 reflections
Hall symbol: P 31 2"	θ = 5.6–73.5°
a = 9.5191 (1) Å	µ = 13.54 mm^−1
c = 7.5517 (1) Å	T = 295 K
V = 592.61 (1) Å^3	Sphere, light-green
Z = 3	0.09 mm (radius)
F(000) = 706

Data collection

Oxford Diffraction CCD diffractometer	8029 independent reflections
Radiation source: X-ray tube	3847 reflections with I > 3σ(I)
Graphite monochromator	Rint = 0.053
Detector resolution: 16.0628 pixels mm^-1	θmax = 74.3°, θmin = 4.3°
ω scans	h = −22→23
Absorption correction: for a sphere Jana2006	k = −24→22
Tmin = 0.191, Tmax = 0.281	l = −20→19
56649 measured reflections

Refinement

Refinement on F	Weighting scheme based on measured s.u.'s w = 1/(σ^2(F) + 0.000001F^2)
R[F^2 > 2σ(F^2)] = 0.020	(Δ/σ)max = 0.041
wR(F^2) = 0.014	Δρmax = 0.48 e Å^−3
S = 0.67	Δρmin = −1.10 e Å^−3
8029 reflections	Extinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)
97 parameters	Extinction coefficient: 389 (15)
0 restraints	Absolute structure: 3613 of Friedel pairs used in the refinement
5 constraints	Absolute structure parameter: 0.5060 (12)

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Y1	−0.33419 (2)	−0.33419 (2)	0	0.00719 (4)	0.9465 (6)
Bi1	−0.33419 (2)	−0.33419 (2)	0	0.00719 (4)	0.0535 (6)
Fe1	0.11583 (3)	0.11583 (3)	0	0.00491 (5)
Fe2	−0.21289 (2)	−0.54889 (2)	0.342977 (13)	0.00496 (3)
O1	0	−0.07736 (12)	0.166667	0.0093 (3)
O2	−0.58264 (10)	−0.27350 (9)	0.13282 (9)	0.00976 (19)
O3	−0.12094 (11)	−0.30444 (11)	−0.17811 (10)	0.0079 (2)
O4	−0.14739 (11)	−0.36208 (11)	0.18440 (11)	0.0078 (2)
O5	0.47568 (10)	0.14531 (11)	−0.15878 (12)	0.0067 (2)
O6	0.18772 (14)	0	−0.166667	0.0073 (3)
O7	−0.52356 (11)	−0.53560 (12)	−0.18471 (10)	0.0084 (2)
B1	0.3321 (3)	0	−0.166667	0.0050 (3)
B2	−0.44816 (16)	−0.12229 (15)	0.15413 (14)	0.0063 (3)
B3	0	−0.2213 (2)	0.166667	0.0065 (4)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Y1	0.00742 (4)	0.00742 (4)	0.00689 (3)	0.00382 (6)	−0.00023 (2)	0.00023 (2)
Bi1	0.00742 (4)	0.00742 (4)	0.00689 (3)	0.00382 (6)	−0.00023 (2)	0.00023 (2)
Fe1	0.00469 (5)	0.00469 (5)	0.00542 (4)	0.00240 (7)	−0.00003 (3)	0.00003 (3)
Fe2	0.00459 (4)	0.00463 (4)	0.00572 (3)	0.00234 (4)	0.00008 (3)	0.00018 (3)
O1	0.0108 (5)	0.0057 (3)	0.0131 (4)	0.0054 (2)	0.0057 (3)	0.00283 (15)
O2	0.0065 (2)	0.0059 (2)	0.0135 (2)	0.0006 (2)	−0.0031 (2)	0.00268 (17)
O3	0.0096 (3)	0.0054 (3)	0.0086 (2)	0.0037 (2)	0.0018 (2)	0.00179 (19)
O4	0.0069 (3)	0.0061 (3)	0.0089 (2)	0.0020 (2)	−0.0003 (2)	0.0012 (2)
O5	0.0047 (3)	0.0055 (3)	0.0082 (3)	0.0012 (2)	−0.00057 (19)	0.00100 (19)
O6	0.0053 (3)	0.0087 (5)	0.0090 (4)	0.0044 (3)	−0.00150 (17)	−0.0030 (3)
O7	0.0070 (3)	0.0104 (3)	0.0094 (2)	0.0055 (3)	−0.00068 (19)	−0.00189 (19)
B1	0.0043 (3)	0.0051 (6)	0.0061 (2)	0.0025 (3)	0.0001 (3)	0.0002 (5)
B2	0.0055 (4)	0.0056 (4)	0.0063 (4)	0.0016 (3)	0.0001 (2)	0.0008 (2)
B3	0.0061 (7)	0.0054 (4)	0.0081 (5)	0.0031 (4)	−0.0001 (5)	0.0000 (2)

Geometric parameters (Å, º)

Y1—Bi1	0	Fe1—O3^iv	1.9636 (9)
Y1—O3	2.3314 (10)	Fe1—O6	2.0057 (8)
Y1—O3^i	2.3314 (10)	Fe1—O6^iii	2.0057 (8)
Y1—O4	2.3756 (11)	Fe2—O2^v	2.0559 (7)
Y1—O4^i	2.3756 (11)	Fe2—O2^vi	2.0351 (7)
Y1—O7	2.3269 (8)	Fe2—O4	1.9688 (9)
Y1—O7^i	2.3269 (8)	Fe2—O5^vii	2.0228 (13)
Bi1—O3	2.3314 (10)	Fe2—O5^viii	2.0165 (13)
Bi1—O3^i	2.3314 (10)	Fe2—O7^ix	1.9784 (13)
Bi1—O4	2.3756 (11)	O1—B3	1.370 (2)
Bi1—O4^i	2.3756 (11)	O2—B2	1.3762 (12)
Bi1—O7	2.3269 (8)	O3—B2^i	1.374 (2)
Bi1—O7^i	2.3269 (8)	O4—B3	1.3793 (12)
Fe1—O1	2.0381 (7)	O5—B1	1.3762 (15)
Fe1—O1^ii	2.0381 (7)	O6—B1	1.375 (3)
Fe1—O3^iii	1.9636 (9)	O7—B2^x	1.363 (2)
Bi1—Y1—O3	0	O6—Fe1—O6^iii	168.03 (3)
Bi1—Y1—O3^i	0	O2^v—Fe2—O2^vi	86.53 (4)
Bi1—Y1—O4	0	O2^v—Fe2—O4	168.21 (5)
Bi1—Y1—O4^i	0	O2^v—Fe2—O5^vii	96.38 (4)
Bi1—Y1—O7	0	O2^v—Fe2—O5^viii	75.82 (4)
Bi1—Y1—O7^i	0	O2^v—Fe2—O7^ix	82.55 (4)
O3—Y1—O3^i	120.51 (3)	O2^vi—Fe2—O4	92.52 (4)
O3—Y1—O4	72.35 (3)	O2^vi—Fe2—O5^vii	76.15 (4)
O3—Y1—O4^i	89.27 (4)	O2^vi—Fe2—O5^viii	92.55 (4)
O3—Y1—O7	91.32 (3)	O2^vi—Fe2—O7^ix	161.55 (5)
O3—Y1—O7^i	140.36 (4)	O4—Fe2—O5^vii	94.80 (5)
O3^i—Y1—O4	89.27 (4)	O4—Fe2—O5^viii	92.49 (4)
O3^i—Y1—O4^i	72.35 (3)	O4—Fe2—O7^ix	101.15 (4)
O3^i—Y1—O7	140.36 (4)	O5^vii—Fe2—O5^viii	166.78 (3)
O3^i—Y1—O7^i	91.32 (3)	O5^vii—Fe2—O7^ix	90.30 (5)
O4—Y1—O4^i	142.87 (3)	O5^viii—Fe2—O7^ix	99.10 (5)
O4—Y1—O7	125.04 (4)	Fe1—O1—Fe1^iii	101.63 (5)
O4—Y1—O7^i	86.27 (3)	Fe1—O1—B3	129.18 (3)
O4^i—Y1—O7	86.27 (3)	Fe1^iii—O1—B3	129.18 (3)
O4^i—Y1—O7^i	125.04 (4)	Fe2^xi—O2—Fe2^xii	102.61 (3)
O7—Y1—O7^i	73.88 (3)	Fe2^xi—O2—B2	123.30 (7)
Y1—Bi1—O3	0	Fe2^xii—O2—B2	128.40 (9)
Y1—Bi1—O3^i	0	Y1—O3—Bi1	0.0 (5)
Y1—Bi1—O4	0	Y1—O3—Fe1^ii	122.16 (6)
Y1—Bi1—O4^i	0	Y1—O3—B2^i	103.24 (7)
Y1—Bi1—O7	0	Bi1—O3—Fe1^ii	122.16 (6)
Y1—Bi1—O7^i	0	Bi1—O3—B2^i	103.24 (7)
O3—Bi1—O3^i	120.51 (3)	Fe1^ii—O3—B2^i	134.31 (9)
O3—Bi1—O4	72.35 (3)	Y1—O4—Bi1	0.0 (5)
O3—Bi1—O4^i	89.27 (4)	Y1—O4—Fe2	122.74 (4)
O3—Bi1—O7	91.32 (3)	Y1—O4—B3	106.80 (8)
O3—Bi1—O7^i	140.36 (4)	Bi1—O4—Fe2	122.74 (4)
O3^i—Bi1—O4	89.27 (4)	Bi1—O4—B3	106.80 (8)
O3^i—Bi1—O4^i	72.35 (3)	Fe2—O4—B3	130.21 (8)
O3^i—Bi1—O7	140.36 (4)	Fe2^xiii—O5—Fe2^xiv	104.45 (3)
O3^i—Bi1—O7^i	91.32 (3)	Fe2^xiii—O5—B1	126.91 (8)
O4—Bi1—O4^i	142.87 (3)	Fe2^xiv—O5—B1	128.57 (9)
O4—Bi1—O7	125.04 (4)	Fe1—O6—Fe1^ii	103.94 (6)
O4—Bi1—O7^i	86.27 (3)	Fe1—O6—B1	128.03 (3)
O4^i—Bi1—O7	86.27 (3)	Fe1^ii—O6—B1	128.03 (3)
O4^i—Bi1—O7^i	125.04 (4)	Y1—O7—Bi1	0.0 (5)
O7—Bi1—O7^i	73.88 (3)	Y1—O7—Fe2^xv	117.47 (5)
O1—Fe1—O1^ii	87.621 (7)	Y1—O7—B2^x	114.37 (8)
O1—Fe1—O3^iii	85.46 (3)	Bi1—O7—Fe2^xv	117.47 (5)
O1—Fe1—O3^iv	167.36 (5)	Bi1—O7—B2^x	114.37 (8)
O1—Fe1—O6	94.06 (3)	Fe2^xv—O7—B2^x	128.14 (7)
O1—Fe1—O6^iii	77.21 (4)	O5—B1—O5^iv	121.3 (2)
O1^ii—Fe1—O3^iii	167.36 (5)	O5—B1—O6	119.36 (11)
O1^ii—Fe1—O3^iv	85.46 (3)	O5^iv—B1—O6	119.36 (11)
O1^ii—Fe1—O6	77.21 (4)	O2—B2—O3^i	115.24 (13)
O1^ii—Fe1—O6^iii	94.06 (3)	O2—B2—O7^xvi	119.67 (13)
O3^iii—Fe1—O3^iv	103.19 (5)	O3^i—B2—O7^xvi	125.08 (9)
O3^iii—Fe1—O6	92.73 (5)	O1—B3—O4	117.59 (9)
O3^iii—Fe1—O6^iii	94.70 (4)	O1—B3—O4^xvii	117.59 (9)
O3^iv—Fe1—O6	94.70 (4)	O4—B3—O4^xvii	124.82 (16)
O3^iv—Fe1—O6^iii	92.73 (5)

Symmetry codes: (i) y, x, −z; (ii) −x+y, −x, z−1/3; (iii) −y, x−y, z+1/3; (iv) x−y, −y, −z−1/3; (v) x−y, −y−1, −z+2/3; (vi) −x−1, −x+y−1, −z+1/3; (vii) −y, x−y−1, z+1/3; (viii) −x+y, −x, z+2/3; (ix) −x+y, −x−1, z+2/3; (x) −x+y−1, −x−1, z−1/3; (xi) x−y−1, −y−1, −z+2/3; (xii) −x−1, −x+y, −z+1/3; (xiii) −y, x−y, z−2/3; (xiv) −x+y+1, −x, z−1/3; (xv) −y−1, x−y−1, z−2/3; (xvi) −y−1, x−y, z+1/3; (xvii) −x, −x+y, −z+1/3.

(III)

Crystal data

B4Bi0.054Fe3O12Y0.946	Dx = 4.178 Mg m^−3
Mr = 498.2	Mo Kα radiation, λ = 0.71073 Å
Trigonal, P3121	Cell parameters from 11559 reflections
Hall symbol: P 31 2"	θ = 5.6–73.4°
a = 9.5261 (1) Å	µ = 13.52 mm^−1
c = 7.5589 (1) Å	T = 350 K
V = 594.05 (1) Å^3	Sphere, light-green
Z = 3	0.09 mm (radius)
F(000) = 706

Data collection

Oxford Diffraction CCD diffractometer	8053 independent reflections
Radiation source: X-ray tube	3210 reflections with I > 3σ(I)
Graphite monochromator	Rint = 0.053
Detector resolution: 16.0628 pixels mm^-1	θmax = 74.1°, θmin = 4.3°
ω scans	h = −24→22
Absorption correction: for a sphere Jana2006	k = −22→24
Tmin = 0.192, Tmax = 0.281	l = −19→20
54572 measured reflections

Refinement

Refinement on F	Weighting scheme based on measured s.u.'s w = 1/(σ^2(F) + 0.000001F^2)
R[F^2 > 2σ(F^2)] = 0.020	(Δ/σ)max = 0.040
wR(F^2) = 0.016	Δρmax = 0.44 e Å^−3
S = 0.70	Δρmin = −0.77 e Å^−3
8053 reflections	Extinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)
97 parameters	Extinction coefficient: 366 (15)
0 restraints	Absolute structure: 3632 of Friedel pairs used in the refinement
5 constraints	Absolute structure parameter: 0.5096 (14)

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Y1	−0.33378 (3)	−0.33378 (3)	0	0.00876 (5)	0.9461 (6)
Bi1	−0.33378 (3)	−0.33378 (3)	0	0.00876 (5)	0.0539 (6)
Fe1	0.11597 (3)	0.11597 (3)	0	0.00581 (6)
Fe2	−0.21329 (3)	−0.54902 (3)	0.341404 (17)	0.00594 (5)
O1	0	−0.07723 (17)	0.166667	0.0126 (4)
O2	−0.58390 (13)	−0.27090 (12)	0.13856 (11)	0.0124 (3)
O3	−0.12077 (15)	−0.30496 (14)	−0.17855 (13)	0.0093 (3)
O4	−0.14735 (15)	−0.36137 (14)	0.18353 (14)	0.0094 (3)
O5	0.47619 (13)	0.14517 (13)	−0.16043 (17)	0.0080 (3)
O6	0.18827 (19)	0	−0.166667	0.0085 (4)
O7	−0.52254 (15)	−0.53718 (15)	−0.18363 (13)	0.0097 (3)
B1	0.3337 (4)	0	−0.166667	0.0056 (5)
B2	−0.4476 (2)	−0.1209 (2)	0.1564 (2)	0.0068 (4)
B3	0	−0.2203 (3)	0.166667	0.0082 (6)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Y1	0.00900 (5)	0.00900 (5)	0.00835 (4)	0.00455 (8)	−0.00031 (3)	0.00031 (3)
Bi1	0.00900 (5)	0.00900 (5)	0.00835 (4)	0.00455 (8)	−0.00031 (3)	0.00031 (3)
Fe1	0.00560 (7)	0.00560 (7)	0.00646 (5)	0.00298 (10)	0.00003 (4)	−0.00003 (4)
Fe2	0.00551 (6)	0.00532 (6)	0.00690 (4)	0.00264 (5)	−0.00001 (4)	0.00024 (4)
O1	0.0153 (7)	0.0075 (4)	0.0174 (5)	0.0077 (4)	0.0081 (5)	0.0041 (2)
O2	0.0068 (3)	0.0072 (3)	0.0182 (4)	−0.0003 (3)	−0.0047 (3)	0.0051 (2)
O3	0.0117 (5)	0.0047 (3)	0.0109 (3)	0.0038 (3)	0.0021 (3)	0.0016 (3)
O4	0.0089 (5)	0.0085 (4)	0.0098 (3)	0.0037 (4)	0.0001 (3)	0.0017 (3)
O5	0.0052 (4)	0.0051 (4)	0.0109 (3)	0.0004 (2)	−0.0003 (3)	0.0018 (3)
O6	0.0081 (5)	0.0086 (7)	0.0090 (5)	0.0043 (3)	−0.0016 (2)	−0.0032 (4)
O7	0.0072 (4)	0.0123 (4)	0.0109 (3)	0.0060 (3)	−0.0007 (3)	−0.0021 (3)
B1	0.0050 (5)	0.0041 (8)	0.0075 (3)	0.0020 (4)	0.0004 (4)	0.0008 (7)
B2	0.0052 (5)	0.0060 (5)	0.0083 (5)	0.0020 (4)	0.0009 (3)	0.0007 (3)
B3	0.0097 (11)	0.0079 (7)	0.0076 (7)	0.0048 (5)	−0.0003 (7)	−0.0002 (3)

Geometric parameters (Å, º)

Y1—Bi1	0	Fe1—O3^iv	1.9653 (12)
Y1—O3	2.3361 (14)	Fe1—O6	2.0107 (11)
Y1—O3^i	2.3361 (14)	Fe1—O6^iii	2.0107 (11)
Y1—O4	2.3695 (15)	Fe2—O2^v	2.0512 (9)
Y1—O4^i	2.3695 (15)	Fe2—O2^vi	2.0370 (10)
Y1—O7	2.3303 (10)	Fe2—O4	1.9726 (12)
Y1—O7^i	2.3303 (10)	Fe2—O5^vii	2.0225 (17)
Bi1—O3	2.3361 (14)	Fe2—O5^viii	2.0174 (17)
Bi1—O3^i	2.3361 (14)	Fe2—O7^ix	1.9753 (17)
Bi1—O4	2.3695 (15)	O1—B3	1.363 (3)
Bi1—O4^i	2.3695 (15)	O2—B2	1.3751 (16)
Bi1—O7	2.3303 (10)	O3—B2^i	1.368 (3)
Bi1—O7^i	2.3303 (10)	O4—B3	1.3805 (16)
Fe1—O1	2.0400 (10)	O5—B1	1.371 (2)
Fe1—O1^ii	2.0400 (10)	O6—B1	1.385 (4)
Fe1—O3^iii	1.9653 (12)	O7—B2^x	1.370 (3)
Bi1—Y1—O3	0	O6—Fe1—O6^iii	168.12 (4)
Bi1—Y1—O3^i	0	O2^v—Fe2—O2^vi	86.65 (5)
Bi1—Y1—O4	0	O2^v—Fe2—O4	168.12 (7)
Bi1—Y1—O4^i	0	O2^v—Fe2—O5^vii	96.08 (6)
Bi1—Y1—O7	0	O2^v—Fe2—O5^viii	76.00 (6)
Bi1—Y1—O7^i	0	O2^v—Fe2—O7^ix	83.04 (5)
O3—Y1—O3^i	120.91 (4)	O2^vi—Fe2—O4	91.44 (5)
O3—Y1—O4	72.31 (4)	O2^vi—Fe2—O5^vii	76.20 (5)
O3—Y1—O4^i	89.37 (5)	O2^vi—Fe2—O5^viii	92.69 (6)
O3—Y1—O7	91.00 (4)	O2^vi—Fe2—O7^ix	162.46 (7)
O3—Y1—O7^i	140.63 (6)	O4—Fe2—O5^vii	94.84 (6)
O3^i—Y1—O4	89.37 (5)	O4—Fe2—O5^viii	92.40 (6)
O3^i—Y1—O4^i	72.31 (4)	O4—Fe2—O7^ix	101.48 (5)
O3^i—Y1—O7	140.63 (6)	O5^vii—Fe2—O5^viii	166.87 (4)
O3^i—Y1—O7^i	91.00 (4)	O5^vii—Fe2—O7^ix	90.78 (6)
O4—Y1—O4^i	142.76 (4)	O5^viii—Fe2—O7^ix	98.51 (6)
O4—Y1—O7	124.48 (5)	Fe1—O1—Fe1^iii	101.69 (7)
O4—Y1—O7^i	86.89 (4)	Fe1—O1—B3	129.15 (4)
O4^i—Y1—O7	86.89 (4)	Fe1^iii—O1—B3	129.15 (4)
O4^i—Y1—O7^i	124.48 (5)	Fe2^xi—O2—Fe2^xii	102.71 (4)
O7—Y1—O7^i	73.44 (4)	Fe2^xi—O2—B2	124.43 (9)
Y1—Bi1—O3	0	Fe2^xii—O2—B2	128.91 (11)
Y1—Bi1—O3^i	0	Y1—O3—Bi1	0.0 (5)
Y1—Bi1—O4	0	Y1—O3—Fe1^ii	121.86 (8)
Y1—Bi1—O4^i	0	Y1—O3—B2^i	104.07 (9)
Y1—Bi1—O7	0	Bi1—O3—Fe1^ii	121.86 (8)
Y1—Bi1—O7^i	0	Bi1—O3—B2^i	104.07 (9)
O3—Bi1—O3^i	120.91 (4)	Fe1^ii—O3—B2^i	133.78 (11)
O3—Bi1—O4	72.31 (4)	Y1—O4—Bi1	0.0 (5)
O3—Bi1—O4^i	89.37 (5)	Y1—O4—Fe2	122.54 (5)
O3—Bi1—O7	91.00 (4)	Y1—O4—B3	106.96 (10)
O3—Bi1—O7^i	140.63 (6)	Bi1—O4—Fe2	122.54 (5)
O3^i—Bi1—O4	89.37 (5)	Bi1—O4—B3	106.96 (10)
O3^i—Bi1—O4^i	72.31 (4)	Fe2—O4—B3	130.24 (11)
O3^i—Bi1—O7	140.63 (6)	Fe2^xiii—O5—Fe2^xiv	104.44 (4)
O3^i—Bi1—O7^i	91.00 (4)	Fe2^xiii—O5—B1	127.44 (11)
O4—Bi1—O4^i	142.76 (4)	Fe2^xiv—O5—B1	128.08 (12)
O4—Bi1—O7	124.48 (5)	Fe1—O6—Fe1^ii	103.77 (8)
O4—Bi1—O7^i	86.89 (4)	Fe1—O6—B1	128.12 (4)
O4^i—Bi1—O7	86.89 (4)	Fe1^ii—O6—B1	128.12 (4)
O4^i—Bi1—O7^i	124.48 (5)	Y1—O7—Bi1	0.0 (5)
O7—Bi1—O7^i	73.44 (4)	Y1—O7—Fe2^xv	118.24 (7)
O1—Fe1—O1^ii	87.584 (9)	Y1—O7—B2^x	113.47 (11)
O1—Fe1—O3^iii	85.64 (4)	Bi1—O7—Fe2^xv	118.24 (7)
O1—Fe1—O3^iv	167.41 (7)	Bi1—O7—B2^x	113.47 (11)
O1—Fe1—O6	94.07 (4)	Fe2^xv—O7—B2^x	128.29 (9)
O1—Fe1—O6^iii	77.27 (5)	O5—B1—O5^iv	121.9 (3)
O1^ii—Fe1—O3^iii	167.41 (7)	O5—B1—O6	119.06 (15)
O1^ii—Fe1—O3^iv	85.64 (4)	O5^iv—B1—O6	119.06 (15)
O1^ii—Fe1—O6	77.27 (5)	O2—B2—O3^i	115.73 (17)
O1^ii—Fe1—O6^iii	94.07 (4)	O2—B2—O7^xvi	119.06 (17)
O3^iii—Fe1—O3^iv	102.88 (6)	O3^i—B2—O7^xvi	125.22 (12)
O3^iii—Fe1—O6	92.63 (7)	O1—B3—O4	117.70 (12)
O3^iii—Fe1—O6^iii	94.77 (5)	O1—B3—O4^xvii	117.70 (12)
O3^iv—Fe1—O6	94.77 (5)	O4—B3—O4^xvii	124.6 (2)
O3^iv—Fe1—O6^iii	92.63 (7)

Symmetry codes: (i) y, x, −z; (ii) −x+y, −x, z−1/3; (iii) −y, x−y, z+1/3; (iv) x−y, −y, −z−1/3; (v) x−y, −y−1, −z+2/3; (vi) −x−1, −x+y−1, −z+1/3; (vii) −y, x−y−1, z+1/3; (viii) −x+y, −x, z+2/3; (ix) −x+y, −x−1, z+2/3; (x) −x+y−1, −x−1, z−1/3; (xi) x−y−1, −y−1, −z+2/3; (xii) −x−1, −x+y, −z+1/3; (xiii) −y, x−y, z−2/3; (xiv) −x+y+1, −x, z−1/3; (xv) −y−1, x−y−1, z−2/3; (xvi) −y−1, x−y, z+1/3; (xvii) −x, −x+y, −z+1/3.

(IV)

Crystal data

B4Bi0.05Fe3O12Y0.95	Dx = 4.181 Mg m^−3
Mr = 497.7	Mo Kα radiation, λ = 0.71073 Å
Trigonal, P3121	Cell parameters from 11179 reflections
Hall symbol: P 31 2"	θ = 5.6–73.5°
a = 9.5194 (1) Å	µ = 13.49 mm^−1
c = 7.5552 (1) Å	T = 360 K
V = 592.92 (1) Å^3	Sphere, light-green
Z = 3	0.09 mm (radius)
F(000) = 706

Data collection

Oxford Diffraction CCD diffractometer	8140 independent reflections
Radiation source: X-ray tube	3080 reflections with I > 3σ(I)
Graphite monochromator	Rint = 0.055
Detector resolution: 16.0628 pixels mm^-1	θmax = 74.4°, θmin = 4.3°
ω scans	h = −24→22
Absorption correction: for a sphere Jana2006	k = −22→24
Tmin = 0.191, Tmax = 0.281	l = −19→20
61236 measured reflections

Refinement

Refinement on F	Weighting scheme based on measured s.u.'s w = 1/(σ^2(F) + 0.000001F^2)
R[F^2 > 2σ(F^2)] = 0.018	(Δ/σ)max = 0.043
wR(F^2) = 0.015	Δρmax = 0.34 e Å^−3
S = 0.67	Δρmin = −0.74 e Å^−3
8140 reflections	Extinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)
97 parameters	Extinction coefficient: 435 (14)
0 restraints	Absolute structure: 3695 of Friedel pairs used in the refinement
5 constraints	Absolute structure parameter: 0.5073 (13)

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Y1	−0.33370 (3)	−0.33370 (3)	0	0.00868 (5)	0.9500 (6)
Bi1	−0.33370 (3)	−0.33370 (3)	0	0.00868 (5)	0.0500 (6)
Fe1	0.11610 (3)	0.11610 (3)	0	0.00581 (7)
Fe2	−0.21357 (3)	−0.54906 (3)	0.340715 (18)	0.00600 (5)
O1	0	−0.07702 (17)	0.166667	0.0128 (4)
O2	−0.58498 (13)	−0.27020 (12)	0.14086 (12)	0.0130 (3)
O3	−0.12100 (15)	−0.30520 (15)	−0.17866 (13)	0.0096 (3)
O4	−0.14739 (15)	−0.36118 (14)	0.18327 (14)	0.0089 (3)
O5	0.47613 (14)	0.14497 (14)	−0.16114 (19)	0.0085 (3)
O6	0.18823 (18)	0	−0.166667	0.0077 (4)
O7	−0.52255 (15)	−0.53795 (16)	−0.18316 (13)	0.0097 (3)
B1	0.3326 (4)	0	−0.166667	0.0060 (5)
B2	−0.4476 (2)	−0.1204 (2)	0.1574 (2)	0.0078 (4)
B3	0	−0.2202 (3)	0.166667	0.0067 (6)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Y1	0.00897 (5)	0.00897 (5)	0.00826 (4)	0.00461 (9)	−0.00028 (3)	0.00028 (3)
Bi1	0.00897 (5)	0.00897 (5)	0.00826 (4)	0.00461 (9)	−0.00028 (3)	0.00028 (3)
Fe1	0.00559 (7)	0.00559 (7)	0.00641 (5)	0.00293 (10)	−0.00001 (4)	0.00001 (4)
Fe2	0.00559 (6)	0.00532 (6)	0.00703 (4)	0.00268 (6)	0.00006 (5)	0.00022 (4)
O1	0.0158 (7)	0.0076 (4)	0.0178 (5)	0.0079 (4)	0.0094 (5)	0.0047 (2)
O2	0.0073 (3)	0.0077 (3)	0.0186 (4)	−0.0002 (3)	−0.0047 (3)	0.0052 (2)
O3	0.0117 (5)	0.0061 (4)	0.0106 (3)	0.0042 (4)	0.0019 (3)	0.0020 (3)
O4	0.0079 (5)	0.0070 (4)	0.0097 (3)	0.0021 (3)	−0.0007 (3)	0.0013 (3)
O5	0.0057 (4)	0.0063 (4)	0.0109 (3)	0.0011 (3)	−0.0013 (3)	0.0014 (3)
O6	0.0059 (5)	0.0085 (7)	0.0095 (5)	0.0042 (3)	−0.0011 (2)	−0.0023 (5)
O7	0.0071 (4)	0.0119 (4)	0.0113 (3)	0.0056 (3)	−0.0005 (3)	−0.0022 (3)
B1	0.0048 (4)	0.0074 (9)	0.0068 (3)	0.0037 (5)	0.0000 (4)	0.0000 (8)
B2	0.0062 (5)	0.0070 (5)	0.0079 (5)	0.0015 (4)	−0.0001 (3)	0.0011 (3)
B3	0.0045 (8)	0.0061 (6)	0.0088 (7)	0.0023 (4)	−0.0001 (6)	−0.0001 (3)

Geometric parameters (Å, º)

Y1—Bi1	0	Fe1—O3^iv	1.9645 (13)
Y1—O3	2.3337 (14)	Fe1—O6	2.0093 (11)
Y1—O3^i	2.3337 (14)	Fe1—O6^iii	2.0093 (11)
Y1—O4	2.3654 (15)	Fe2—O2^v	2.0460 (9)
Y1—O4^i	2.3654 (15)	Fe2—O2^vi	2.0314 (10)
Y1—O7	2.3306 (10)	Fe2—O4	1.9708 (12)
Y1—O7^i	2.3306 (10)	Fe2—O5^vii	2.0229 (18)
Bi1—O3	2.3337 (14)	Fe2—O5^viii	2.0157 (18)
Bi1—O3^i	2.3337 (14)	Fe2—O7^ix	1.9752 (18)
Bi1—O4	2.3654 (15)	O1—B3	1.363 (3)
Bi1—O4^i	2.3654 (15)	O2—B2	1.3760 (17)
Bi1—O7	2.3306 (10)	O3—B2^i	1.368 (3)
Bi1—O7^i	2.3306 (10)	O4—B3	1.3793 (16)
Fe1—O1	2.0384 (11)	O5—B1	1.374 (2)
Fe1—O1^ii	2.0384 (11)	O6—B1	1.374 (4)
Fe1—O3^iii	1.9645 (13)	O7—B2^x	1.368 (3)
Bi1—Y1—O3	0	O6—Fe1—O6^iii	168.04 (4)
Bi1—Y1—O3^i	0	O2^v—Fe2—O2^vi	86.73 (5)
Bi1—Y1—O4	0	O2^v—Fe2—O4	167.99 (7)
Bi1—Y1—O4^i	0	O2^v—Fe2—O5^vii	96.04 (6)
Bi1—Y1—O7	0	O2^v—Fe2—O5^viii	76.01 (6)
Bi1—Y1—O7^i	0	O2^v—Fe2—O7^ix	83.33 (5)
O3—Y1—O3^i	121.06 (4)	O2^vi—Fe2—O4	91.01 (5)
O3—Y1—O4	72.33 (4)	O2^vi—Fe2—O5^vii	76.18 (6)
O3—Y1—O4^i	89.37 (5)	O2^vi—Fe2—O5^viii	92.91 (6)
O3—Y1—O7	90.92 (4)	O2^vi—Fe2—O7^ix	162.83 (7)
O3—Y1—O7^i	140.70 (6)	O4—Fe2—O5^vii	94.87 (6)
O3^i—Y1—O4	89.37 (5)	O4—Fe2—O5^viii	92.34 (6)
O3^i—Y1—O4^i	72.33 (4)	O4—Fe2—O7^ix	101.52 (5)
O3^i—Y1—O7	140.70 (6)	O5^vii—Fe2—O5^viii	167.00 (5)
O3^i—Y1—O7^i	90.92 (4)	O5^vii—Fe2—O7^ix	90.95 (7)
O4—Y1—O4^i	142.72 (4)	O5^viii—Fe2—O7^ix	98.21 (7)
O4—Y1—O7	124.30 (5)	Fe1—O1—Fe1^iii	101.78 (7)
O4—Y1—O7^i	87.11 (5)	Fe1—O1—B3	129.11 (4)
O4^i—Y1—O7	87.11 (5)	Fe1^iii—O1—B3	129.11 (4)
O4^i—Y1—O7^i	124.30 (5)	Fe2^xi—O2—Fe2^xii	102.93 (4)
O7—Y1—O7^i	73.20 (4)	Fe2^xi—O2—B2	124.73 (10)
Y1—Bi1—O3	0	Fe2^xii—O2—B2	129.01 (12)
Y1—Bi1—O3^i	0	Y1—O3—Bi1	0.0 (5)
Y1—Bi1—O4	0	Y1—O3—Fe1^ii	121.85 (8)
Y1—Bi1—O4^i	0	Y1—O3—B2^i	104.47 (9)
Y1—Bi1—O7	0	Bi1—O3—Fe1^ii	121.85 (8)
Y1—Bi1—O7^i	0	Bi1—O3—B2^i	104.47 (9)
O3—Bi1—O3^i	121.06 (4)	Fe1^ii—O3—B2^i	133.40 (12)
O3—Bi1—O4	72.33 (4)	Y1—O4—Bi1	0.0 (5)
O3—Bi1—O4^i	89.37 (5)	Y1—O4—Fe2	122.45 (5)
O3—Bi1—O7	90.92 (4)	Y1—O4—B3	107.06 (10)
O3—Bi1—O7^i	140.70 (6)	Bi1—O4—Fe2	122.45 (5)
O3^i—Bi1—O4	89.37 (5)	Bi1—O4—B3	107.06 (10)
O3^i—Bi1—O4^i	72.33 (4)	Fe2—O4—B3	130.24 (11)
O3^i—Bi1—O7	140.70 (6)	Fe2^xiii—O5—Fe2^xiv	104.33 (4)
O3^i—Bi1—O7^i	90.92 (4)	Fe2^xiii—O5—B1	127.39 (12)
O4—Bi1—O4^i	142.72 (4)	Fe2^xiv—O5—B1	128.26 (12)
O4—Bi1—O7	124.30 (5)	Fe1—O6—Fe1^ii	103.84 (8)
O4—Bi1—O7^i	87.11 (5)	Fe1—O6—B1	128.08 (4)
O4^i—Bi1—O7	87.11 (5)	Fe1^ii—O6—B1	128.08 (4)
O4^i—Bi1—O7^i	124.30 (5)	Y1—O7—Bi1	0.0 (5)
O7—Bi1—O7^i	73.20 (4)	Y1—O7—Fe2^xv	118.40 (7)
O1—Fe1—O1^ii	87.551 (10)	Y1—O7—B2^x	113.06 (11)
O1—Fe1—O3^iii	85.66 (4)	Bi1—O7—Fe2^xv	118.40 (7)
O1—Fe1—O3^iv	167.31 (7)	Bi1—O7—B2^x	113.06 (11)
O1—Fe1—O6	94.09 (4)	Fe2^xv—O7—B2^x	128.53 (10)
O1—Fe1—O6^iii	77.19 (5)	O5—B1—O5^iv	121.0 (3)
O1^ii—Fe1—O3^iii	167.31 (7)	O5—B1—O6	119.48 (15)
O1^ii—Fe1—O3^iv	85.66 (4)	O5^iv—B1—O6	119.48 (15)
O1^ii—Fe1—O6	77.19 (5)	O2—B2—O3^i	115.89 (18)
O1^ii—Fe1—O6^iii	94.09 (4)	O2—B2—O7^xvi	118.91 (18)
O3^iii—Fe1—O3^iv	102.91 (6)	O3^i—B2—O7^xvi	125.19 (13)
O3^iii—Fe1—O6	92.61 (7)	O1—B3—O4	117.67 (12)
O3^iii—Fe1—O6^iii	94.83 (5)	O1—B3—O4^xvii	117.67 (12)
O3^iv—Fe1—O6	94.83 (5)	O4—B3—O4^xvii	124.7 (2)
O3^iv—Fe1—O6^iii	92.61 (7)

Symmetry codes: (i) y, x, −z; (ii) −x+y, −x, z−1/3; (iii) −y, x−y, z+1/3; (iv) x−y, −y, −z−1/3; (v) x−y, −y−1, −z+2/3; (vi) −x−1, −x+y−1, −z+1/3; (vii) −y, x−y−1, z+1/3; (viii) −x+y, −x, z+2/3; (ix) −x+y, −x−1, z+2/3; (x) −x+y−1, −x−1, z−1/3; (xi) x−y−1, −y−1, −z+2/3; (xii) −x−1, −x+y, −z+1/3; (xiii) −y, x−y, z−2/3; (xiv) −x+y+1, −x, z−1/3; (xv) −y−1, x−y−1, z−2/3; (xvi) −y−1, x−y, z+1/3; (xvii) −x, −x+y, −z+1/3.

(V)

Crystal data

B4Bi0.05Fe3O12Y0.95	Dx = 4.172 Mg m^−3
Mr = 497.7	Mo Kα radiation, λ = 0.71073 Å
Trigonal, P3121	Cell parameters from 11133 reflections
Hall symbol: P 31 2"	θ = 5.6–73.1°
a = 9.5259 (1) Å	µ = 13.46 mm^−1
c = 7.5624 (1) Å	T = 365 K
V = 594.30 (1) Å^3	Sphere, light-green
Z = 3	0.09 mm (radius)
F(000) = 706

Data collection

Oxford Diffraction CCD diffractometer	8038 independent reflections
Radiation source: X-ray tube	2927 reflections with I > 3σ(I)
Graphite monochromator	Rint = 0.048
Detector resolution: 16.0628 pixels mm^-1	θmax = 74.2°, θmin = 4.3°
ω scans	h = −24→22
Absorption correction: for a sphere Jana2006	k = −22→24
Tmin = 0.192, Tmax = 0.281	l = −20→20
53278 measured reflections

Refinement

Refinement on F	Weighting scheme based on measured s.u.'s w = 1/(σ^2(F) + 0.000001F^2)
R[F^2 > 2σ(F^2)] = 0.018	(Δ/σ)max = 0.047
wR(F^2) = 0.015	Δρmax = 0.45 e Å^−3
S = 0.68	Δρmin = −0.59 e Å^−3
8038 reflections	Extinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)
97 parameters	Extinction coefficient: 433 (13)
0 restraints	Absolute structure: 3618 of Friedel pairs used in the refinement
5 constraints	Absolute structure parameter: 0.5085 (13)

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Y1	−0.33359 (3)	−0.33359 (3)	0	0.00891 (5)	0.9501 (6)
Bi1	−0.33359 (3)	−0.33359 (3)	0	0.00891 (5)	0.0499 (6)
Fe1	0.11604 (4)	0.11604 (4)	0	0.00585 (7)
Fe2	−0.21355 (3)	−0.54914 (3)	0.34025 (2)	0.00604 (5)
O1	0	−0.07680 (18)	0.166667	0.0132 (5)
O2	−0.58496 (14)	−0.26910 (13)	0.14251 (13)	0.0131 (3)
O3	−0.12086 (16)	−0.30530 (15)	−0.17888 (14)	0.0095 (4)
O4	−0.14716 (16)	−0.36028 (15)	0.18318 (15)	0.0092 (4)
O5	0.47697 (14)	0.14511 (15)	−0.1619 (2)	0.0089 (3)
O6	0.1891 (2)	0	−0.166667	0.0079 (4)
O7	−0.52225 (17)	−0.53846 (17)	−0.18315 (15)	0.0106 (4)
B1	0.3345 (4)	0	−0.166667	0.0060 (5)
B2	−0.4473 (2)	−0.1198 (2)	0.1576 (2)	0.0059 (4)
B3	0	−0.2198 (3)	0.166667	0.0109 (8)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Y1	0.00932 (5)	0.00932 (5)	0.00842 (4)	0.00490 (9)	−0.00031 (3)	0.00031 (3)
Bi1	0.00932 (5)	0.00932 (5)	0.00842 (4)	0.00490 (9)	−0.00031 (3)	0.00031 (3)
Fe1	0.00556 (7)	0.00556 (7)	0.00657 (6)	0.00289 (10)	0.00014 (5)	−0.00014 (5)
Fe2	0.00557 (7)	0.00545 (6)	0.00704 (4)	0.00270 (6)	−0.00005 (5)	0.00032 (5)
O1	0.0175 (8)	0.0074 (4)	0.0179 (5)	0.0088 (4)	0.0086 (5)	0.0043 (2)
O2	0.0077 (3)	0.0071 (3)	0.0197 (4)	0.0002 (3)	−0.0052 (3)	0.0053 (2)
O3	0.0126 (5)	0.0056 (4)	0.0109 (4)	0.0049 (4)	0.0023 (3)	0.0024 (3)
O4	0.0081 (5)	0.0087 (4)	0.0100 (4)	0.0036 (4)	−0.0004 (3)	0.0016 (3)
O5	0.0049 (4)	0.0064 (4)	0.0110 (4)	−0.0004 (3)	−0.0003 (3)	0.0024 (3)
O6	0.0080 (5)	0.0048 (6)	0.0099 (6)	0.0024 (3)	−0.0015 (2)	−0.0031 (4)
O7	0.0086 (4)	0.0132 (5)	0.0117 (4)	0.0067 (4)	−0.0009 (3)	−0.0024 (3)
B1	0.0071 (5)	0.0018 (7)	0.0074 (3)	0.0009 (4)	0.0016 (3)	0.0032 (7)
B2	0.0035 (5)	0.0060 (5)	0.0087 (5)	0.0029 (4)	0.0004 (3)	0.0002 (3)
B3	0.0171 (13)	0.0102 (8)	0.0076 (7)	0.0085 (7)	0.0024 (8)	0.0012 (4)

Geometric parameters (Å, º)

Y1—Bi1	0	Fe1—O3^iv	1.9659 (13)
Y1—O3	2.3373 (15)	Fe1—O6	2.0157 (12)
Y1—O3^i	2.3373 (15)	Fe1—O6^iii	2.0157 (12)
Y1—O4	2.3641 (16)	Fe2—O2^v	2.0481 (10)
Y1—O4^i	2.3641 (16)	Fe2—O2^vi	2.0362 (11)
Y1—O7	2.3344 (11)	Fe2—O4	1.9773 (13)
Y1—O7^i	2.3344 (11)	Fe2—O5^vii	2.0196 (19)
Bi1—O3	2.3373 (15)	Fe2—O5^viii	2.0164 (19)
Bi1—O3^i	2.3373 (15)	Fe2—O7^ix	1.9727 (19)
Bi1—O4	2.3641 (16)	O1—B3	1.362 (3)
Bi1—O4^i	2.3641 (16)	O2—B2	1.3751 (16)
Bi1—O7	2.3344 (11)	O3—B2^i	1.368 (3)
Bi1—O7^i	2.3344 (11)	O4—B3	1.3768 (18)
Fe1—O1	2.0382 (11)	O5—B1	1.370 (2)
Fe1—O1^ii	2.0382 (11)	O6—B1	1.386 (4)
Fe1—O3^iii	1.9659 (13)	O7—B2^x	1.369 (3)
Bi1—Y1—O3	0	O6—Fe1—O6^iii	168.33 (4)
Bi1—Y1—O3^i	0	O2^v—Fe2—O2^vi	86.74 (5)
Bi1—Y1—O4	0	O2^v—Fe2—O4	167.86 (7)
Bi1—Y1—O4^i	0	O2^v—Fe2—O5^vii	96.05 (6)
Bi1—Y1—O7	0	O2^v—Fe2—O5^viii	76.02 (6)
Bi1—Y1—O7^i	0	O2^v—Fe2—O7^ix	83.52 (6)
O3—Y1—O3^i	121.17 (4)	O2^vi—Fe2—O4	90.74 (5)
O3—Y1—O4	72.36 (5)	O2^vi—Fe2—O5^vii	76.21 (6)
O3—Y1—O4^i	89.25 (5)	O2^vi—Fe2—O5^viii	92.68 (6)
O3—Y1—O7	90.78 (5)	O2^vi—Fe2—O7^ix	163.20 (8)
O3—Y1—O7^i	140.81 (6)	O4—Fe2—O5^vii	94.87 (7)
O3^i—Y1—O4	89.25 (5)	O4—Fe2—O5^viii	92.27 (6)
O3^i—Y1—O4^i	72.36 (5)	O4—Fe2—O7^ix	101.54 (5)
O3^i—Y1—O7	140.81 (6)	O5^vii—Fe2—O5^viii	166.84 (5)
O3^i—Y1—O7^i	90.78 (5)	O5^vii—Fe2—O7^ix	91.21 (7)
O4—Y1—O4^i	142.45 (4)	O5^viii—Fe2—O7^ix	98.18 (7)
O4—Y1—O7	124.30 (6)	Fe1—O1—Fe1^iii	101.88 (8)
O4—Y1—O7^i	87.33 (5)	Fe1—O1—B3	129.06 (4)
O4^i—Y1—O7	87.33 (5)	Fe1^iii—O1—B3	129.06 (4)
O4^i—Y1—O7^i	124.30 (6)	Fe2^xi—O2—Fe2^xii	102.80 (4)
O7—Y1—O7^i	73.18 (4)	Fe2^xi—O2—B2	125.19 (10)
Y1—Bi1—O3	0	Fe2^xii—O2—B2	129.11 (12)
Y1—Bi1—O3^i	0	Y1—O3—Bi1	0.0 (5)
Y1—Bi1—O4	0	Y1—O3—Fe1^ii	121.74 (9)
Y1—Bi1—O4^i	0	Y1—O3—B2^i	104.66 (9)
Y1—Bi1—O7	0	Bi1—O3—Fe1^ii	121.74 (9)
Y1—Bi1—O7^i	0	Bi1—O3—B2^i	104.66 (9)
O3—Bi1—O3^i	121.17 (4)	Fe1^ii—O3—B2^i	133.34 (12)
O3—Bi1—O4	72.36 (5)	Y1—O4—Bi1	0.0 (5)
O3—Bi1—O4^i	89.25 (5)	Y1—O4—Fe2	122.29 (6)
O3—Bi1—O7	90.78 (5)	Y1—O4—B3	107.27 (11)
O3—Bi1—O7^i	140.81 (6)	Bi1—O4—Fe2	122.29 (6)
O3^i—Bi1—O4	89.25 (5)	Bi1—O4—B3	107.27 (11)
O3^i—Bi1—O4^i	72.36 (5)	Fe2—O4—B3	130.23 (12)
O3^i—Bi1—O7	140.81 (6)	Fe2^xiii—O5—Fe2^xiv	104.53 (4)
O3^i—Bi1—O7^i	90.78 (5)	Fe2^xiii—O5—B1	127.70 (13)
O4—Bi1—O4^i	142.45 (4)	Fe2^xiv—O5—B1	127.75 (13)
O4—Bi1—O7	124.30 (6)	Fe1—O6—Fe1^ii	103.48 (9)
O4—Bi1—O7^i	87.33 (5)	Fe1—O6—B1	128.26 (4)
O4^i—Bi1—O7	87.33 (5)	Fe1^ii—O6—B1	128.26 (4)
O4^i—Bi1—O7^i	124.30 (6)	Y1—O7—Bi1	0.0 (5)
O7—Bi1—O7^i	73.18 (4)	Y1—O7—Fe2^xv	118.61 (8)
O1—Fe1—O1^ii	87.596 (10)	Y1—O7—B2^x	112.82 (11)
O1—Fe1—O3^iii	85.73 (4)	Bi1—O7—Fe2^xv	118.61 (8)
O1—Fe1—O3^iv	167.34 (7)	Bi1—O7—B2^x	112.82 (11)
O1—Fe1—O6	94.17 (4)	Fe2^xv—O7—B2^x	128.56 (10)
O1—Fe1—O6^iii	77.32 (6)	O5—B1—O5^iv	121.9 (3)
O1^ii—Fe1—O3^iii	167.34 (7)	O5—B1—O6	119.07 (16)
O1^ii—Fe1—O3^iv	85.73 (4)	O5^iv—B1—O6	119.07 (16)
O1^ii—Fe1—O6	77.32 (6)	O2—B2—O3^i	115.91 (18)
O1^ii—Fe1—O6^iii	94.17 (4)	O2—B2—O7^xvi	118.77 (17)
O3^iii—Fe1—O3^iv	102.74 (7)	O3^i—B2—O7^xvi	125.33 (13)
O3^iii—Fe1—O6	92.44 (7)	O1—B3—O4	117.57 (13)
O3^iii—Fe1—O6^iii	94.84 (5)	O1—B3—O4^xvii	117.57 (14)
O3^iv—Fe1—O6	94.84 (5)	O4—B3—O4^xvii	124.9 (2)
O3^iv—Fe1—O6^iii	92.44 (7)

Symmetry codes: (i) y, x, −z; (ii) −x+y, −x, z−1/3; (iii) −y, x−y, z+1/3; (iv) x−y, −y, −z−1/3; (v) x−y, −y−1, −z+2/3; (vi) −x−1, −x+y−1, −z+1/3; (vii) −y, x−y−1, z+1/3; (viii) −x+y, −x, z+2/3; (ix) −x+y, −x−1, z+2/3; (x) −x+y−1, −x−1, z−1/3; (xi) x−y−1, −y−1, −z+2/3; (xii) −x−1, −x+y, −z+1/3; (xiii) −y, x−y, z−2/3; (xiv) −x+y+1, −x, z−1/3; (xv) −y−1, x−y−1, z−2/3; (xvi) −y−1, x−y, z+1/3; (xvii) −x, −x+y, −z+1/3.

(VI)

Crystal data

B4Bi0.053Fe3O12Y0.947	Dx = 4.179 Mg m^−3
Mr = 498	Mo Kα radiation, λ = 0.71073 Å
Trigonal, P3121	Cell parameters from 10914 reflections
Hall symbol: P 31 2"	θ = 5.6–73.2°
a = 9.5245 (1) Å	µ = 13.52 mm^−1
c = 7.5570 (1) Å	T = 370 K
V = 593.70 (1) Å^3	Sphere, light-green
Z = 3	0.09 mm (radius)
F(000) = 706

Data collection

Oxford Diffraction CCD diffractometer	8144 independent reflections
Radiation source: X-ray tube	2644 reflections with I > 3σ(I)
Graphite monochromator	Rint = 0.055
Detector resolution: 16.0628 pixels mm^-1	θmax = 74.3°, θmin = 4.3°
ω scans	h = −24→22
Absorption correction: for a sphere Jana2006	k = −22→24
Tmin = 0.191, Tmax = 0.281	l = −19→20
61266 measured reflections

Refinement

Refinement on F	Weighting scheme based on measured s.u.'s w = 1/(σ^2(F) + 0.000001F^2)
R[F^2 > 2σ(F^2)] = 0.017	(Δ/σ)max = 0.048
wR(F^2) = 0.014	Δρmax = 0.33 e Å^−3
S = 0.61	Δρmin = −0.81 e Å^−3
8144 reflections	Extinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)
97 parameters	Extinction coefficient: 395 (13)
0 restraints	Absolute structure: 3696 of Friedel pairs used in the refinement
5 constraints	Absolute structure parameter: 0.5076 (12)

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Y1	−0.33349 (4)	−0.33349 (4)	0	0.00917 (6)	0.9466 (5)
Bi1	−0.33349 (4)	−0.33349 (4)	0	0.00917 (6)	0.0534 (5)
Fe1	0.11638 (4)	0.11638 (4)	0	0.00598 (8)
Fe2	−0.21410 (3)	−0.54914 (3)	0.33866 (2)	0.00621 (6)
O1	0	−0.0764 (2)	0.166667	0.0150 (6)
O2	−0.58716 (17)	−0.26671 (15)	0.14828 (17)	0.0163 (3)
O3	−0.12111 (18)	−0.30599 (17)	−0.17949 (16)	0.0094 (4)
O4	−0.14694 (19)	−0.35997 (17)	0.18259 (17)	0.0098 (4)
O5	0.47692 (16)	0.14502 (16)	−0.1627 (2)	0.0086 (3)
O6	0.1889 (2)	0	−0.166667	0.0078 (5)
O7	−0.52173 (19)	−0.53972 (19)	−0.18261 (16)	0.0102 (4)
B1	0.3332 (4)	0	−0.166667	0.0061 (5)
B2	−0.4477 (2)	−0.1191 (3)	0.1602 (3)	0.0084 (5)
B3	0	−0.2198 (3)	0.166667	0.0064 (6)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Y1	0.00948 (6)	0.00948 (6)	0.00864 (3)	0.00481 (10)	−0.00025 (4)	0.00025 (4)
Bi1	0.00948 (6)	0.00948 (6)	0.00864 (3)	0.00481 (10)	−0.00025 (4)	0.00025 (4)
Fe1	0.00582 (9)	0.00582 (9)	0.00659 (6)	0.00312 (12)	−0.00002 (5)	0.00002 (5)
Fe2	0.00576 (8)	0.00524 (7)	0.00745 (4)	0.00261 (6)	0.00007 (6)	0.00012 (5)
O1	0.0206 (11)	0.0087 (5)	0.0197 (6)	0.0103 (5)	0.0128 (6)	0.0064 (3)
O2	0.0084 (4)	0.0083 (4)	0.0255 (6)	−0.0009 (3)	−0.0066 (4)	0.0078 (3)
O3	0.0122 (6)	0.0044 (4)	0.0118 (4)	0.0043 (4)	0.0026 (4)	0.0022 (3)
O4	0.0093 (6)	0.0089 (5)	0.0100 (4)	0.0035 (4)	−0.0002 (4)	0.0015 (3)
O5	0.0044 (5)	0.0059 (5)	0.0119 (4)	−0.0002 (3)	−0.0013 (3)	0.0023 (3)
O6	0.0075 (6)	0.0069 (7)	0.0089 (6)	0.0035 (4)	−0.0004 (2)	−0.0009 (5)
O7	0.0081 (5)	0.0124 (5)	0.0109 (4)	0.0059 (4)	−0.0006 (3)	−0.0023 (3)
B1	0.0030 (3)	0.0104 (10)	0.0073 (3)	0.0052 (5)	−0.0009 (4)	−0.0018 (8)
B2	0.0071 (7)	0.0069 (6)	0.0085 (6)	0.0014 (5)	0.0000 (4)	0.0019 (4)
B3	0.0026 (8)	0.0057 (8)	0.0098 (9)	0.0013 (4)	−0.0013 (6)	−0.0007 (3)

Geometric parameters (Å, º)

Y1—Bi1	0	Fe1—O3^iv	1.9648 (15)
Y1—O3	2.3389 (17)	Fe1—O6	2.0143 (14)
Y1—O3^i	2.3389 (17)	Fe1—O6^iii	2.0143 (14)
Y1—O4	2.3607 (19)	Fe2—O2^v	2.0422 (12)
Y1—O4^i	2.3607 (19)	Fe2—O2^vi	2.0303 (13)
Y1—O7	2.3356 (13)	Fe2—O4	1.9732 (15)
Y1—O7^i	2.3356 (13)	Fe2—O5^vii	2.018 (2)
Bi1—O3	2.3389 (17)	Fe2—O5^viii	2.016 (2)
Bi1—O3^i	2.3389 (17)	Fe2—O7^ix	1.973 (2)
Bi1—O4	2.3607 (19)	O1—B3	1.366 (4)
Bi1—O4^i	2.3607 (19)	O2—B2	1.372 (2)
Bi1—O7	2.3356 (13)	O3—B2^i	1.367 (3)
Bi1—O7^i	2.3356 (13)	O4—B3	1.3737 (19)
Fe1—O1	2.0373 (13)	O5—B1	1.375 (2)
Fe1—O1^ii	2.0373 (13)	O6—B1	1.375 (4)
Fe1—O3^iii	1.9648 (15)	O7—B2^x	1.371 (4)
Bi1—Y1—O3	0	O6—Fe1—O6^iii	168.10 (5)
Bi1—Y1—O3^i	0	O2^v—Fe2—O2^vi	86.82 (6)
Bi1—Y1—O4	0	O2^v—Fe2—O4	167.65 (9)
Bi1—Y1—O4^i	0	O2^v—Fe2—O5^vii	95.57 (8)
Bi1—Y1—O7	0	O2^v—Fe2—O5^viii	76.06 (7)
Bi1—Y1—O7^i	0	O2^v—Fe2—O7^ix	84.35 (7)
O3—Y1—O3^i	121.53 (5)	O2^vi—Fe2—O4	89.68 (7)
O3—Y1—O4	72.30 (5)	O2^vi—Fe2—O5^vii	76.28 (7)
O3—Y1—O4^i	89.35 (6)	O2^vi—Fe2—O5^viii	93.18 (8)
O3—Y1—O7	90.50 (5)	O2^vi—Fe2—O7^ix	164.04 (9)
O3—Y1—O7^i	140.98 (7)	O4—Fe2—O5^vii	95.09 (8)
O3^i—Y1—O4	89.35 (6)	O4—Fe2—O5^viii	92.33 (7)
O3^i—Y1—O4^i	72.30 (5)	O4—Fe2—O7^ix	101.61 (6)
O3^i—Y1—O7	140.98 (7)	O5^vii—Fe2—O5^viii	167.04 (5)
O3^i—Y1—O7^i	90.50 (5)	O5^vii—Fe2—O7^ix	91.36 (8)
O4—Y1—O4^i	142.32 (4)	O5^viii—Fe2—O7^ix	97.55 (8)
O4—Y1—O7	123.90 (7)	Fe1—O1—Fe1^iii	102.03 (9)
O4—Y1—O7^i	87.80 (6)	Fe1—O1—B3	128.99 (5)
O4^i—Y1—O7	87.80 (6)	Fe1^iii—O1—B3	128.99 (5)
O4^i—Y1—O7^i	123.90 (7)	Fe2^xi—O2—Fe2^xii	103.01 (5)
O7—Y1—O7^i	72.92 (4)	Fe2^xi—O2—B2	125.90 (13)
Y1—Bi1—O3	0	Fe2^xii—O2—B2	129.48 (15)
Y1—Bi1—O3^i	0	Y1—O3—Bi1	0.0 (5)
Y1—Bi1—O4	0	Y1—O3—Fe1^ii	121.57 (9)
Y1—Bi1—O4^i	0	Y1—O3—B2^i	105.42 (11)
Y1—Bi1—O7	0	Bi1—O3—Fe1^ii	121.57 (9)
Y1—Bi1—O7^i	0	Bi1—O3—B2^i	105.42 (11)
O3—Bi1—O3^i	121.53 (5)	Fe1^ii—O3—B2^i	132.76 (14)
O3—Bi1—O4	72.30 (5)	Y1—O4—Bi1	0.0 (5)
O3—Bi1—O4^i	89.35 (6)	Y1—O4—Fe2	121.95 (7)
O3—Bi1—O7	90.50 (5)	Y1—O4—B3	107.49 (12)
O3—Bi1—O7^i	140.98 (7)	Bi1—O4—Fe2	121.95 (7)
O3^i—Bi1—O4	89.35 (6)	Bi1—O4—B3	107.49 (12)
O3^i—Bi1—O4^i	72.30 (5)	Fe2—O4—B3	130.34 (14)
O3^i—Bi1—O7	140.98 (7)	Fe2^xiii—O5—Fe2^xiv	104.38 (5)
O3^i—Bi1—O7^i	90.50 (5)	Fe2^xiii—O5—B1	127.54 (14)
O4—Bi1—O4^i	142.32 (4)	Fe2^xiv—O5—B1	128.06 (14)
O4—Bi1—O7	123.90 (7)	Fe1—O6—Fe1^ii	103.66 (10)
O4—Bi1—O7^i	87.80 (6)	Fe1—O6—B1	128.17 (5)
O4^i—Bi1—O7	87.80 (6)	Fe1^ii—O6—B1	128.17 (5)
O4^i—Bi1—O7^i	123.90 (7)	Y1—O7—Bi1	0.0 (5)
O7—Bi1—O7^i	72.92 (4)	Y1—O7—Fe2^xv	119.13 (9)
O1—Fe1—O1^ii	87.459 (12)	Y1—O7—B2^x	111.71 (13)
O1—Fe1—O3^iii	85.93 (5)	Bi1—O7—Fe2^xv	119.13 (9)
O1—Fe1—O3^iv	167.19 (8)	Bi1—O7—B2^x	111.71 (13)
O1—Fe1—O6	94.15 (5)	Fe2^xv—O7—B2^x	129.14 (12)
O1—Fe1—O6^iii	77.16 (6)	O5—B1—O5^iv	120.9 (3)
O1^ii—Fe1—O3^iii	167.19 (8)	O5—B1—O6	119.54 (15)
O1^ii—Fe1—O3^iv	85.93 (5)	O5^iv—B1—O6	119.54 (15)
O1^ii—Fe1—O6	77.16 (6)	O2—B2—O3^i	116.7 (2)
O1^ii—Fe1—O6^iii	94.15 (5)	O2—B2—O7^xvi	118.1 (2)
O3^iii—Fe1—O3^iv	102.54 (8)	O3^i—B2—O7^xvi	125.15 (15)
O3^iii—Fe1—O6	92.38 (8)	O1—B3—O4	117.55 (15)
O3^iii—Fe1—O6^iii	95.06 (6)	O1—B3—O4^xvii	117.55 (15)
O3^iv—Fe1—O6	95.06 (6)	O4—B3—O4^xvii	124.9 (3)
O3^iv—Fe1—O6^iii	92.38 (8)

Symmetry codes: (i) y, x, −z; (ii) −x+y, −x, z−1/3; (iii) −y, x−y, z+1/3; (iv) x−y, −y, −z−1/3; (v) x−y, −y−1, −z+2/3; (vi) −x−1, −x+y−1, −z+1/3; (vii) −y, x−y−1, z+1/3; (viii) −x+y, −x, z+2/3; (ix) −x+y, −x−1, z+2/3; (x) −x+y−1, −x−1, z−1/3; (xi) x−y−1, −y−1, −z+2/3; (xii) −x−1, −x+y, −z+1/3; (xiii) −y, x−y, z−2/3; (xiv) −x+y+1, −x, z−1/3; (xv) −y−1, x−y−1, z−2/3; (xvi) −y−1, x−y, z+1/3; (xvii) −x, −x+y, −z+1/3.

(VII)

Crystal data

B4Bi0.05Fe3O12Y0.95	Dx = 4.171 Mg m^−3
Mr = 497.7	Mo Kα radiation, λ = 0.71073 Å
Trigonal, R32	Cell parameters from 10855 reflections
Hall symbol: R 3 2"	θ = 5.6–73.8°
a = 9.5272 (1) Å	µ = 13.46 mm^−1
c = 7.5618 (1) Å	T = 375 K
V = 594.41 (1) Å^3	Sphere, light-green
Z = 3	0.09 mm (radius)
F(000) = 706

Data collection

Oxford Diffraction CCD diffractometer	2723 independent reflections
Radiation source: X-ray tube	2418 reflections with I > 3σ(I)
Graphite monochromator	Rint = 0.038
Detector resolution: 16.0628 pixels mm^-1	θmax = 74.1°, θmin = 4.3°
ω scans	h = −24→22
Absorption correction: for a sphere Jana2006	k = −22→24
Tmin = 0.192, Tmax = 0.281	l = −20→20
20360 measured reflections

Refinement

Refinement on F	Weighting scheme based on measured s.u.'s w = 1/(σ^2(F) + 0.000001F^2)
R[F^2 > 2σ(F^2)] = 0.017	(Δ/σ)max = 0.038
wR(F^2) = 0.012	Δρmax = 0.29 e Å^−3
S = 0.99	Δρmin = −0.60 e Å^−3
2723 reflections	Extinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)
37 parameters	Extinction coefficient: 425 (19)
0 restraints	Absolute structure: 1231 of Friedel pairs used in the refinement
2 constraints	Absolute structure parameter: 0.5094 (19)

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Y1	0	0	0	0.00933 (3)	0.9501 (8)
Bi1	0	0	0	0.00933 (3)	0.0499 (8)
Fe1	0.215713 (12)	0.333333	0.333333	0.00650 (2)
O1	0.14428 (6)	0.14428 (6)	0.5	0.00866 (13)
O2	0.40771 (7)	0.40771 (7)	0.5	0.01954 (18)
O3	0.02437 (6)	0.21081 (6)	0.18126 (6)	0.01026 (13)
B1	0	0	0.5	0.0060 (2)
B2	0.55123 (8)	0.55123 (8)	0.5	0.0082 (2)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Y1	0.00962 (4)	0.00962 (4)	0.00874 (5)	0.00481 (2)	0	0
Bi1	0.00962 (4)	0.00962 (4)	0.00874 (5)	0.00481 (2)	0	0
Fe1	0.00580 (3)	0.00581 (3)	0.00791 (3)	0.002904 (17)	0.000105 (14)	0.00021 (3)
O1	0.00626 (13)	0.00626 (13)	0.0112 (2)	0.00140 (15)	−0.00148 (8)	0.00148 (8)
O2	0.00962 (16)	0.00962 (16)	0.0303 (4)	−0.00199 (19)	−0.00954 (14)	0.00954 (14)
O3	0.00817 (14)	0.01255 (17)	0.01116 (15)	0.00601 (13)	−0.00209 (11)	−0.00235 (12)
B1	0.0055 (3)	0.0055 (3)	0.0069 (4)	0.00277 (14)	0	0
B2	0.0067 (2)	0.0067 (2)	0.0103 (2)	0.0026 (3)	−0.00099 (18)	0.00099 (18)

Geometric parameters (Å, º)

Y1—Bi1	0	Bi1—O3^iv	2.3452 (5)
Y1—O3	2.3452 (6)	Bi1—O3^v	2.3452 (7)
Y1—O3^i	2.3452 (5)	Fe1—O1	2.0174 (4)
Y1—O3^ii	2.3452 (7)	Fe1—O1^vi	2.0174 (4)
Y1—O3^iii	2.3452 (6)	Fe1—O2	2.0348 (5)
Y1—O3^iv	2.3452 (5)	Fe1—O2^vi	2.0348 (8)
Y1—O3^v	2.3452 (7)	Fe1—O3	1.9698 (4)
Bi1—O3	2.3452 (6)	Fe1—O3^vii	1.9698 (7)
Bi1—O3^i	2.3452 (5)	O1—B1	1.3746 (4)
Bi1—O3^ii	2.3452 (7)	O2—B2	1.3673 (7)
Bi1—O3^iii	2.3452 (6)	O3—B2^viii	1.3714 (11)
Bi1—Y1—O3	0	O3^ii—Bi1—O3^v	141.560 (15)
Bi1—Y1—O3^i	0	O3^iii—Bi1—O3^iv	89.29 (2)
Bi1—Y1—O3^ii	0	O3^iii—Bi1—O3^v	89.29 (2)
Bi1—Y1—O3^iii	0	O3^iv—Bi1—O3^v	89.29 (2)
Bi1—Y1—O3^iv	0	O1—Fe1—O1^vi	167.48 (3)
Bi1—Y1—O3^v	0	O1—Fe1—O2	76.538 (19)
O3—Y1—O3^i	89.29 (2)	O1—Fe1—O2^vi	94.28 (2)
O3—Y1—O3^ii	89.29 (2)	O1—Fe1—O3	92.092 (18)
O3—Y1—O3^iii	122.930 (15)	O1—Fe1—O3^vii	95.78 (2)
O3—Y1—O3^iv	141.56 (2)	O1^vi—Fe1—O2	94.28 (2)
O3—Y1—O3^v	72.41 (2)	O1^vi—Fe1—O2^vi	76.54 (3)
O3^i—Y1—O3^ii	89.29 (2)	O1^vi—Fe1—O3	95.78 (2)
O3^i—Y1—O3^iii	141.56 (2)	O1^vi—Fe1—O3^vii	92.09 (2)
O3^i—Y1—O3^iv	72.414 (17)	O2—Fe1—O2^vi	87.09 (3)
O3^i—Y1—O3^v	122.93 (2)	O2—Fe1—O3	166.51 (3)
O3^ii—Y1—O3^iii	72.41 (2)	O2—Fe1—O3^vii	86.54 (3)
O3^ii—Y1—O3^iv	122.93 (2)	O2^vi—Fe1—O3	86.54 (3)
O3^ii—Y1—O3^v	141.560 (15)	O2^vi—Fe1—O3^vii	166.51 (2)
O3^iii—Y1—O3^iv	89.29 (2)	O3—Fe1—O3^vii	102.03 (3)
O3^iii—Y1—O3^v	89.29 (2)	Fe1—O1—Fe1^ix	104.086 (19)
O3^iv—Y1—O3^v	89.29 (2)	Fe1—O1—B1	127.96 (3)
Y1—Bi1—O3	0	Fe1^ix—O1—B1	127.96 (3)
Y1—Bi1—O3^i	0	Fe1—O2—Fe1^ix	102.84 (2)
Y1—Bi1—O3^ii	0	Fe1—O2—B2	128.58 (4)
Y1—Bi1—O3^iii	0	Fe1^ix—O2—B2	128.58 (4)
Y1—Bi1—O3^iv	0	Y1—O3—Bi1	0.0 (5)
Y1—Bi1—O3^v	0	Y1—O3—Fe1	120.98 (3)
O3—Bi1—O3^i	89.29 (2)	Y1—O3—B2^viii	108.21 (3)
O3—Bi1—O3^ii	89.29 (2)	Bi1—O3—Fe1	120.98 (3)
O3—Bi1—O3^iii	122.930 (15)	Bi1—O3—B2^viii	108.21 (3)
O3—Bi1—O3^iv	141.56 (2)	Fe1—O3—B2^viii	130.66 (4)
O3—Bi1—O3^v	72.41 (2)	O1—B1—O1^i	120.00 (4)
O3^i—Bi1—O3^ii	89.29 (2)	O1—B1—O1^ii	120.00 (4)
O3^i—Bi1—O3^iii	141.56 (2)	O1^i—B1—O1^ii	120.00 (4)
O3^i—Bi1—O3^iv	72.414 (17)	O2—B2—O3^x	117.45 (7)
O3^i—Bi1—O3^v	122.93 (2)	O2—B2—O3^xi	117.45 (7)
O3^ii—Bi1—O3^iii	72.41 (2)	O3^x—B2—O3^xi	125.10 (5)
O3^ii—Bi1—O3^iv	122.93 (2)

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

(VIII)

Crystal data

B4Bi0.051Fe3O12Y0.949	Dx = 4.176 Mg m^−3
Mr = 497.8	Mo Kα radiation, λ = 0.71073 Å
Trigonal, R32	Cell parameters from 10955 reflections
Hall symbol: R 3 2"	θ = 5.6–73.5°
a = 9.5265 (1) Å	µ = 13.48 mm^−1
c = 7.5561 (1) Å	T = 380 K
V = 593.88 (1) Å^3	Sphere, light-green
Z = 3	0.09 mm (radius)
F(000) = 706

Data collection

Oxford Diffraction CCD diffractometer	2715 independent reflections
Radiation source: X-ray tube	2406 reflections with I > 3σ(I)
Graphite monochromator	Rint = 0.042
Detector resolution: 16.0628 pixels mm^-1	θmax = 74.3°, θmin = 4.3°
ω scans	h = −24→22
Absorption correction: for a sphere Jana2006	k = −22→23
Tmin = 0.191, Tmax = 0.281	l = −19→20
20394 measured reflections

Refinement

Refinement on F	Weighting scheme based on measured s.u.'s w = 1/(σ^2(F) + 0.000001F^2)
R[F^2 > 2σ(F^2)] = 0.017	(Δ/σ)max = 0.034
wR(F^2) = 0.012	Δρmax = 0.30 e Å^−3
S = 0.91	Δρmin = −0.88 e Å^−3
2715 reflections	Extinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)
37 parameters	Extinction coefficient: 420 (20)
0 restraints	Absolute structure: 1228 of Friedel pairs used in the refinement
2 constraints	Absolute structure parameter: 0.5071 (18)

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Y1	0	0	0	0.00947 (3)	0.9491 (9)
Bi1	0	0	0	0.00947 (3)	0.0509 (9)
Fe1	0.215741 (11)	0.333333	0.333333	0.00645 (2)
O1	0.14424 (6)	0.14424 (6)	0.5	0.00873 (12)
O2	0.40782 (7)	0.40782 (7)	0.5	0.01852 (16)
O3	0.02447 (5)	0.21077 (6)	0.18150 (6)	0.01030 (12)
B1	0	0	0.5	0.0060 (2)
B2	0.55137 (8)	0.55137 (8)	0.5	0.0080 (2)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Y1	0.00978 (4)	0.00978 (4)	0.00884 (5)	0.00489 (2)	0	0
Bi1	0.00978 (4)	0.00978 (4)	0.00884 (5)	0.00489 (2)	0	0
Fe1	0.00582 (2)	0.00585 (3)	0.00770 (3)	0.002926 (16)	0.000064 (13)	0.00013 (3)
O1	0.00616 (12)	0.00616 (12)	0.01144 (18)	0.00126 (14)	−0.00147 (7)	0.00147 (7)
O2	0.00927 (15)	0.00927 (15)	0.0287 (3)	−0.00164 (17)	−0.00868 (13)	0.00868 (13)
O3	0.00810 (13)	0.01288 (17)	0.01094 (13)	0.00601 (12)	−0.00220 (10)	−0.00238 (11)
B1	0.0053 (3)	0.0053 (3)	0.0075 (4)	0.00265 (13)	0	0
B2	0.00621 (19)	0.00621 (19)	0.0100 (2)	0.0019 (3)	−0.00061 (16)	0.00061 (16)

Geometric parameters (Å, º)

Y1—Bi1	0	Bi1—O3^iv	2.3449 (4)
Y1—O3	2.3449 (5)	Bi1—O3^v	2.3449 (7)
Y1—O3^i	2.3449 (4)	Fe1—O1	2.0169 (4)
Y1—O3^ii	2.3449 (7)	Fe1—O1^vi	2.0169 (4)
Y1—O3^iii	2.3449 (5)	Fe1—O2	2.0345 (5)
Y1—O3^iv	2.3449 (4)	Fe1—O2^vi	2.0345 (8)
Y1—O3^v	2.3449 (7)	Fe1—O3	1.9678 (4)
Bi1—O3	2.3449 (5)	Fe1—O3^vii	1.9678 (7)
Bi1—O3^i	2.3449 (4)	O1—B1	1.3741 (4)
Bi1—O3^ii	2.3449 (7)	O2—B2	1.3676 (7)
Bi1—O3^iii	2.3449 (5)	O3—B2^viii	1.3720 (10)
Bi1—Y1—O3	0	O3^ii—Bi1—O3^v	141.619 (14)
Bi1—Y1—O3^i	0	O3^iii—Bi1—O3^iv	89.251 (19)
Bi1—Y1—O3^ii	0	O3^iii—Bi1—O3^v	89.251 (19)
Bi1—Y1—O3^iii	0	O3^iv—Bi1—O3^v	89.251 (19)
Bi1—Y1—O3^iv	0	O1—Fe1—O1^vi	167.50 (3)
Bi1—Y1—O3^v	0	O1—Fe1—O2	76.597 (17)
O3—Y1—O3^i	89.251 (19)	O1—Fe1—O2^vi	94.24 (2)
O3—Y1—O3^ii	89.251 (19)	O1—Fe1—O3	92.010 (17)
O3—Y1—O3^iii	122.910 (14)	O1—Fe1—O3^vii	95.85 (2)
O3—Y1—O3^iv	141.62 (2)	O1^vi—Fe1—O2	94.24 (2)
O3—Y1—O3^v	72.478 (19)	O1^vi—Fe1—O2^vi	76.60 (2)
O3^i—Y1—O3^ii	89.251 (19)	O1^vi—Fe1—O3	95.850 (19)
O3^i—Y1—O3^iii	141.62 (2)	O1^vi—Fe1—O3^vii	92.01 (2)
O3^i—Y1—O3^iv	72.478 (16)	O2—Fe1—O2^vi	87.06 (2)
O3^i—Y1—O3^v	122.91 (2)	O2—Fe1—O3	166.49 (3)
O3^ii—Y1—O3^iii	72.478 (19)	O2—Fe1—O3^vii	86.57 (3)
O3^ii—Y1—O3^iv	122.91 (2)	O2^vi—Fe1—O3	86.57 (2)
O3^ii—Y1—O3^v	141.619 (14)	O2^vi—Fe1—O3^vii	166.491 (19)
O3^iii—Y1—O3^iv	89.251 (19)	O3—Fe1—O3^vii	102.01 (3)
O3^iii—Y1—O3^v	89.251 (19)	Fe1—O1—Fe1^ix	104.034 (18)
O3^iv—Y1—O3^v	89.251 (19)	Fe1—O1—B1	127.98 (3)
Y1—Bi1—O3	0	Fe1^ix—O1—B1	127.98 (3)
Y1—Bi1—O3^i	0	Fe1—O2—Fe1^ix	102.77 (2)
Y1—Bi1—O3^ii	0	Fe1—O2—B2	128.61 (4)
Y1—Bi1—O3^iii	0	Fe1^ix—O2—B2	128.61 (4)
Y1—Bi1—O3^iv	0	Y1—O3—Bi1	0.0 (5)
Y1—Bi1—O3^v	0	Y1—O3—Fe1	121.01 (3)
O3—Bi1—O3^i	89.251 (19)	Y1—O3—B2^viii	108.18 (3)
O3—Bi1—O3^ii	89.251 (19)	Bi1—O3—Fe1	121.01 (3)
O3—Bi1—O3^iii	122.910 (14)	Bi1—O3—B2^viii	108.18 (3)
O3—Bi1—O3^iv	141.62 (2)	Fe1—O3—B2^viii	130.67 (4)
O3—Bi1—O3^v	72.478 (19)	O1—B1—O1^i	120.00 (4)
O3^i—Bi1—O3^ii	89.251 (19)	O1—B1—O1^ii	120.00 (4)
O3^i—Bi1—O3^iii	141.62 (2)	O1^i—B1—O1^ii	120.00 (4)
O3^i—Bi1—O3^iv	72.478 (16)	O2—B2—O3^x	117.39 (7)
O3^i—Bi1—O3^v	122.91 (2)	O2—B2—O3^xi	117.39 (7)
O3^ii—Bi1—O3^iii	72.478 (19)	O3^x—B2—O3^xi	125.23 (5)
O3^ii—Bi1—O3^iv	122.91 (2)

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

(IX)

Crystal data

B4Bi0.053Fe3O12Y0.947	Dx = 4.169 Mg m^−3
Mr = 498	Mo Kα radiation, λ = 0.71073 Å
Trigonal, R32	Cell parameters from 10417 reflections
Hall symbol: R 3 2"	θ = 5.6–73.8°
a = 9.5321 (1) Å	µ = 13.49 mm^−1
c = 7.5627 (1) Å	T = 430 K
V = 595.09 (1) Å^3	Sphere, light-green
Z = 3	0.09 mm (radius)
F(000) = 705

Data collection

Oxford Diffraction CCD diffractometer	2724 independent reflections
Radiation source: X-ray tube	2356 reflections with I > 3σ(I)
Graphite monochromator	Rint = 0.041
Detector resolution: 16.0628 pixels mm^-1	θmax = 74.2°, θmin = 4.3°
ω scans	h = −24→22
Absorption correction: for a sphere Jana2006	k = −22→24
Tmin = 0.186, Tmax = 0.276	l = −19→20
20455 measured reflections

Refinement

Refinement on F	Weighting scheme based on measured s.u.'s w = 1/(σ^2(F) + 0.000001F^2)
R[F^2 > 2σ(F^2)] = 0.017	(Δ/σ)max = 0.042
wR(F^2) = 0.014	Δρmax = 0.34 e Å^−3
S = 1.01	Δρmin = −0.58 e Å^−3
2724 reflections	Extinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)
37 parameters	Extinction coefficient: 440 (20)
0 restraints	Absolute structure: 1232 of Friedel pairs used in the refinement
2 constraints	Absolute structure parameter: 0.503 (2)

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Y1	0	0	0	0.01074 (4)	0.9512 (9)
Bi1	0	0	0	0.01074 (4)	0.0488 (9)
Fe1	0.215782 (13)	0.333333	0.333333	0.00717 (2)
O1	0.14419 (7)	0.14419 (7)	0.5	0.00945 (13)
O2	0.40784 (7)	0.40784 (7)	0.5	0.01789 (17)
O3	0.02465 (6)	0.21099 (6)	0.18114 (6)	0.01120 (13)
B1	0	0	0.5	0.0065 (2)
B2	0.55151 (8)	0.55151 (8)	0.5	0.0087 (2)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Y1	0.01111 (4)	0.01111 (4)	0.00999 (6)	0.00556 (2)	0	0
Bi1	0.01111 (4)	0.01111 (4)	0.00999 (6)	0.00556 (2)	0	0
Fe1	0.00655 (3)	0.00664 (4)	0.00836 (3)	0.003320 (18)	−0.000016 (15)	−0.00003 (3)
O1	0.00676 (14)	0.00676 (14)	0.0123 (2)	0.00147 (16)	−0.00153 (8)	0.00153 (8)
O2	0.00960 (17)	0.00960 (17)	0.0265 (3)	−0.00116 (19)	−0.00771 (13)	0.00771 (13)
O3	0.00850 (15)	0.01418 (19)	0.01181 (15)	0.00634 (14)	−0.00221 (11)	−0.00236 (13)
B1	0.0057 (3)	0.0057 (3)	0.0083 (5)	0.00284 (15)	0	0
B2	0.0071 (2)	0.0071 (2)	0.0104 (2)	0.0022 (4)	−0.00036 (18)	0.00036 (18)

Geometric parameters (Å, º)

Y1—Bi1	0	Bi1—O3^iv	2.3461 (5)
Y1—O3	2.3461 (6)	Bi1—O3^v	2.3461 (8)
Y1—O3^i	2.3461 (5)	Fe1—O1	2.0186 (5)
Y1—O3^ii	2.3461 (8)	Fe1—O1^vi	2.0186 (4)
Y1—O3^iii	2.3461 (6)	Fe1—O2	2.0358 (5)
Y1—O3^iv	2.3461 (5)	Fe1—O2^vi	2.0358 (8)
Y1—O3^v	2.3461 (8)	Fe1—O3	1.9696 (5)
Bi1—O3	2.3461 (6)	Fe1—O3^vii	1.9696 (7)
Bi1—O3^i	2.3461 (5)	O1—B1	1.3744 (4)
Bi1—O3^ii	2.3461 (8)	O2—B2	1.3694 (7)
Bi1—O3^iii	2.3461 (6)	O3—B2^viii	1.3725 (11)
Bi1—Y1—O3	0	O3^ii—Bi1—O3^v	141.646 (16)
Bi1—Y1—O3^i	0	O3^iii—Bi1—O3^iv	89.35 (2)
Bi1—Y1—O3^ii	0	O3^iii—Bi1—O3^v	89.35 (2)
Bi1—Y1—O3^iii	0	O3^iv—Bi1—O3^v	89.35 (2)
Bi1—Y1—O3^iv	0	O1—Fe1—O1^vi	167.54 (3)
Bi1—Y1—O3^v	0	O1—Fe1—O2	76.611 (19)
O3—Y1—O3^i	89.35 (2)	O1—Fe1—O2^vi	94.26 (2)
O3—Y1—O3^ii	89.35 (2)	O1—Fe1—O3	92.092 (19)
O3—Y1—O3^iii	122.801 (16)	O1—Fe1—O3^vii	95.74 (2)
O3—Y1—O3^iv	141.65 (3)	O1^vi—Fe1—O2	94.26 (2)
O3—Y1—O3^v	72.36 (2)	O1^vi—Fe1—O2^vi	76.61 (3)
O3^i—Y1—O3^ii	89.35 (2)	O1^vi—Fe1—O3	95.74 (2)
O3^i—Y1—O3^iii	141.65 (3)	O1^vi—Fe1—O3^vii	92.09 (3)
O3^i—Y1—O3^iv	72.359 (18)	O2—Fe1—O2^vi	87.09 (3)
O3^i—Y1—O3^v	122.80 (2)	O2—Fe1—O3	166.56 (3)
O3^ii—Y1—O3^iii	72.36 (2)	O2—Fe1—O3^vii	86.51 (3)
O3^ii—Y1—O3^iv	122.80 (2)	O2^vi—Fe1—O3	86.51 (3)
O3^ii—Y1—O3^v	141.646 (16)	O2^vi—Fe1—O3^vii	166.56 (2)
O3^iii—Y1—O3^iv	89.35 (2)	O3—Fe1—O3^vii	102.05 (3)
O3^iii—Y1—O3^v	89.35 (2)	Fe1—O1—Fe1^ix	104.00 (2)
O3^iv—Y1—O3^v	89.35 (2)	Fe1—O1—B1	128.00 (3)
Y1—Bi1—O3	0	Fe1^ix—O1—B1	128.00 (3)
Y1—Bi1—O3^i	0	Fe1—O2—Fe1^ix	102.77 (2)
Y1—Bi1—O3^ii	0	Fe1—O2—B2	128.61 (4)
Y1—Bi1—O3^iii	0	Fe1^ix—O2—B2	128.61 (4)
Y1—Bi1—O3^iv	0	Y1—O3—Bi1	0.0 (5)
Y1—Bi1—O3^v	0	Y1—O3—Fe1	121.02 (3)
O3—Bi1—O3^i	89.35 (2)	Y1—O3—B2^viii	108.22 (3)
O3—Bi1—O3^ii	89.35 (2)	Bi1—O3—Fe1	121.02 (3)
O3—Bi1—O3^iii	122.801 (16)	Bi1—O3—B2^viii	108.22 (3)
O3—Bi1—O3^iv	141.65 (3)	Fe1—O3—B2^viii	130.61 (4)
O3—Bi1—O3^v	72.36 (2)	O1—B1—O1^i	120.00 (4)
O3^i—Bi1—O3^ii	89.35 (2)	O1—B1—O1^ii	120.00 (4)
O3^i—Bi1—O3^iii	141.65 (3)	O1^i—B1—O1^ii	120.00 (4)
O3^i—Bi1—O3^iv	72.359 (18)	O2—B2—O3^x	117.42 (8)
O3^i—Bi1—O3^v	122.80 (2)	O2—B2—O3^xi	117.42 (8)
O3^ii—Bi1—O3^iii	72.36 (2)	O3^x—B2—O3^xi	125.16 (5)
O3^ii—Bi1—O3^iv	122.80 (2)

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

(X)

Crystal data

B4Bi0.054Fe3O12Y0.946	Dx = 4.156 Mg m^−3
Mr = 498.2	Mo Kα radiation, λ = 0.71073 Å
Trigonal, R32	Cell parameters from 9316 reflections
Hall symbol: R 3 2"	θ = 5.6–73.7°
a = 9.5394 (1) Å	µ = 13.46 mm^−1
c = 7.5765 (1) Å	T = 500 K
V = 597.09 (2) Å^3	Sphere, light-green
Z = 3	0.09 mm (radius)
F(000) = 706

Data collection

Oxford Diffraction CCD diffractometer	2727 independent reflections
Radiation source: X-ray tube	2231 reflections with I > 3σ(I)
Graphite monochromator	Rint = 0.044
Detector resolution: 16.0628 pixels mm^-1	θmax = 74.2°, θmin = 4.3°
ω scans	h = −24→22
Absorption correction: for a sphere Jana2006	k = −25→25
Tmin = 0.193, Tmax = 0.282	l = −20→19
20271 measured reflections

Refinement

Refinement on F	Weighting scheme based on measured s.u.'s w = 1/(σ^2(F) + 0.000001F^2)
R[F^2 > 2σ(F^2)] = 0.019	(Δ/σ)max = 0.043
wR(F^2) = 0.014	Δρmax = 0.45 e Å^−3
S = 0.97	Δρmin = −0.89 e Å^−3
2727 reflections	Extinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)
37 parameters	Extinction coefficient: 390 (20)
0 restraints	Absolute structure: 1236 of Friedel pairs used in the refinement
2 constraints	Absolute structure parameter: 0.509 (2)

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Y1	0	0	0	0.01223 (4)	0.9457 (9)
Bi1	0	0	0	0.01223 (4)	0.0543 (9)
Fe1	0.215770 (14)	0.333333	0.333333	0.00782 (3)
O1	0.14409 (7)	0.14409 (7)	0.5	0.01035 (15)
O2	0.40800 (8)	0.40800 (8)	0.5	0.0194 (2)
O3	0.02456 (7)	0.21096 (7)	0.18123 (7)	0.01246 (15)
B1	0	0	0.5	0.0075 (3)
B2	0.55141 (9)	0.55141 (9)	0.5	0.0093 (2)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Y1	0.01274 (5)	0.01274 (5)	0.01120 (6)	0.00637 (3)	0	0
Bi1	0.01274 (5)	0.01274 (5)	0.01120 (6)	0.00637 (3)	0	0
Fe1	0.00719 (3)	0.00727 (4)	0.00903 (4)	0.00363 (2)	−0.000006 (17)	−0.00001 (3)
O1	0.00726 (16)	0.00726 (16)	0.0135 (2)	0.00135 (18)	−0.00161 (9)	0.00161 (9)
O2	0.01027 (19)	0.01027 (19)	0.0292 (4)	−0.0012 (2)	−0.00838 (15)	0.00838 (15)
O3	0.00921 (17)	0.0154 (2)	0.01366 (17)	0.00683 (16)	−0.00254 (13)	−0.00283 (15)
B1	0.0069 (3)	0.0069 (3)	0.0086 (5)	0.00345 (17)	0	0
B2	0.0076 (2)	0.0076 (2)	0.0109 (3)	0.0025 (4)	−0.0007 (2)	0.0007 (2)

Geometric parameters (Å, º)

Y1—Bi1	0	Bi1—O3^iv	2.3492 (5)
Y1—O3	2.3492 (6)	Bi1—O3^v	2.3492 (8)
Y1—O3^i	2.3492 (5)	Fe1—O1	2.0215 (5)
Y1—O3^ii	2.3492 (8)	Fe1—O1^vi	2.0215 (4)
Y1—O3^iii	2.3492 (6)	Fe1—O2	2.0392 (5)
Y1—O3^iv	2.3492 (5)	Fe1—O2^vi	2.0392 (9)
Y1—O3^v	2.3492 (8)	Fe1—O3	1.9719 (5)
Bi1—O3	2.3492 (6)	Fe1—O3^vii	1.9719 (8)
Bi1—O3^i	2.3492 (5)	O1—B1	1.3746 (5)
Bi1—O3^ii	2.3492 (8)	O2—B2	1.3681 (8)
Bi1—O3^iii	2.3492 (6)	O3—B2^viii	1.3734 (12)
Bi1—Y1—O3	0	O3^ii—Bi1—O3^v	141.634 (17)
Bi1—Y1—O3^i	0	O3^iii—Bi1—O3^iv	89.28 (2)
Bi1—Y1—O3^ii	0	O3^iii—Bi1—O3^v	89.28 (2)
Bi1—Y1—O3^iii	0	O3^iv—Bi1—O3^v	89.28 (2)
Bi1—Y1—O3^iv	0	O1—Fe1—O1^vi	167.57 (4)
Bi1—Y1—O3^v	0	O1—Fe1—O2	76.63 (2)
O3—Y1—O3^i	89.28 (2)	O1—Fe1—O2^vi	94.27 (3)
O3—Y1—O3^ii	89.28 (2)	O1—Fe1—O3	92.10 (2)
O3—Y1—O3^iii	122.866 (17)	O1—Fe1—O3^vii	95.71 (2)
O3—Y1—O3^iv	141.63 (3)	O1^vi—Fe1—O2	94.27 (2)
O3—Y1—O3^v	72.44 (2)	O1^vi—Fe1—O2^vi	76.63 (3)
O3^i—Y1—O3^ii	89.28 (2)	O1^vi—Fe1—O3	95.71 (2)
O3^i—Y1—O3^iii	141.63 (3)	O1^vi—Fe1—O3^vii	92.10 (3)
O3^i—Y1—O3^iv	72.436 (19)	O2—Fe1—O2^vi	87.13 (3)
O3^i—Y1—O3^v	122.87 (3)	O2—Fe1—O3	166.59 (3)
O3^ii—Y1—O3^iii	72.44 (2)	O2—Fe1—O3^vii	86.49 (3)
O3^ii—Y1—O3^iv	122.87 (3)	O2^vi—Fe1—O3	86.49 (3)
O3^ii—Y1—O3^v	141.634 (17)	O2^vi—Fe1—O3^vii	166.59 (2)
O3^iii—Y1—O3^iv	89.28 (2)	O3—Fe1—O3^vii	102.05 (3)
O3^iii—Y1—O3^v	89.28 (2)	Fe1—O1—Fe1^ix	104.01 (2)
O3^iv—Y1—O3^v	89.28 (2)	Fe1—O1—B1	128.00 (3)
Y1—Bi1—O3	0	Fe1^ix—O1—B1	128.00 (3)
Y1—Bi1—O3^i	0	Fe1—O2—Fe1^ix	102.74 (2)
Y1—Bi1—O3^ii	0	Fe1—O2—B2	128.63 (4)
Y1—Bi1—O3^iii	0	Fe1^ix—O2—B2	128.63 (4)
Y1—Bi1—O3^iv	0	Y1—O3—Bi1	0.0 (5)
Y1—Bi1—O3^v	0	Y1—O3—Fe1	121.02 (4)
O3—Bi1—O3^i	89.28 (2)	Y1—O3—B2^viii	108.18 (3)
O3—Bi1—O3^ii	89.28 (2)	Bi1—O3—Fe1	121.02 (4)
O3—Bi1—O3^iii	122.866 (17)	Bi1—O3—B2^viii	108.18 (3)
O3—Bi1—O3^iv	141.63 (3)	Fe1—O3—B2^viii	130.64 (5)
O3—Bi1—O3^v	72.44 (2)	O1—B1—O1^i	120.00 (5)
O3^i—Bi1—O3^ii	89.28 (2)	O1—B1—O1^ii	120.00 (5)
O3^i—Bi1—O3^iii	141.63 (3)	O1^i—B1—O1^ii	120.00 (5)
O3^i—Bi1—O3^iv	72.436 (19)	O2—B2—O3^x	117.44 (8)
O3^i—Bi1—O3^v	122.87 (3)	O2—B2—O3^xi	117.44 (8)
O3^ii—Bi1—O3^iii	72.44 (2)	O3^x—B2—O3^xi	125.12 (5)
O3^ii—Bi1—O3^iv	122.87 (3)

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

(XI)

Crystal data

B4Bi0.05Fe3O12Y0.95	Dx = 4.196 Mg m^−3
Mr = 497.7	Synchrotron radiation, λ = 0.6742 Å
Trigonal, P3121	Cell parameters from 4657 reflections
Hall symbol: P 31 2"	θ = 2.4–32.0°
a = 9.5131 (1) Å	µ = 11.67 mm^−1
c = 7.5396 (1) Å	T = 90 K
V = 590.91 (1) Å^3	Sphere, light-green
Z = 3	0.09 mm (radius)
F(000) = 706

Data collection

Multipurpose diffractometer PILATUS@SNBL	1494 reflections with I > 3σ(I)
Double-crystal Si(111) monochromator	Rint = 0.042
φ scans	θmax = 32°, θmin = 2.4°
Absorption correction: for a sphere Jana2006	h = −12→12
Tmin = 0.246, Tmax = 0.269	k = −14→14
5121 measured reflections	l = −11→11
1505 independent reflections

Refinement

Refinement on F	Weighting scheme based on measured s.u.'s w = 1/(σ^2(F) + 0.000225F^2)
R[F^2 > 2σ(F^2)] = 0.022	(Δ/σ)max = 0.048
wR(F^2) = 0.030	Δρmax = 0.41 e Å^−3
S = 1.32	Δρmin = −0.40 e Å^−3
1505 reflections	Extinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)
97 parameters	Extinction coefficient: 420 (160)
0 restraints	Absolute structure: 646 of Friedel pairs used in the refinement
2 constraints	Absolute structure parameter: 0.505 (7)

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Y1	−0.334925 (10)	−0.334925 (10)	0	0.00465 (15)	0.950 (3)
Bi1	−0.334925 (10)	−0.334925 (10)	0	0.0000 (10)*	0.050 (3)
Fe1	0.11573 (5)	0.11573 (5)	0	0.00323 (10)
Fe2	−0.21222 (5)	−0.54853 (5)	0.34475 (3)	0.00340 (9)
O1	0	−0.07774 (13)	0.166667	0.0073 (3)
O2	−0.58142 (11)	−0.27690 (10)	0.12612 (13)	0.0068 (3)
O3	−0.1213 (2)	−0.30357 (19)	−0.1772 (2)	0.0061 (4)
O4	−0.1479 (2)	−0.36306 (19)	0.1851 (2)	0.0061 (4)
O5	0.4755 (2)	0.1458 (2)	−0.15741 (11)	0.0056 (4)
O6	0.1873 (3)	0	−0.166667	0.0055 (5)
O7	−0.5246 (2)	−0.5336 (2)	−0.1851 (2)	0.0069 (4)
B1	0.33168 (13)	0	−0.166667	0.0044 (10)
B2	−0.4489 (3)	−0.1247 (3)	0.15208 (17)	0.0049 (5)
B3	0	−0.2216 (3)	0.166667	0.0051 (6)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Y1	0.00350 (18)	0.00350 (18)	0.0071 (3)	0.00184 (10)	−0.000157 (19)	0.000157 (19)
Fe1	0.00234 (12)	0.00234 (12)	0.00513 (15)	0.00124 (11)	−0.00001 (5)	0.00001 (5)
Fe2	0.00233 (12)	0.00234 (12)	0.00556 (12)	0.00120 (10)	0.00013 (6)	0.00011 (6)
O1	0.0071 (5)	0.0045 (3)	0.0111 (5)	0.0036 (2)	0.0022 (4)	0.0011 (2)
O2	0.0048 (3)	0.0043 (3)	0.0099 (4)	0.0011 (3)	−0.0007 (3)	0.0009 (3)
O3	0.0060 (5)	0.0038 (4)	0.0087 (5)	0.0025 (4)	0.0004 (4)	−0.0001 (4)
O4	0.0046 (5)	0.0043 (4)	0.0085 (5)	0.0016 (4)	−0.0005 (4)	0.0005 (4)
O5	0.0044 (5)	0.0040 (5)	0.0081 (5)	0.0020 (5)	−0.0010 (3)	0.0010 (3)
O6	0.0042 (5)	0.0040 (8)	0.0081 (7)	0.0020 (4)	−0.0013 (3)	−0.0026 (6)
O7	0.0047 (5)	0.0068 (5)	0.0093 (5)	0.0029 (4)	0.0001 (4)	−0.0009 (4)
B1	0.0048 (11)	0.0053 (12)	0.0033 (17)	0.0027 (6)	0.0004 (2)	0.0007 (4)
B2	0.0044 (6)	0.0047 (6)	0.0067 (5)	0.0031 (6)	0.0001 (5)	0.0007 (5)
B3	0.0024 (8)	0.0059 (7)	0.0058 (7)	0.0012 (4)	−0.0010 (7)	−0.0005 (4)

Geometric parameters (Å, º)

Y1—Bi1	0	Fe1—O3^iv	1.9618 (18)
Y1—O3	2.3232 (19)	Fe1—O6	2.0010 (16)
Y1—O3^i	2.3232 (19)	Fe1—O6^iii	2.0010 (16)
Y1—O4	2.379 (2)	Fe2—O2^v	2.0616 (9)
Y1—O4^i	2.379 (2)	Fe2—O2^vi	2.0345 (9)
Y1—O7	2.3162 (15)	Fe2—O4	1.9638 (18)
Y1—O7^i	2.3162 (15)	Fe2—O5^vii	2.023 (3)
Bi1—O3	2.3232 (19)	Fe2—O5^viii	2.011 (3)
Bi1—O3^i	2.3232 (19)	Fe2—O7^ix	1.985 (2)
Bi1—O4	2.379 (2)	O1—B3	1.368 (3)
Bi1—O4^i	2.379 (2)	O2—B2	1.378 (2)
Bi1—O7	2.3162 (15)	O3—B2^i	1.379 (4)
Bi1—O7^i	2.3162 (15)	O4—B3	1.385 (2)
Fe1—O1	2.0377 (9)	O5—B1	1.3799 (18)
Fe1—O1^ii	2.0377 (9)	O6—B1	1.374 (3)
Fe1—O3^iii	1.9618 (18)	O7—B2^x	1.364 (4)
Bi1—Y1—O3	0	O6—Fe1—O6^iii	167.94 (6)
Bi1—Y1—O3^i	0	O2^v—Fe2—O2^vi	86.30 (4)
Bi1—Y1—O4	0	O2^v—Fe2—O4	168.09 (8)
Bi1—Y1—O4^i	0	O2^v—Fe2—O5^vii	96.80 (8)
Bi1—Y1—O7	0	O2^v—Fe2—O5^viii	75.53 (7)
Bi1—Y1—O7^i	0	O2^v—Fe2—O7^ix	81.83 (6)
O3—Y1—O3^i	119.79 (5)	O2^vi—Fe2—O4	93.73 (6)
O3—Y1—O4	72.33 (6)	O2^vi—Fe2—O5^vii	75.88 (7)
O3—Y1—O4^i	89.13 (7)	O2^vi—Fe2—O5^viii	92.27 (8)
O3—Y1—O7	91.88 (6)	O2^vi—Fe2—O7^ix	160.34 (9)
O3—Y1—O7^i	140.11 (8)	O4—Fe2—O5^vii	94.74 (9)
O3^i—Y1—O4	89.13 (7)	O4—Fe2—O5^viii	92.58 (9)
O3^i—Y1—O4^i	72.33 (6)	O4—Fe2—O7^ix	101.10 (7)
O3^i—Y1—O7	140.11 (8)	O5^vii—Fe2—O5^viii	166.43 (8)
O3^i—Y1—O7^i	91.88 (6)	O5^vii—Fe2—O7^ix	89.98 (9)
O4—Y1—O4^i	142.96 (5)	O5^viii—Fe2—O7^ix	99.80 (10)
O4—Y1—O7	125.64 (7)	Fe1—O1—Fe1^iii	101.45 (6)
O4—Y1—O7^i	85.64 (6)	Fe1—O1—B3	129.28 (3)
O4^i—Y1—O7	85.64 (6)	Fe1^iii—O1—B3	129.28 (3)
O4^i—Y1—O7^i	125.64 (7)	Fe2^xi—O2—Fe2^xii	102.49 (4)
O7—Y1—O7^i	74.21 (6)	Fe2^xi—O2—B2	121.60 (9)
Y1—Bi1—O3	0	Fe2^xii—O2—B2	127.82 (14)
Y1—Bi1—O3^i	0	Y1—O3—Bi1	0.0 (5)
Y1—Bi1—O4	0	Y1—O3—Fe1^ii	122.71 (11)
Y1—Bi1—O4^i	0	Y1—O3—B2^i	102.21 (12)
Y1—Bi1—O7	0	Bi1—O3—Fe1^ii	122.71 (11)
Y1—Bi1—O7^i	0	Bi1—O3—B2^i	102.21 (12)
O3—Bi1—O3^i	119.79 (5)	Fe1^ii—O3—B2^i	134.72 (15)
O3—Bi1—O4	72.33 (6)	Y1—O4—Bi1	0.0 (5)
O3—Bi1—O4^i	89.13 (7)	Y1—O4—Fe2	123.10 (8)
O3—Bi1—O7	91.88 (6)	Y1—O4—B3	106.59 (13)
O3—Bi1—O7^i	140.11 (8)	Bi1—O4—Fe2	123.10 (8)
O3^i—Bi1—O4	89.13 (7)	Bi1—O4—B3	106.59 (13)
O3^i—Bi1—O4^i	72.33 (6)	Fe2—O4—B3	130.05 (15)
O3^i—Bi1—O7	140.11 (8)	Fe2^xiii—O5—Fe2^xiv	104.70 (8)
O3^i—Bi1—O7^i	91.88 (6)	Fe2^xiii—O5—B1	126.63 (12)
O4—Bi1—O4^i	142.96 (5)	Fe2^xiv—O5—B1	128.58 (13)
O4—Bi1—O7	125.64 (7)	Fe1—O6—Fe1^ii	104.06 (11)
O4—Bi1—O7^i	85.64 (6)	Fe1—O6—B1	127.97 (6)
O4^i—Bi1—O7	85.64 (6)	Fe1^ii—O6—B1	127.97 (6)
O4^i—Bi1—O7^i	125.64 (7)	Y1—O7—Bi1	0.0 (5)
O7—Bi1—O7^i	74.21 (6)	Y1—O7—Fe2^xv	116.70 (10)
O1—Fe1—O1^ii	87.600 (14)	Y1—O7—B2^x	115.50 (14)
O1—Fe1—O3^iii	85.12 (6)	Bi1—O7—Fe2^xv	116.70 (10)
O1—Fe1—O3^iv	167.24 (9)	Bi1—O7—B2^x	115.50 (14)
O1—Fe1—O6	93.96 (4)	Fe2^xv—O7—B2^x	127.75 (13)
O1—Fe1—O6^iii	77.25 (6)	O5—B1—O5^iv	121.43 (19)
O1^ii—Fe1—O3^iii	167.24 (9)	O5—B1—O6	119.28 (13)
O1^ii—Fe1—O3^iv	85.12 (6)	O5^iv—B1—O6	119.28 (13)
O1^ii—Fe1—O6	77.25 (6)	O2—B2—O3^i	115.1 (2)
O1^ii—Fe1—O6^iii	93.96 (4)	O2—B2—O7^xvi	120.2 (2)
O3^iii—Fe1—O3^iv	103.84 (9)	O3^i—B2—O7^xvi	124.68 (17)
O3^iii—Fe1—O6	92.80 (9)	O1—B3—O4	117.63 (15)
O3^iii—Fe1—O6^iii	94.63 (7)	O1—B3—O4^xvii	117.63 (15)
O3^iv—Fe1—O6	94.63 (7)	O4—B3—O4^xvii	124.7 (3)
O3^iv—Fe1—O6^iii	92.80 (9)

Symmetry codes: (i) y, x, −z; (ii) −x+y, −x, z−1/3; (iii) −y, x−y, z+1/3; (iv) x−y, −y, −z−1/3; (v) x−y, −y−1, −z+2/3; (vi) −x−1, −x+y−1, −z+1/3; (vii) −y, x−y−1, z+1/3; (viii) −x+y, −x, z+2/3; (ix) −x+y, −x−1, z+2/3; (x) −x+y−1, −x−1, z−1/3; (xi) x−y−1, −y−1, −z+2/3; (xii) −x−1, −x+y, −z+1/3; (xiii) −y, x−y, z−2/3; (xiv) −x+y+1, −x, z−1/3; (xv) −y−1, x−y−1, z−2/3; (xvi) −y−1, x−y, z+1/3; (xvii) −x, −x+y, −z+1/3.

(XII)

Crystal data

B4Bi0.058Fe3O12Y0.942	Dx = 4.188 Mg m^−3
Mr = 498.6	Synchrotron radiation, λ = 0.6742 Å
Trigonal, P3121	Cell parameters from 4313 reflections
Hall symbol: P 31 2"	θ = 3.5–32.1°
a = 9.5217 (1) Å	µ = 11.72 mm^−1
c = 7.5547 (1) Å	T = 295 K
V = 593.17 (1) Å^3	Sphere, light-green
Z = 3	0.09 mm (radius)
F(000) = 706

Data collection

Multipurpose diffractometer PILATUS@SNBL	1496 reflections with I > 3σ(I)
Double-crystal Si(111) monochromator	Rint = 0.016
φ scans	θmax = 32.1°, θmin = 2.3°
Absorption correction: for a sphere Jana2006	h = −14→14
Tmin = 0.247, Tmax = 0.270	k = −12→12
5271 measured reflections	l = −11→11
1512 independent reflections

Refinement

Refinement on F	Weighting scheme based on measured s.u.'s w = 1/(σ^2(F) + 0.000225F^2)
R[F^2 > 2σ(F^2)] = 0.013	(Δ/σ)max = 0.047
wR(F^2) = 0.021	Δρmax = 0.28 e Å^−3
S = 1.10	Δρmin = −0.35 e Å^−3
1512 reflections	Extinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)
97 parameters	Extinction coefficient: 280 (110)
0 restraints	Absolute structure: 649 of Friedel pairs used in the refinement
2 constraints	Absolute structure parameter: 0.504 (5)

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Y1	−0.334151 (6)	−0.334151 (6)	0	0.00990 (16)	0.942 (3)
Bi1	−0.334151 (6)	−0.334151 (6)	0	0.0000 (6)*	0.058 (3)
Fe1	0.11595 (3)	0.11595 (3)	0	0.00586 (7)
Fe2	−0.21292 (3)	−0.54877 (3)	0.342846 (18)	0.00602 (6)
O1	0	−0.07737 (10)	0.166667	0.0121 (2)
O2	−0.58296 (8)	−0.27365 (8)	0.13276 (9)	0.01180 (19)
O3	−0.12122 (14)	−0.30446 (14)	−0.17833 (15)	0.0098 (3)
O4	−0.14758 (15)	−0.36213 (14)	0.18430 (15)	0.0095 (3)
O5	0.47538 (15)	0.14533 (15)	−0.15873 (7)	0.0088 (3)
O6	0.18770 (16)	0	−0.166667	0.0088 (4)
O7	−0.52353 (15)	−0.53550 (14)	−0.18444 (15)	0.0102 (3)
B1	0.33185 (8)	0	−0.166667	0.0056 (6)
B2	−0.44852 (19)	−0.12273 (19)	0.15441 (11)	0.0075 (3)
B3	0	−0.2213 (2)	0.166667	0.0073 (4)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Y1	0.0095 (2)	0.0095 (2)	0.0110 (2)	0.00490 (10)	−0.000330 (12)	0.000330 (12)
Fe1	0.00527 (8)	0.00527 (8)	0.00714 (9)	0.00270 (7)	−0.00005 (3)	0.00005 (3)
Fe2	0.00529 (8)	0.00522 (8)	0.00750 (8)	0.00259 (6)	0.00011 (4)	0.00008 (4)
O1	0.0135 (4)	0.0077 (2)	0.0170 (3)	0.00674 (18)	0.0062 (3)	0.00310 (13)
O2	0.0082 (2)	0.0072 (2)	0.0166 (2)	0.0013 (2)	−0.0032 (2)	0.0026 (2)
O3	0.0119 (4)	0.0066 (3)	0.0114 (3)	0.0048 (3)	0.0019 (3)	0.0012 (2)
O4	0.0081 (3)	0.0071 (3)	0.0106 (3)	0.0018 (3)	−0.0010 (3)	0.0009 (2)
O5	0.0057 (3)	0.0060 (4)	0.0117 (4)	0.0007 (4)	−0.0013 (2)	0.0012 (2)
O6	0.0059 (4)	0.0103 (6)	0.0117 (5)	0.0052 (3)	−0.00147 (19)	−0.0029 (4)
O7	0.0085 (3)	0.0127 (4)	0.0113 (3)	0.0068 (3)	−0.0008 (2)	−0.0020 (3)
B1	0.0049 (7)	0.0052 (7)	0.0067 (11)	0.0026 (4)	0.00005 (13)	0.0001 (3)
B2	0.0061 (4)	0.0070 (4)	0.0093 (4)	0.0033 (4)	0.0000 (3)	0.0008 (3)
B3	0.0056 (5)	0.0072 (4)	0.0085 (5)	0.0028 (3)	0.0001 (5)	0.0001 (2)

Geometric parameters (Å, º)

Y1—Bi1	0	Fe1—O3^iv	1.9631 (12)
Y1—O3	2.3308 (13)	Fe1—O6	2.0063 (10)
Y1—O3^i	2.3308 (13)	Fe1—O6^iii	2.0063 (10)
Y1—O4	2.3746 (15)	Fe2—O2^v	2.0574 (7)
Y1—O4^i	2.3746 (15)	Fe2—O2^vi	2.0329 (7)
Y1—O7	2.3263 (10)	Fe2—O4	1.9683 (12)
Y1—O7^i	2.3263 (10)	Fe2—O5^vii	2.0257 (18)
Bi1—O3	2.3308 (13)	Fe2—O5^viii	2.0167 (18)
Bi1—O3^i	2.3308 (13)	Fe2—O7^ix	1.9815 (17)
Bi1—O4	2.3746 (15)	O1—B3	1.371 (2)
Bi1—O4^i	2.3746 (15)	O2—B2	1.3750 (14)
Bi1—O7	2.3263 (10)	O3—B2^i	1.376 (2)
Bi1—O7^i	2.3263 (10)	O4—B3	1.3805 (13)
Fe1—O1	2.0397 (6)	O5—B1	1.3766 (11)
Fe1—O1^ii	2.0397 (6)	O6—B1	1.3726 (17)
Fe1—O3^iii	1.9631 (12)	O7—B2^x	1.366 (3)
Bi1—Y1—O3	0	O6—Fe1—O6^iii	167.96 (4)
Bi1—Y1—O3^i	0	O2^v—Fe2—O2^vi	86.52 (3)
Bi1—Y1—O4	0	O2^v—Fe2—O4	168.14 (6)
Bi1—Y1—O4^i	0	O2^v—Fe2—O5^vii	96.33 (5)
Bi1—Y1—O7	0	O2^v—Fe2—O5^viii	75.77 (5)
Bi1—Y1—O7^i	0	O2^v—Fe2—O7^ix	82.48 (4)
O3—Y1—O3^i	120.58 (4)	O2^vi—Fe2—O4	92.52 (4)
O3—Y1—O4	72.44 (4)	O2^vi—Fe2—O5^vii	76.12 (4)
O3—Y1—O4^i	89.23 (5)	O2^vi—Fe2—O5^viii	92.68 (5)
O3—Y1—O7	91.29 (4)	O2^vi—Fe2—O7^ix	161.46 (6)
O3—Y1—O7^i	140.36 (5)	O4—Fe2—O5^vii	94.90 (6)
O3^i—Y1—O4	89.23 (5)	O4—Fe2—O5^viii	92.49 (6)
O3^i—Y1—O4^i	72.44 (4)	O4—Fe2—O7^ix	101.26 (5)
O3^i—Y1—O7	140.36 (5)	O5^vii—Fe2—O5^viii	166.81 (5)
O3^i—Y1—O7^i	91.29 (4)	O5^vii—Fe2—O7^ix	90.27 (6)
O4—Y1—O4^i	142.92 (3)	O5^viii—Fe2—O7^ix	98.99 (6)
O4—Y1—O7	125.02 (5)	Fe1—O1—Fe1^iii	101.63 (4)
O4—Y1—O7^i	86.25 (4)	Fe1—O1—B3	129.18 (2)
O4^i—Y1—O7	86.25 (4)	Fe1^iii—O1—B3	129.18 (2)
O4^i—Y1—O7^i	125.02 (5)	Fe2^xi—O2—Fe2^xii	102.70 (3)
O7—Y1—O7^i	73.81 (4)	Fe2^xi—O2—B2	123.12 (7)
Y1—Bi1—O3	0	Fe2^xii—O2—B2	128.48 (10)
Y1—Bi1—O3^i	0	Y1—O3—Bi1	0.0 (5)
Y1—Bi1—O4	0	Y1—O3—Fe1^ii	122.26 (8)
Y1—Bi1—O4^i	0	Y1—O3—B2^i	103.19 (8)
Y1—Bi1—O7	0	Bi1—O3—Fe1^ii	122.26 (8)
Y1—Bi1—O7^i	0	Bi1—O3—B2^i	103.19 (8)
O3—Bi1—O3^i	120.58 (4)	Fe1^ii—O3—B2^i	134.26 (11)
O3—Bi1—O4	72.44 (4)	Y1—O4—Bi1	0.0 (5)
O3—Bi1—O4^i	89.23 (5)	Y1—O4—Fe2	122.80 (5)
O3—Bi1—O7	91.29 (4)	Y1—O4—B3	106.85 (9)
O3—Bi1—O7^i	140.36 (5)	Bi1—O4—Fe2	122.80 (5)
O3^i—Bi1—O4	89.23 (5)	Bi1—O4—B3	106.85 (9)
O3^i—Bi1—O4^i	72.44 (4)	Fe2—O4—B3	130.11 (10)
O3^i—Bi1—O7	140.36 (5)	Fe2^xiii—O5—Fe2^xiv	104.42 (5)
O3^i—Bi1—O7^i	91.29 (4)	Fe2^xiii—O5—B1	126.91 (7)
O4—Bi1—O4^i	142.92 (3)	Fe2^xiv—O5—B1	128.60 (8)
O4—Bi1—O7	125.02 (5)	Fe1—O6—Fe1^ii	104.00 (7)
O4—Bi1—O7^i	86.25 (4)	Fe1—O6—B1	128.00 (3)
O4^i—Bi1—O7	86.25 (4)	Fe1^ii—O6—B1	128.00 (4)
O4^i—Bi1—O7^i	125.02 (5)	Y1—O7—Bi1	0.0 (5)
O7—Bi1—O7^i	73.81 (4)	Y1—O7—Fe2^xv	117.52 (7)
O1—Fe1—O1^ii	87.584 (9)	Y1—O7—B2^x	114.32 (10)
O1—Fe1—O3^iii	85.43 (4)	Bi1—O7—Fe2^xv	117.52 (7)
O1—Fe1—O3^iv	167.25 (6)	Bi1—O7—B2^x	114.32 (10)
O1—Fe1—O6	94.04 (3)	Fe2^xv—O7—B2^x	128.15 (9)
O1—Fe1—O6^iii	77.18 (4)	O5—B1—O5^iv	121.30 (12)
O1^ii—Fe1—O3^iii	167.25 (6)	O5—B1—O6	119.35 (8)
O1^ii—Fe1—O3^iv	85.43 (4)	O5^iv—B1—O6	119.35 (8)
O1^ii—Fe1—O6	77.18 (4)	O2—B2—O3^i	115.39 (16)
O1^ii—Fe1—O6^iii	94.04 (3)	O2—B2—O7^xvi	119.68 (15)
O3^iii—Fe1—O3^iv	103.31 (6)	O3^i—B2—O7^xvi	124.93 (12)
O3^iii—Fe1—O6	92.67 (6)	O1—B3—O4	117.52 (10)
O3^iii—Fe1—O6^iii	94.79 (5)	O1—B3—O4^xvii	117.52 (10)
O3^iv—Fe1—O6	94.79 (5)	O4—B3—O4^xvii	124.95 (17)
O3^iv—Fe1—O6^iii	92.67 (6)

Symmetry codes: (i) y, x, −z; (ii) −x+y, −x, z−1/3; (iii) −y, x−y, z+1/3; (iv) x−y, −y, −z−1/3; (v) x−y, −y−1, −z+2/3; (vi) −x−1, −x+y−1, −z+1/3; (vii) −y, x−y−1, z+1/3; (viii) −x+y, −x, z+2/3; (ix) −x+y, −x−1, z+2/3; (x) −x+y−1, −x−1, z−1/3; (xi) x−y−1, −y−1, −z+2/3; (xii) −x−1, −x+y, −z+1/3; (xiii) −y, x−y, z−2/3; (xiv) −x+y+1, −x, z−1/3; (xv) −y−1, x−y−1, z−2/3; (xvi) −y−1, x−y, z+1/3; (xvii) −x, −x+y, −z+1/3.

(XIII)

Crystal data

B4Bi0.047Fe3O12Y0.953	Dx = 4.168 Mg m^−3
Mr = 497.3	Synchrotron radiation, λ = 0.6742 Å
Trigonal, R32	Cell parameters from 1599 reflections
Hall symbol: R 3 2"	θ = 3.5–31.9°
a = 9.5282 (1) Å	µ = 11.56 mm^−1
c = 7.5609 (1) Å	T = 380 K
V = 594.46 (1) Å^3	Sphere, light-green
Z = 3	0.09 mm (radius)
F(000) = 706

Data collection

Multipurpose diffractometer PILATUS@SNBL	508 reflections with I > 3σ(I)
Double-crystal Si(111) monochromator	Rint = 0.015
φ scans	θmax = 31.9°, θmin = 3.5°
Absorption correction: for a sphere Jana2006	h = −14→14
Tmin = 0.214, Tmax = 0.240	k = −13→13
1747 measured reflections	l = −11→11
508 independent reflections

Refinement

Refinement on F	Weighting scheme based on measured s.u.'s w = 1/(σ^2(F) + 0.000225F^2)
R[F^2 > 2σ(F^2)] = 0.012	(Δ/σ)max = 0.048
wR(F^2) = 0.017	Δρmax = 0.27 e Å^−3
S = 1.09	Δρmin = −0.25 e Å^−3
508 reflections	Extinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)
37 parameters	Extinction coefficient: 340 (130)
0 restraints	Absolute structure: 218 of Friedel pairs used in the refinement
2 constraints	Absolute structure parameter: 0.504 (6)

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Y1	0	0	0	0.01075 (8)	0.953 (3)
Bi1	0	0	0	0.01075 (8)	0.047 (3)
Fe1	0.21577 (3)	0.333333	0.333333	0.00807 (11)
O1	0.14417 (15)	0.14417 (15)	0.5	0.0100 (4)
O2	0.40767 (19)	0.40767 (19)	0.5	0.0193 (5)
O3	0.02451 (14)	0.21076 (14)	0.18101 (15)	0.0121 (4)
B1	0	0	0.5	0.0092 (7)
B2	0.5513 (2)	0.5513 (2)	0.5	0.0097 (5)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Y1	0.01149 (10)	0.01149 (10)	0.00928 (13)	0.00574 (5)	0	0
Bi1	0.01149 (10)	0.01149 (10)	0.00928 (13)	0.00574 (5)	0	0
Fe1	0.00776 (14)	0.00776 (14)	0.00868 (17)	0.00388 (7)	0.00001 (3)	0.00002 (6)
O1	0.0082 (4)	0.0082 (4)	0.0109 (5)	0.0022 (4)	−0.0013 (2)	0.0013 (2)
O2	0.0117 (5)	0.0117 (5)	0.0274 (9)	0.0006 (6)	−0.0079 (3)	0.0079 (3)
O3	0.0099 (4)	0.0159 (5)	0.0114 (4)	0.0072 (4)	−0.0022 (3)	−0.0032 (4)
B1	0.0099 (8)	0.0099 (8)	0.0078 (12)	0.0049 (4)	0	0
B2	0.0084 (6)	0.0084 (6)	0.0109 (7)	0.0031 (7)	−0.0014 (3)	0.0014 (3)

Geometric parameters (Å, º)

Y1—Bi1	0	Bi1—O3^iv	2.3433 (11)
Y1—O3	2.3433 (13)	Bi1—O3^v	2.3433 (18)
Y1—O3^i	2.3433 (11)	Fe1—O1	2.0180 (10)
Y1—O3^ii	2.3433 (18)	Fe1—O1^vi	2.0180 (9)
Y1—O3^iii	2.3433 (13)	Fe1—O2	2.0341 (14)
Y1—O3^iv	2.3433 (11)	Fe1—O2^vi	2.034 (2)
Y1—O3^v	2.3433 (18)	Fe1—O3	1.9706 (11)
Bi1—O3	2.3433 (13)	Fe1—O3^vii	1.9706 (17)
Bi1—O3^i	2.3433 (11)	O1—B1	1.3737 (10)
Bi1—O3^ii	2.3433 (18)	O2—B2	1.3690 (19)
Bi1—O3^iii	2.3433 (13)	O3—B2^viii	1.372 (3)
Bi1—Y1—O3	0	O3^ii—Bi1—O3^v	141.61 (4)
Bi1—Y1—O3^i	0	O3^iii—Bi1—O3^iv	89.33 (5)
Bi1—Y1—O3^ii	0	O3^iii—Bi1—O3^v	89.33 (5)
Bi1—Y1—O3^iii	0	O3^iv—Bi1—O3^v	89.33 (5)
Bi1—Y1—O3^iv	0	O1—Fe1—O1^vi	167.54 (8)
Bi1—Y1—O3^v	0	O1—Fe1—O2	76.57 (5)
O3—Y1—O3^i	89.33 (5)	O1—Fe1—O2^vi	94.30 (6)
O3—Y1—O3^ii	89.33 (5)	O1—Fe1—O3	92.07 (4)
O3—Y1—O3^iii	122.85 (4)	O1—Fe1—O3^vii	95.75 (5)
O3—Y1—O3^iv	141.61 (6)	O1^vi—Fe1—O2	94.30 (5)
O3—Y1—O3^v	72.37 (5)	O1^vi—Fe1—O2^vi	76.57 (7)
O3^i—Y1—O3^ii	89.33 (5)	O1^vi—Fe1—O3	95.75 (5)
O3^i—Y1—O3^iii	141.61 (6)	O1^vi—Fe1—O3^vii	92.07 (6)
O3^i—Y1—O3^iv	72.37 (4)	O2—Fe1—O2^vi	87.10 (7)
O3^i—Y1—O3^v	122.85 (6)	O2—Fe1—O3	166.49 (7)
O3^ii—Y1—O3^iii	72.37 (5)	O2—Fe1—O3^vii	86.48 (7)
O3^ii—Y1—O3^iv	122.85 (6)	O2^vi—Fe1—O3	86.48 (7)
O3^ii—Y1—O3^v	141.61 (4)	O2^vi—Fe1—O3^vii	166.49 (5)
O3^iii—Y1—O3^iv	89.33 (5)	O3—Fe1—O3^vii	102.13 (7)
O3^iii—Y1—O3^v	89.33 (5)	Fe1—O1—Fe1^ix	104.01 (5)
O3^iv—Y1—O3^v	89.33 (5)	Fe1—O1—B1	128.00 (7)
Y1—Bi1—O3	0	Fe1^ix—O1—B1	128.00 (7)
Y1—Bi1—O3^i	0	Fe1—O2—Fe1^ix	102.85 (6)
Y1—Bi1—O3^ii	0	Fe1—O2—B2	128.57 (10)
Y1—Bi1—O3^iii	0	Fe1^ix—O2—B2	128.57 (10)
Y1—Bi1—O3^iv	0	Y1—O3—Bi1	0.0 (5)
Y1—Bi1—O3^v	0	Y1—O3—Fe1	121.04 (8)
O3—Bi1—O3^i	89.33 (5)	Y1—O3—B2^viii	108.28 (8)
O3—Bi1—O3^ii	89.33 (5)	Bi1—O3—Fe1	121.04 (8)
O3—Bi1—O3^iii	122.85 (4)	Bi1—O3—B2^viii	108.28 (8)
O3—Bi1—O3^iv	141.61 (6)	Fe1—O3—B2^viii	130.52 (10)
O3—Bi1—O3^v	72.37 (5)	O1—B1—O1^i	120.00 (10)
O3^i—Bi1—O3^ii	89.33 (5)	O1—B1—O1^ii	120.00 (10)
O3^i—Bi1—O3^iii	141.61 (6)	O1^i—B1—O1^ii	120.00 (10)
O3^i—Bi1—O3^iv	72.37 (4)	O2—B2—O3^x	117.40 (18)
O3^i—Bi1—O3^v	122.85 (6)	O2—B2—O3^xi	117.40 (18)
O3^ii—Bi1—O3^iii	72.37 (5)	O3^x—B2—O3^xi	125.20 (12)
O3^ii—Bi1—O3^iv	122.85 (6)

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

(XIV)

Crystal data

B4Bi0.042Fe3O12Y0.958	Dx = 4.161 Mg m^−3
Mr = 496.7	Synchrotron radiation, λ = 0.6742 Å
Trigonal, R32	Cell parameters from 1242 reflections
Hall symbol: R 3 2"	θ = 3.5–32.1°
a = 9.5254 (1) Å	µ = 11.49 mm^−1
c = 7.5674 (1) Å	T = 500 K
V = 594.63 (1) Å^3	Sphere, light green
Z = 3	0.09 mm (radius)
F(000) = 706

Data collection

Multipurpose diffractometer PILATUS@SNBL	510 reflections with I > 3σ(I)
Double-crystal Si(111) monochromator	Rint = 0.012
φ scans	θmax = 32.1°, θmin = 3.5°
Absorption correction: for a sphere Jana2006	h = −13→13
Tmin = 0.248, Tmax = 0.271	k = −12→12
1759 measured reflections	l = −11→11
510 independent reflections

Refinement

Refinement on F	Weighting scheme based on measured s.u.'s w = 1/(σ^2(F) + 0.000225F^2)
R[F^2 > 2σ(F^2)] = 0.010	(Δ/σ)max = 0.050
wR(F^2) = 0.016	Δρmax = 0.15 e Å^−3
S = 1.03	Δρmin = −0.15 e Å^−3
510 reflections	Extinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)
37 parameters	Extinction coefficient: 400 (120)
0 restraints	Absolute structure: 218 of Friedel pairs used in the refinement
2 constraints	Absolute structure parameter: 0.508 (5)

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Y1	0	0	0	0.01299 (8)	0.958 (3)
Bi1	0	0	0	0.01299 (8)	0.042 (3)
Fe1	0.21571 (3)	0.333333	0.333333	0.00936 (10)
O1	0.14402 (13)	0.14402 (13)	0.5	0.0115 (3)
O2	0.40810 (17)	0.40810 (17)	0.5	0.0201 (5)
O3	0.02463 (13)	0.21113 (13)	0.18111 (14)	0.0143 (3)
B1	0	0	0.5	0.0092 (6)
B2	0.55116 (18)	0.55116 (18)	0.5	0.0104 (5)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Y1	0.01345 (10)	0.01345 (10)	0.01207 (12)	0.00673 (5)	0	0
Bi1	0.01345 (10)	0.01345 (10)	0.01207 (12)	0.00673 (5)	0	0
Fe1	0.00885 (13)	0.00894 (13)	0.01034 (16)	0.00447 (7)	−0.00004 (3)	−0.00008 (6)
O1	0.0092 (4)	0.0092 (4)	0.0138 (5)	0.0028 (4)	−0.0017 (2)	0.0017 (2)
O2	0.0123 (4)	0.0123 (4)	0.0282 (8)	0.0006 (6)	−0.0079 (3)	0.0079 (3)
O3	0.0112 (4)	0.0178 (5)	0.0147 (4)	0.0078 (3)	−0.0029 (3)	−0.0035 (3)
B1	0.0095 (7)	0.0095 (7)	0.0087 (11)	0.0047 (4)	0	0
B2	0.0090 (5)	0.0090 (5)	0.0118 (7)	0.0034 (6)	−0.0011 (3)	0.0011 (3)

Geometric parameters (Å, º)

Y1—Bi1	0	Bi1—O3^iv	2.3465 (10)
Y1—O3	2.3465 (12)	Bi1—O3^v	2.3465 (17)
Y1—O3^i	2.3465 (10)	Fe1—O1	2.0193 (9)
Y1—O3^ii	2.3465 (17)	Fe1—O1^vi	2.0193 (8)
Y1—O3^iii	2.3465 (12)	Fe1—O2	2.0374 (12)
Y1—O3^iv	2.3465 (10)	Fe1—O2^vi	2.037 (2)
Y1—O3^v	2.3465 (17)	Fe1—O3	1.9688 (10)
Bi1—O3	2.3465 (12)	Fe1—O3^vii	1.9688 (16)
Bi1—O3^i	2.3465 (10)	O1—B1	1.3718 (9)
Bi1—O3^ii	2.3465 (17)	O2—B2	1.3628 (17)
Bi1—O3^iii	2.3465 (12)	O3—B2^viii	1.372 (2)
Bi1—Y1—O3	0	O3^ii—Bi1—O3^v	141.64 (3)
Bi1—Y1—O3^i	0	O3^iii—Bi1—O3^iv	89.33 (5)
Bi1—Y1—O3^ii	0	O3^iii—Bi1—O3^v	89.33 (5)
Bi1—Y1—O3^iii	0	O3^iv—Bi1—O3^v	89.33 (5)
Bi1—Y1—O3^iv	0	O1—Fe1—O1^vi	167.56 (7)
Bi1—Y1—O3^v	0	O1—Fe1—O2	76.64 (4)
O3—Y1—O3^i	89.33 (5)	O1—Fe1—O2^vi	94.25 (5)
O3—Y1—O3^ii	89.33 (5)	O1—Fe1—O3	92.15 (4)
O3—Y1—O3^iii	122.82 (4)	O1—Fe1—O3^vii	95.66 (5)
O3—Y1—O3^iv	141.64 (6)	O1^vi—Fe1—O2	94.24 (5)
O3—Y1—O3^v	72.38 (5)	O1^vi—Fe1—O2^vi	76.64 (6)
O3^i—Y1—O3^ii	89.33 (5)	O1^vi—Fe1—O3	95.66 (4)
O3^i—Y1—O3^iii	141.64 (6)	O1^vi—Fe1—O3^vii	92.15 (5)
O3^i—Y1—O3^iv	72.38 (4)	O2—Fe1—O2^vi	87.11 (6)
O3^i—Y1—O3^v	122.82 (5)	O2—Fe1—O3	166.64 (6)
O3^ii—Y1—O3^iii	72.38 (5)	O2—Fe1—O3^vii	86.48 (6)
O3^ii—Y1—O3^iv	122.82 (5)	O2^vi—Fe1—O3	86.48 (6)
O3^ii—Y1—O3^v	141.64 (3)	O2^vi—Fe1—O3^vii	166.64 (5)
O3^iii—Y1—O3^iv	89.33 (5)	O3—Fe1—O3^vii	102.07 (6)
O3^iii—Y1—O3^v	89.33 (5)	Fe1—O1—Fe1^ix	104.01 (4)
O3^iv—Y1—O3^v	89.33 (5)	Fe1—O1—B1	128.00 (6)
Y1—Bi1—O3	0	Fe1^ix—O1—B1	128.00 (6)
Y1—Bi1—O3^i	0	Fe1—O2—Fe1^ix	102.71 (5)
Y1—Bi1—O3^ii	0	Fe1—O2—B2	128.64 (9)
Y1—Bi1—O3^iii	0	Fe1^ix—O2—B2	128.64 (9)
Y1—Bi1—O3^iv	0	Y1—O3—Bi1	0.0 (5)
Y1—Bi1—O3^v	0	Y1—O3—Fe1	121.01 (7)
O3—Bi1—O3^i	89.33 (5)	Y1—O3—B2^viii	108.10 (7)
O3—Bi1—O3^ii	89.33 (5)	Bi1—O3—Fe1	121.01 (7)
O3—Bi1—O3^iii	122.82 (4)	Bi1—O3—B2^viii	108.10 (7)
O3—Bi1—O3^iv	141.64 (6)	Fe1—O3—B2^viii	130.72 (9)
O3—Bi1—O3^v	72.38 (5)	O1—B1—O1^i	120.00 (9)
O3^i—Bi1—O3^ii	89.33 (5)	O1—B1—O1^ii	120.00 (9)
O3^i—Bi1—O3^iii	141.64 (6)	O1^i—B1—O1^ii	120.00 (9)
O3^i—Bi1—O3^iv	72.38 (4)	O2—B2—O3^x	117.59 (16)
O3^i—Bi1—O3^v	122.82 (5)	O2—B2—O3^xi	117.59 (16)
O3^ii—Bi1—O3^iii	72.38 (5)	O3^x—B2—O3^xi	124.82 (11)
O3^ii—Bi1—O3^iv	122.82 (5)

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