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The compound Bi7 − δNi2Br5 − 2δ = (Bi3Ni)2[Bi1 − δBr4]Br1 −2δ (δ = 1/9) is a sub-bromide of the intermetallic phase Bi3Ni. Its crystal structure contains metallic rods, ^1_{\infty}[Bi3Ni], which are embedded in a salt-like matrix of bromido-bismuthate(III) and bromide anions. The non-stoichiometry originates from the variation of the number n of trans edge-sharing octahedra in the [BinBr4n + 2](n + 2)− oligomers (3 ≤ n ≤ 5), as well as from vacancies on the sites of the isolated Br atoms. The simplified structure is described in the orthorhombic space group Cmcm with a = 4.0660 (4), b = 23.305 (3), c = 17.130 (2) Å. It shows a statistical distribution of vacancies and orientational disorder of the concatenated octahedra. By choosing the modulation vector q = a*/9 + b*/2, the additional weak reflections of the diffraction pattern can be indexed. In the [3 + 1]-dimensional superspace group Pmnm(α½0)000, an ordered structure model is achieved. The modulated crystal structure bears a strong resemblance to the somewhat higher oxidized sub-bromide Bi7 − δNi2Br5 (δ = 1/9).

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768109029760/sn5087sup1.cif
Contains datablocks global, Bi7Ni2Br5average, Bi7Ni2Br5mod, Bi7Ni2Br5simplified

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768109029760/sn5087Bi7Ni2Br5averagesup2.hkl
Contains datablock Bi7Ni2Br5average

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768109029760/sn5087Bi7Ni2Br5modsup3.hkl
Contains datablock Bi7Ni2Br5mod

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768109029760/sn5087Bi7Ni2Br5simplifiedsup4.hkl
Contains datablock Bi7Ni2Br5simplified

Computing details top

For all compounds, program(s) used to refine structure: (Jana2000; Petricek and Dusek, 2000); software used to prepare material for publication: (Jana2000; Petricek and Dusek, 2000).

Figures top
[Figure 1]
[Figure 2]
[Figure 3]
[Figure 4]
[Figure 5]
[Figure 6]
[Figure 7]
[Figure 8]
(Bi7Ni2Br5average) top
Crystal data top
Bi6.889Br4.778Ni2F(000) = 3183
Mr = 1938.8Dx = 7.941 Mg m3
Orthorhombic, PmnmMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P -2yca;-2zcCell parameters from 14269 reflections
a = 4.0660 (4) Åθ = 1.8–24.5°
b = 23.305 (3) ŵ = 88.43 mm1
c = 17.130 (2) ÅT = 293 K
V = 1623.2 (3) Å3Needle, black
Z = 40.6 × 0.08 × 0.02 mm
Data collection top
Imaging plate
diffractometer STOE IPDS II
1631 independent reflections
Radiation source: fine-focus sealed tube1075 reflections with I > 3σ(I)
Graphite monochromatorRint = 0.114
incremental rotation scansθmax = 24.6°, θmin = 1.5°
Absorption correction: numerical
microscopic crystal description optimized with X-SHAPE 1.06 (Stoe, 1999)
h = 44
Tmin = 0.02, Tmax = 0.204k = 2727
17051 measured reflectionsl = 2020
Refinement top
Refinement on F2105 parameters
R[F2 > 2σ(F2)] = 0.060Weighting scheme based on measured s.u.'s w = 1/(σ2(I) + 0.000025I2)
wR(F2) = 0.085(Δ/σ)max = 0.0002
S = 6.06Δρmax = 2.17 e Å3
1631 reflectionsΔρmin = 2.30 e Å3
Crystal data top
Bi6.889Br4.778Ni2V = 1623.2 (3) Å3
Mr = 1938.8Z = 4
Orthorhombic, PmnmMo Kα radiation
a = 4.0660 (4) ŵ = 88.43 mm1
b = 23.305 (3) ÅT = 293 K
c = 17.130 (2) Å0.6 × 0.08 × 0.02 mm
Data collection top
Imaging plate
diffractometer STOE IPDS II
1631 independent reflections
Absorption correction: numerical
microscopic crystal description optimized with X-SHAPE 1.06 (Stoe, 1999)
1075 reflections with I > 3σ(I)
Tmin = 0.02, Tmax = 0.204Rint = 0.114
17051 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.060105 parameters
wR(F2) = 0.085Δρmax = 2.17 e Å3
S = 6.06Δρmin = 2.30 e Å3
1631 reflections
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Bi110.750.07204 (13)0.58899 (11)0.0222 (9)0.5
Bi210.750.05552 (13)0.39189 (10)0.0218 (8)0.5
Bi310.250.14575 (15)0.47422 (14)0.0349 (10)0.5
Ni110.250.0320 (4)0.4977 (3)0.021 (3)0.5
Bi120.750.42826 (13)0.41255 (11)0.0260 (9)0.5
Bi220.750.44695 (15)0.61086 (12)0.0324 (10)0.5
Bi320.250.35592 (16)0.52982 (16)0.0486 (13)0.5
Ni120.250.4688 (4)0.5050 (4)0.022 (3)0.5
Br110.250.0023 (6)0.250.0468 (16)0.5
Bi41a0.750.2635 (4)0.250.044 (4)0.273 (11)
Bi41b0.250.2677 (6)0.250.044 (5)0.169 (9)
Br21a0.250.1759 (11)0.250.042 (2)0.282 (12)
Br21b0.250.1529 (15)0.250.042 (2)0.218 (12)
Br31a0.250.3538 (10)0.250.039 (2)0.282 (12)
Br31b0.250.3995 (10)0.250.039 (2)0.1652
Br41a0.750.2662 (9)0.4205 (7)0.0414 (13)0.218 (10)
Br41b0.750.2638 (6)0.3789 (7)0.0414 (13)0.267
Br120.750.5024 (10)0.250.0468 (16)0.312 (12)
Bi42a0.250.7614 (4)0.250.042 (5)0.219 (11)
Bi42b0.750.7574 (4)0.250.043 (3)0.225 (9)
Br22a0.750.6691 (8)0.250.042 (2)0.312 (11)
Br22b0.750.6297 (11)0.250.042 (2)0.19 (2)
Br32a0.750.8506 (12)0.250.039 (2)0.312 (11)
Br32b0.750.8754 (9)0.250.039 (2)0.271 (16)
Br42a0.250.7612 (7)0.4116 (7)0.0414 (13)0.270 (9)
Br42b0.250.7585 (7)0.3669 (6)0.0414 (13)0.245 (13)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Bi110.0176 (19)0.0290 (16)0.0200 (8)000.0049 (10)
Bi210.0207 (18)0.0306 (15)0.0141 (7)000.0029 (9)
Bi310.040 (2)0.0227 (15)0.0424 (11)000.0025 (11)
Ni110.029 (6)0.022 (5)0.014 (2)000.003 (3)
Bi120.023 (2)0.0329 (17)0.0221 (8)000.0037 (11)
Bi220.0177 (19)0.052 (2)0.0280 (9)000.0106 (12)
Bi320.062 (3)0.0292 (18)0.0545 (14)000.0126 (14)
Ni120.005 (5)0.023 (5)0.040 (3)000.003 (3)
Br110.047 (3)0.068 (3)0.0250 (18)000
Bi41a0.073 (10)0.040 (6)0.020 (4)000
Bi41b0.088 (13)0.029 (6)0.017 (5)000
Br21a0.048 (3)0.032 (6)0.0465 (19)000
Br21b0.048 (3)0.032 (6)0.0465 (19)000
Br31a0.039 (3)0.036 (6)0.0430 (18)000
Br31b0.039 (3)0.036 (6)0.0430 (18)000
Br41a0.050 (2)0.055 (2)0.019 (2)000.003 (3)
Br41b0.050 (2)0.055 (2)0.019 (2)000.003 (3)
Br120.047 (3)0.068 (3)0.0250 (18)000
Bi42a0.085 (14)0.015 (6)0.026 (5)000
Bi42b0.065 (8)0.037 (5)0.028 (4)000
Br22a0.048 (3)0.032 (6)0.0465 (19)000
Br22b0.048 (3)0.032 (6)0.0465 (19)000
Br32a0.039 (3)0.036 (6)0.0430 (18)000
Br32b0.039 (3)0.036 (6)0.0430 (18)000
Br42a0.050 (2)0.055 (2)0.019 (2)000.003 (3)
Br42b0.050 (2)0.055 (2)0.019 (2)000.003 (3)
Bond lengths (Å) top
Bi11—Bi11i4.066Bi41b—Br41bi3.003 (9)
Bi11—Bi11ii4.066Bi41b—Br41b3.003 (9)
Bi11—Bi213.398 (3)Bi41b—Br41bxii3.003 (9)
Bi11—Bi21iii3.616 (3)Bi41b—Br41bxi3.003 (9)
Bi11—Bi21iv3.616 (3)Br21a—Br21ai4.066
Bi11—Bi313.309 (3)Br21a—Br21aii4.066
Bi11—Bi31ii3.309 (3)Br21a—Br21bi4.101 (6)
Bi11—Ni112.730 (5)Br21a—Br21bii4.101 (6)
Bi11—Ni11ii2.730 (5)Br21a—Br31a4.15 (4)
Bi11—Ni11iii2.843 (9)Br21a—Br41ai4.135 (19)
Bi11—Br11iii3.257 (8)Br21a—Br41a4.135 (19)
Bi11—Br32av3.871 (14)Br21a—Br41axii4.135 (19)
Bi11—Br32avi3.871 (14)Br21a—Br41axi4.135 (19)
Bi11—Br32bv3.639 (7)Br21a—Br41bi3.634 (18)
Bi11—Br32bvi3.639 (7)Br21a—Br41b3.634 (18)
Bi11—Br42av3.886 (16)Br21a—Br41bxii3.634 (18)
Bi11—Br42bv4.020 (16)Br21a—Br41bxi3.634 (18)
Bi21—Bi21i4.066Br21b—Br21bi4.066
Bi21—Bi21ii4.066Br21b—Br21bii4.066
Bi21—Bi313.247 (3)Br21b—Br41bi3.96 (3)
Bi21—Bi31ii3.247 (3)Br21b—Br41b3.96 (3)
Bi21—Ni112.778 (4)Br21b—Br41bxii3.96 (3)
Bi21—Ni11ii2.778 (4)Br21b—Br41bxi3.96 (3)
Bi21—Ni11iii2.782 (8)Br31a—Br31ai4.066
Bi21—Br113.403 (6)Br31a—Br31aii4.066
Bi21—Br11ii3.403 (6)Br31a—Br41ai4.103 (18)
Bi21—Br21b3.90 (2)Br31a—Br41a4.103 (18)
Bi21—Br21bii3.90 (2)Br31a—Br41axii4.103 (18)
Bi31—Bi31i4.066Br31a—Br41axi4.103 (18)
Bi31—Bi31ii4.066Br31a—Br41bi3.662 (17)
Bi31—Ni112.681 (10)Br31a—Br41b3.662 (17)
Bi31—Br21a3.905 (5)Br31a—Br41bxii3.662 (17)
Bi31—Br21b3.845 (3)Br31a—Br41bxi3.662 (17)
Bi31—Br41ai3.586 (16)Br31a—Br12i4.02 (3)
Bi31—Br41a3.586 (16)Br31a—Br124.02 (3)
Bi31—Br41bi3.790 (12)Br31b—Br31bi4.066
Bi31—Br41b3.790 (12)Br31b—Br31bii4.066
Bi31—Br42avii3.557 (12)Br31b—Br12i3.14 (3)
Bi31—Br42av3.557 (12)Br31b—Br123.14 (3)
Bi31—Br42bvii4.064 (11)Br41a—Br41ai4.066
Bi31—Br42bv4.064 (11)Br41a—Br41aii4.066
Ni11—Ni11i4.066Br41a—Br41bi4.128 (3)
Ni11—Ni11ii4.066Br41a—Br41bii4.128 (3)
Ni11—Ni11viii2.523 (8)Br41a—Br42av2.945 (18)
Ni11—Ni11iii2.523 (8)Br41a—Br42bv3.687 (16)
Bi12—Bi12i4.066Br41b—Br41bi4.066
Bi12—Bi12ii4.066Br41b—Br41bii4.066
Bi12—Bi223.425 (3)Br41b—Br42av3.635 (17)
Bi12—Bi22v3.571 (4)Br12—Br12i4.066
Bi12—Bi22vi3.571 (4)Br12—Br12ii4.066
Bi12—Bi323.318 (3)Br12—Br22a3.89 (3)
Bi12—Bi32ii3.318 (3)Br12—Br22b2.97 (3)
Bi12—Ni122.745 (5)Bi42a—Bi42ai4.066
Bi12—Ni12ii2.745 (5)Bi42a—Bi42aii4.066
Bi12—Ni12v2.784 (9)Bi42a—Br22ai2.960 (15)
Bi12—Br31a3.859 (11)Bi42a—Br22a2.960 (15)
Bi12—Br31aii3.859 (11)Bi42a—Br22bi3.68 (2)
Bi12—Br31b3.512 (5)Bi42a—Br22b3.68 (2)
Bi12—Br31bii3.512 (5)Bi42a—Br32ai2.91 (2)
Bi12—Br41a3.78 (2)Bi42a—Br32a2.91 (2)
Bi12—Br41b3.875 (14)Bi42a—Br32bi3.344 (18)
Bi12—Br123.277 (13)Bi42a—Br32b3.344 (18)
Bi22—Bi22i4.066Bi42a—Br42a2.769 (12)
Bi22—Bi22ii4.066Bi42a—Br42axii2.769 (12)
Bi22—Bi323.250 (4)Bi42b—Bi42bi4.066
Bi22—Bi32ii3.250 (4)Bi42b—Bi42bii4.066
Bi22—Ni122.771 (5)Bi42b—Br22b2.98 (3)
Bi22—Ni12ii2.771 (5)Bi42b—Br32b2.75 (2)
Bi22—Ni12v2.792 (9)Bi42b—Br42a3.436 (10)
Bi22—Br12v3.348 (9)Bi42b—Br42aii3.436 (10)
Bi22—Br12vi3.348 (9)Bi42b—Br42axii3.436 (10)
Bi22—Br22av4.139 (13)Bi42b—Br42axi3.436 (10)
Bi22—Br22avi4.139 (13)Bi42b—Br42b2.854 (7)
Bi22—Br22bv3.606 (12)Bi42b—Br42bii2.854 (7)
Bi22—Br22bvi3.606 (12)Bi42b—Br42bxii2.854 (7)
Bi32—Bi32i4.066Bi42b—Br42bxi2.854 (7)
Bi32—Bi32ii4.066Br22a—Br22ai4.066
Bi32—Ni122.665 (10)Br22a—Br22aii4.066
Bi32—Br41ai3.465 (14)Br22a—Br22bi4.169 (7)
Bi32—Br41a3.465 (14)Br22a—Br22bii4.169 (7)
Bi32—Br41bi3.927 (11)Br22a—Br42a4.050 (16)
Bi32—Br41b3.927 (11)Br22a—Br42aii4.050 (16)
Bi32—Br22av3.817 (4)Br22a—Br42axii4.050 (16)
Bi32—Br22bv3.787 (4)Br22a—Br42axi4.050 (16)
Bi32—Br42avii3.549 (13)Br22a—Br42b3.533 (16)
Bi32—Br42av3.549 (13)Br22a—Br42bii3.533 (16)
Bi32—Br42bvii3.792 (13)Br22a—Br42bxii3.533 (16)
Bi32—Br42bv3.792 (13)Br22a—Br42bxi3.533 (16)
Ni12—Ni12i4.066Br22b—Br22bi4.066
Ni12—Ni12ii4.066Br22b—Br22bii4.066
Ni12—Ni12vii2.505 (8)Br22b—Br42b4.14 (2)
Ni12—Ni12v2.505 (8)Br22b—Br42bii4.14 (2)
Br11—Br11i4.066Br22b—Br42bxii4.14 (2)
Br11—Br11ii4.066Br22b—Br42bxi4.14 (2)
Br11—Br21a4.05 (3)Br32a—Br32ai4.066
Br11—Br21b3.51 (4)Br32a—Br32aii4.066
Br11—Br32aix4.08 (3)Br32a—Br32bi4.107 (5)
Br11—Br32ax4.08 (3)Br32a—Br32bii4.107 (5)
Br11—Br32bix3.59 (2)Br32a—Br42a4.017 (19)
Br11—Br32bx3.59 (2)Br32a—Br42aii4.017 (19)
Bi41a—Bi41ai4.066Br32a—Br42axii4.017 (19)
Bi41a—Bi41aii4.066Br32a—Br42axi4.017 (19)
Bi41a—Br21a2.88 (2)Br32a—Br42b3.57 (2)
Bi41a—Br21aii2.88 (2)Br32a—Br42bii3.57 (2)
Bi41a—Br21b3.28 (3)Br32a—Br42bxii3.57 (2)
Bi41a—Br21bii3.28 (3)Br32a—Br42bxi3.57 (2)
Bi41a—Br31a2.926 (18)Br32b—Br32bi4.066
Bi41a—Br31aii2.926 (18)Br32b—Br32bii4.066
Bi41a—Br31b3.76 (2)Br32b—Br42b3.944 (19)
Bi41a—Br31bii3.76 (2)Br32b—Br42bii3.944 (19)
Bi41a—Br41a2.922 (13)Br32b—Br42bxii3.944 (19)
Bi41a—Br41axi2.922 (13)Br32b—Br42bxi3.944 (19)
Bi41b—Bi41bi4.066Br42a—Br42ai4.066
Bi41b—Bi41bii4.066Br42a—Br42aii4.066
Bi41b—Br21b2.67 (4)Br42a—Br42bi4.138 (3)
Bi41b—Br31b3.07 (3)Br42a—Br42bii4.138 (3)
Bi41b—Br41ai3.559 (10)Br42b—Br42bi4.066
Bi41b—Br41a3.559 (10)Br42b—Br42bii4.066
Bi41b—Br41axii3.559 (10)Br42b—Br42bxii4.005 (14)
Bi41b—Br41axi3.559 (10)
Symmetry codes: (i) x1, y, z; (ii) x+1, y, z; (iii) x+1, y, z+1; (iv) x+2, y, z+1; (v) x+1, y+1, z+1; (vi) x+2, y+1, z+1; (vii) x, y+1, z+1; (viii) x, y, z+1; (ix) x1, y1, z; (x) x, y1, z; (xi) x+3/2, y, z+1/2; (xii) x+1/2, y, z+1/2.
(Bi7Ni2Br5mod) top
Crystal data top
Bi6.889Br4.778Ni2F(000) = 3183
Mr = 1938.8Dx = 7.941 Mg m3
Orthorhombic, Xmnm(α00)00sMo Kα radiation, λ = 0.71073 Å
q = 0.11111a*Cell parameters from 14269 reflections
a = 4.0660 (4) Åθ = 1.8–24.5°
b = 46.610 (5) ŵ = 88.43 mm1
c = 17.1299 (15) ÅT = 293 K
V = 3246.4 (5) Å3Needle, black
Z = 80.6 × 0.08 × 0.02 mm
† Symmetry operations: (1) x1, x2, x3, x4; (2) 1/2+x1, −x2, 1/2+x3, x4; (3) x1, x2, 1/2−x3, x4; (4) 1/2+x1, −x2, −x3, x4; (5) −x1, −x2, −x3, −x4; (6) 1/2−x1, x2, 1/2−x3, −x4; (7) −x1, −x2, 1/2+x3, −x4; (8) 1/2−x1, x2, x3, −x4; (9) x1, 1/2+x2, x3, 1/2+x4; (10) 1/2+x1, 1/2−x2, 1/2+x3, 1/2+x4; (11) x1, 1/2+x2, 1/2−x3, 1/2+x4; (12) 1/2+x1, 1/2−x2, −x3, 1/2+x4; (13) −x1, 1/2−x2, −x3, 1/2−x4; (14) 1/2−x1, 1/2+x2, 1/2−x3, 1/2−x4; (15) −x1, 1/2−x2, 1/2+x3, 1/2−x4; (16) 1/2−x1, 1/2+x2, x3, 1/2−x4.

Data collection top
Imaging plate
diffractometer STOE IPDS II
7264 independent reflections
Radiation source: fine-focus sealed tube2724 reflections with I > 3σ(I)
Graphite monochromatorRint = 0.150
incremental rotation scansθmax = 24.6°, θmin = 1.4°
Absorption correction: numerical
(Jana2000; Petricek, Dusek & Palatinus, 2000)
h = 44
Tmin = 0.02, Tmax = 0.204k = 5454
84857 measured reflectionsl = 2020
Refinement top
Refinement on F2213 parameters
R[F2 > 2σ(F2)] = 0.070Weighting scheme based on measured s.u.'s w = 1/(σ2(I) + 0.000025I2)
wR(F2) = 0.090(Δ/σ)max = 0.001
S = 3.18Δρmax = 9.13 e Å3
7264 reflectionsΔρmin = 9.18 e Å3
Crystal data top
Bi6.889Br4.778Ni2V = 3246.4 (5) Å3
Mr = 1938.8Z = 8
Orthorhombic, Xmnm(α00)00sMo Kα radiation
q = 0.11111a*µ = 88.43 mm1
a = 4.0660 (4) ÅT = 293 K
b = 46.610 (5) Å0.6 × 0.08 × 0.02 mm
c = 17.1299 (15) Å
† Symmetry operations: (1) x1, x2, x3, x4; (2) 1/2+x1, −x2, 1/2+x3, x4; (3) x1, x2, 1/2−x3, x4; (4) 1/2+x1, −x2, −x3, x4; (5) −x1, −x2, −x3, −x4; (6) 1/2−x1, x2, 1/2−x3, −x4; (7) −x1, −x2, 1/2+x3, −x4; (8) 1/2−x1, x2, x3, −x4; (9) x1, 1/2+x2, x3, 1/2+x4; (10) 1/2+x1, 1/2−x2, 1/2+x3, 1/2+x4; (11) x1, 1/2+x2, 1/2−x3, 1/2+x4; (12) 1/2+x1, 1/2−x2, −x3, 1/2+x4; (13) −x1, 1/2−x2, −x3, 1/2−x4; (14) 1/2−x1, 1/2+x2, 1/2−x3, 1/2−x4; (15) −x1, 1/2−x2, 1/2+x3, 1/2−x4; (16) 1/2−x1, 1/2+x2, x3, 1/2−x4.

Data collection top
Imaging plate
diffractometer STOE IPDS II
7264 independent reflections
Absorption correction: numerical
(Jana2000; Petricek, Dusek & Palatinus, 2000)
2724 reflections with I > 3σ(I)
Tmin = 0.02, Tmax = 0.204Rint = 0.150
84857 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.070213 parameters
wR(F2) = 0.090Δρmax = 9.13 e Å3
S = 3.18Δρmin = 9.18 e Å3
7264 reflections
Special details top

Refinement. The starting model for the refinement of the superstructure is based on crystal chemical considerations. Due to high correlations several restraints were applied in the refinement. The fourier maps show that the electron density is described well by the proposed modulation model.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Bi110.750.03594 (3)0.58915 (5)0.0211 (4)
Bi210.750.02775 (3)0.39177 (5)0.0207 (4)
Bi310.250.07282 (4)0.47440 (7)0.0339 (5)
Ni110.250.01602 (11)0.49796 (18)0.0212 (3)
Bi120.750.21399 (3)0.41278 (6)0.0246 (4)
Bi220.750.22365 (4)0.61083 (6)0.0273 (4)
Bi320.250.17796 (4)0.53016 (7)0.0419 (6)
Ni120.250.23442 (11)0.50508 (18)0.0212 (3)
Br110.250.00132 (14)0.250.0375 (19)
Bi41a0.750.13189 (6)0.250.0279 (9)
Bi41b0.250.13428 (8)0.250.0233 (15)
Br21a0.250.08685 (19)0.250.046 (2)
Br21b0.250.0761 (3)0.250.046 (2)
Br31a0.250.17822 (19)0.250.045 (3)
Br31b0.250.1999 (2)0.250.045 (3)
Br41a0.750.13176 (15)0.4127 (3)0.0453 (16)
Br41b0.750.13313 (19)0.3729 (4)0.0453 (16)
Br120.750.2509 (2)0.250.035 (3)
Bi42a0.250.38047 (7)0.250.0251 (12)
Bi42b0.750.37836 (7)0.250.0282 (11)
Br22a0.750.3349 (2)0.250.0330 (19)
Br22b0.750.3156 (2)0.250.0330 (19)
Br32a0.750.42474 (18)0.250.0246 (15)
Br32b0.750.43808 (19)0.250.0246 (15)
Br42a0.250.38159 (17)0.4170 (3)0.0362 (15)
Br42b0.250.37878 (13)0.3726 (3)0.0362 (15)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Bi110.0173 (8)0.0283 (8)0.0176 (4)000.0026 (5)
Bi210.0176 (8)0.0314 (7)0.0132 (4)000.0039 (5)
Bi310.0432 (12)0.0227 (8)0.0357 (5)000.0036 (6)
Ni110.0154 (6)0.0232 (7)0.0251 (5)000.0009 (5)
Bi120.0219 (9)0.0290 (8)0.0229 (4)000.0054 (5)
Bi220.0208 (9)0.0335 (9)0.0275 (5)000.0059 (6)
Bi320.0554 (15)0.0248 (9)0.0454 (6)000.0044 (7)
Ni120.0154 (6)0.0232 (7)0.0251 (5)000.0009 (5)
Br110.047 (4)0.043 (4)0.0226 (16)000
Bi41a0.028 (2)0.0340 (17)0.0214 (9)000
Bi41b0.026 (4)0.0248 (19)0.0194 (13)000
Br21a0.048 (5)0.023 (4)0.066 (3)000
Br21b0.048 (5)0.023 (4)0.066 (3)000
Br31a0.052 (5)0.019 (5)0.065 (3)000
Br31b0.052 (5)0.019 (5)0.065 (3)000
Br41a0.052 (3)0.053 (3)0.0312 (18)000.0013 (17)
Br41b0.052 (3)0.053 (3)0.0312 (18)000.0013 (17)
Br120.040 (6)0.042 (5)0.023 (3)000
Bi42a0.026 (3)0.0229 (18)0.0267 (12)000
Bi42b0.031 (3)0.0301 (16)0.0234 (11)000
Br22a0.033 (3)0.039 (4)0.0272 (17)000
Br22b0.033 (3)0.039 (4)0.0272 (17)000
Br32a0.017 (3)0.034 (3)0.0230 (15)000
Br32b0.017 (3)0.034 (3)0.0230 (15)000
Br42a0.036 (3)0.052 (3)0.0207 (17)000.0016 (16)
Br42b0.036 (3)0.052 (3)0.0207 (17)000.0016 (16)
(Bi7Ni2Br5simplified) top
Crystal data top
Bi6.889Br4.778Ni2F(000) = 3183
Mr = 1938.8Dx = 7.941 Mg m3
Orthorhombic, CmcmMo Kα radiation, λ = 0.71073 Å
Hall symbol: -C -2zc;-2xCell parameters from 14269 reflections
a = 4.0660 (4) Åθ = 1.8–24.5°
b = 23.305 (3) ŵ = 88.43 mm1
c = 17.130 (2) ÅT = 293 K
V = 1623.2 (3) Å3Needle, black
Z = 40.6 × 0.08 × 0.02 mm
Data collection top
Imaging plate
diffractometer STOE IPDS II
815 independent reflections
Radiation source: fine-focus sealed tube752 reflections with I > 3σ(I)
Graphite monochromatorRint = 0.103
incremental rotation scansθmax = 24.5°, θmin = 1.8°
Absorption correction: numerical
microscopic crystal description optimized with X-SHAPE 1.06 (Stoe, 1999)
h = 44
Tmin = 0.02, Tmax = 0.204k = 2626
8504 measured reflectionsl = 1919
Refinement top
Refinement on F256 parameters
R[F2 > 2σ(F2)] = 0.039Weighting scheme based on measured s.u.'s w = 1/(σ2(I) + 0.000025I2)
wR(F2) = 0.078(Δ/σ)max = 0.0004
S = 7.85Δρmax = 2.92 e Å3
815 reflectionsΔρmin = 3.05 e Å3
Crystal data top
Bi6.889Br4.778Ni2V = 1623.2 (3) Å3
Mr = 1938.8Z = 4
Orthorhombic, CmcmMo Kα radiation
a = 4.0660 (4) ŵ = 88.43 mm1
b = 23.305 (3) ÅT = 293 K
c = 17.130 (2) Å0.6 × 0.08 × 0.02 mm
Data collection top
Imaging plate
diffractometer STOE IPDS II
815 independent reflections
Absorption correction: numerical
microscopic crystal description optimized with X-SHAPE 1.06 (Stoe, 1999)
752 reflections with I > 3σ(I)
Tmin = 0.02, Tmax = 0.204Rint = 0.103
8504 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.03956 parameters
wR(F2) = 0.078Δρmax = 2.92 e Å3
S = 7.85Δρmin = 3.05 e Å3
815 reflections
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Bi10.50.32190 (5)0.41176 (5)0.0240 (3)
Bi20.50.30445 (5)0.60932 (5)0.0271 (3)
Bi300.39502 (6)0.52761 (7)0.0417 (4)
Ni00.28158 (15)0.50355 (15)0.0214 (9)
Br10.50.2476 (3)0.250.047 (2)0.82 (2)
Bi4a0.50.48744 (16)0.250.0449 (11)0.502 (7)
Bi4b00.4880 (2)0.250.0449 (11)0.381 (6)
Br2a00.3945 (4)0.250.048 (2)0.732 (10)
Br2b00.3585 (12)0.250.048 (2)0.268 (10)
Br3a00.5804 (4)0.250.051 (2)0.732 (10)
Br3b00.6156 (12)0.250.051 (2)0.268 (10)
Br4a0.50.4866 (3)0.4150 (4)0.0456 (15)0.5
Br4b0.50.4888 (3)0.3726 (4)0.0456 (15)0.5
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Bi10.0201 (5)0.0309 (6)0.0211 (4)000.0041 (4)
Bi20.0194 (6)0.0408 (7)0.0211 (4)000.0068 (4)
Bi30.0496 (8)0.0262 (6)0.0493 (6)000.0077 (5)
Ni0.0158 (16)0.0222 (17)0.0261 (13)000.0002 (13)
Br10.048 (4)0.068 (5)0.026 (3)000
Bi4a0.077 (2)0.0353 (17)0.0225 (13)000
Bi4b0.077 (2)0.0353 (17)0.0225 (13)000
Br2a0.037 (4)0.068 (6)0.040 (2)000
Br2b0.037 (4)0.068 (6)0.040 (2)000
Br3a0.047 (4)0.060 (5)0.046 (2)000
Br3b0.047 (4)0.060 (5)0.046 (2)000
Br4a0.050 (3)0.058 (3)0.028 (3)000.003 (3)
Br4b0.050 (3)0.058 (3)0.028 (3)000.003 (3)
Bond lengths (Å) top
Bi1—Bi23.4086 (12)Br1—Br2a3.980 (10)
Bi1—Bi2i3.5965 (13)Br1—Br2aiii3.980 (10)
Bi1—Bi2ii3.5965 (13)Br1—Br2b3.29 (2)
Bi1—Bi33.3128 (12)Br1—Br2biii3.29 (2)
Bi1—Bi3iii3.3128 (12)Br1—Br3aviii3.897 (12)
Bi1—Ni2.737 (2)Br1—Br3bviii3.08 (3)
Bi1—Niiii2.737 (2)Bi4a—Br2a2.971 (8)
Bi1—Nii2.814 (3)Bi4a—Br2aiii2.971 (8)
Bi1—Br13.267 (4)Bi4a—Br2b3.63 (2)
Bi1—Br2a3.830 (4)Bi4a—Br2biii3.63 (2)
Bi1—Br2aiii3.830 (4)Bi4a—Br3a2.971 (7)
Bi1—Br2b3.541 (7)Bi4a—Br3aiii2.971 (7)
Bi1—Br2biii3.541 (7)Bi4a—Br3b3.61 (2)
Bi1—Br4a3.839 (8)Bi4a—Br3biii3.61 (2)
Bi1—Br4b3.946 (8)Bi4a—Br4a2.826 (7)
Bi2—Bi33.2477 (13)Bi4a—Br4aix2.826 (7)
Bi2—Bi3iii3.2477 (13)Bi4b—Br2b3.02 (3)
Bi2—Ni2.7749 (19)Bi4b—Br3b2.97 (3)
Bi2—Niiii2.7749 (19)Bi4b—Br4avi3.481 (5)
Bi2—Nii2.785 (3)Bi4b—Br4a3.481 (5)
Bi2—Br1i3.378 (3)Bi4b—Br4ax3.481 (5)
Bi2—Br1ii3.378 (3)Bi4b—Br4aix3.481 (5)
Bi2—Br3biv3.663 (14)Bi4b—Br4bvi2.923 (5)
Bi2—Br3bv3.663 (14)Bi4b—Br4b2.923 (5)
Bi3—Ni2.676 (4)Bi4b—Br4bx2.923 (5)
Bi3—Br3aiv3.8525 (18)Bi4b—Br4bix2.923 (5)
Bi3—Br3biv3.818 (2)Br2a—Br4bvi3.657 (8)
Bi3—Br4avi3.523 (6)Br2a—Br4b3.657 (8)
Bi3—Br4a3.523 (6)Br2a—Br4bx3.657 (8)
Bi3—Br4aiv3.565 (6)Br2a—Br4bix3.657 (8)
Bi3—Br4av3.565 (6)Br3a—Br4bvi3.620 (8)
Bi3—Br4bvi3.994 (6)Br3a—Br4b3.620 (8)
Bi3—Br4b3.994 (6)Br3a—Br4bx3.620 (8)
Bi3—Br4biv3.794 (6)Br3a—Br4bix3.620 (8)
Bi3—Br4bv3.794 (6)Br4a—Br4av2.979 (9)
Ni—Nivii2.513 (3)Br4a—Br4bv3.684 (9)
Ni—Nii2.513 (3)
Symmetry codes: (i) x+1/2, y+1/2, z+1; (ii) x+3/2, y+1/2, z+1; (iii) x+1, y, z; (iv) x, y+1, z+1; (v) x+1, y+1, z+1; (vi) x1, y, z; (vii) x1/2, y+1/2, z+1; (viii) x+1/2, y1/2, z; (ix) x, y, z+1/2; (x) x1, y, z+1/2.

Experimental details

(Bi7Ni2Br5average)(Bi7Ni2Br5mod)(Bi7Ni2Br5simplified)
Crystal data
Chemical formulaBi6.889Br4.778Ni2Bi6.889Br4.778Ni2Bi6.889Br4.778Ni2
Mr1938.81938.81938.8
Crystal system, space groupOrthorhombic, PmnmOrthorhombic, Xmnm(α00)00sOrthorhombic, Cmcm
Temperature (K)293293293
a, b, c (Å)4.0660 (4), 23.305 (3), 17.130 (2)?4.0660 (4), 23.305 (3), 17.130 (2)
V3)1623.2 (3)90, 90, 901623.2 (3)
Z43246.4 (5)4
Radiation typeMo Kα?Mo Kα
µ (mm1)88.431.8–24.588.43
Crystal size (mm)0.6 × 0.08 × 0.02Black0.6 × 0.08 × 0.02
Data collection
DiffractometerImaging plate
diffractometer STOE IPDS II
Imaging plate
diffractometer STOE IPDS II
Imaging plate
diffractometer STOE IPDS II
Absorption correctionNumerical
microscopic crystal description optimized with X-SHAPE 1.06 (Stoe, 1999)
Numerical
(Jana2000; Petricek, Dusek & Palatinus, 2000)
Numerical
microscopic crystal description optimized with X-SHAPE 1.06 (Stoe, 1999)
Tmin, Tmax0.02, 0.2040.02, 0.2040.02, 0.204
No. of measured, independent and
observed [I > 3σ(I)] reflections
17051, 1631, 1075 84857, 7264, 2724 8504, 815, 752
Rint0.1140.1500.103
(sin θ/λ)max1)0.5860.5860.584
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.060, 0.085, 6.06 0.070, 0.090, 3.18 0.039, 0.078, 7.85
No. of reflections16317264815
No. of parameters10521356
No. of restraints???
Δρmax, Δρmin (e Å3)2.17, 2.309.13, 9.182.92, 3.05

† Symmetry operations: (1) x1, x2, x3, x4; (2) 1/2+x1, −x2, 1/2+x3, x4; (3) x1, x2, 1/2−x3, x4; (4) 1/2+x1, −x2, −x3, x4; (5) −x1, −x2, −x3, −x4; (6) 1/2−x1, x2, 1/2−x3, −x4; (7) −x1, −x2, 1/2+x3, −x4; (8) 1/2−x1, x2, x3, −x4; (9) x1, 1/2+x2, x3, 1/2+x4; (10) 1/2+x1, 1/2−x2, 1/2+x3, 1/2+x4; (11) x1, 1/2+x2, 1/2−x3, 1/2+x4; (12) 1/2+x1, 1/2−x2, −x3, 1/2+x4; (13) −x1, 1/2−x2, −x3, 1/2−x4; (14) 1/2−x1, 1/2+x2, 1/2−x3, 1/2−x4; (15) −x1, 1/2−x2, 1/2+x3, 1/2−x4; (16) 1/2−x1, 1/2+x2, x3, 1/2−x4.

Computer programs: (Jana2000; Petricek and Dusek, 2000).

Selected bond lengths (Å) for (Bi7Ni2Br5average) top
Bi11—Bi11i4.066Bi41b—Br41bi3.003 (9)
Bi11—Bi11ii4.066Bi41b—Br41b3.003 (9)
Bi11—Bi213.398 (3)Bi41b—Br41bxii3.003 (9)
Bi11—Bi21iii3.616 (3)Bi41b—Br41bxi3.003 (9)
Bi11—Bi21iv3.616 (3)Br21a—Br21ai4.066
Bi11—Bi313.309 (3)Br21a—Br21aii4.066
Bi11—Bi31ii3.309 (3)Br21a—Br21bi4.101 (6)
Bi11—Ni112.730 (5)Br21a—Br21bii4.101 (6)
Bi11—Ni11ii2.730 (5)Br21a—Br31a4.15 (4)
Bi11—Ni11iii2.843 (9)Br21a—Br41ai4.135 (19)
Bi11—Br11iii3.257 (8)Br21a—Br41a4.135 (19)
Bi11—Br32av3.871 (14)Br21a—Br41axii4.135 (19)
Bi11—Br32avi3.871 (14)Br21a—Br41axi4.135 (19)
Bi11—Br32bv3.639 (7)Br21a—Br41bi3.634 (18)
Bi11—Br32bvi3.639 (7)Br21a—Br41b3.634 (18)
Bi11—Br42av3.886 (16)Br21a—Br41bxii3.634 (18)
Bi11—Br42bv4.020 (16)Br21a—Br41bxi3.634 (18)
Bi21—Bi21i4.066Br21b—Br21bi4.066
Bi21—Bi21ii4.066Br21b—Br21bii4.066
Bi21—Bi313.247 (3)Br21b—Br41bi3.96 (3)
Bi21—Bi31ii3.247 (3)Br21b—Br41b3.96 (3)
Bi21—Ni112.778 (4)Br21b—Br41bxii3.96 (3)
Bi21—Ni11ii2.778 (4)Br21b—Br41bxi3.96 (3)
Bi21—Ni11iii2.782 (8)Br31a—Br31ai4.066
Bi21—Br113.403 (6)Br31a—Br31aii4.066
Bi21—Br11ii3.403 (6)Br31a—Br41ai4.103 (18)
Bi21—Br21b3.90 (2)Br31a—Br41a4.103 (18)
Bi21—Br21bii3.90 (2)Br31a—Br41axii4.103 (18)
Bi31—Bi31i4.066Br31a—Br41axi4.103 (18)
Bi31—Bi31ii4.066Br31a—Br41bi3.662 (17)
Bi31—Ni112.681 (10)Br31a—Br41b3.662 (17)
Bi31—Br21a3.905 (5)Br31a—Br41bxii3.662 (17)
Bi31—Br21b3.845 (3)Br31a—Br41bxi3.662 (17)
Bi31—Br41ai3.586 (16)Br31a—Br12i4.02 (3)
Bi31—Br41a3.586 (16)Br31a—Br124.02 (3)
Bi31—Br41bi3.790 (12)Br31b—Br31bi4.066
Bi31—Br41b3.790 (12)Br31b—Br31bii4.066
Bi31—Br42avii3.557 (12)Br31b—Br12i3.14 (3)
Bi31—Br42av3.557 (12)Br31b—Br123.14 (3)
Bi31—Br42bvii4.064 (11)Br41a—Br41ai4.066
Bi31—Br42bv4.064 (11)Br41a—Br41aii4.066
Ni11—Ni11i4.066Br41a—Br41bi4.128 (3)
Ni11—Ni11ii4.066Br41a—Br41bii4.128 (3)
Ni11—Ni11viii2.523 (8)Br41a—Br42av2.945 (18)
Ni11—Ni11iii2.523 (8)Br41a—Br42bv3.687 (16)
Bi12—Bi12i4.066Br41b—Br41bi4.066
Bi12—Bi12ii4.066Br41b—Br41bii4.066
Bi12—Bi223.425 (3)Br41b—Br42av3.635 (17)
Bi12—Bi22v3.571 (4)Br12—Br12i4.066
Bi12—Bi22vi3.571 (4)Br12—Br12ii4.066
Bi12—Bi323.318 (3)Br12—Br22a3.89 (3)
Bi12—Bi32ii3.318 (3)Br12—Br22b2.97 (3)
Bi12—Ni122.745 (5)Bi42a—Bi42ai4.066
Bi12—Ni12ii2.745 (5)Bi42a—Bi42aii4.066
Bi12—Ni12v2.784 (9)Bi42a—Br22ai2.960 (15)
Bi12—Br31a3.859 (11)Bi42a—Br22a2.960 (15)
Bi12—Br31aii3.859 (11)Bi42a—Br22bi3.68 (2)
Bi12—Br31b3.512 (5)Bi42a—Br22b3.68 (2)
Bi12—Br31bii3.512 (5)Bi42a—Br32ai2.91 (2)
Bi12—Br41a3.78 (2)Bi42a—Br32a2.91 (2)
Bi12—Br41b3.875 (14)Bi42a—Br32bi3.344 (18)
Bi12—Br123.277 (13)Bi42a—Br32b3.344 (18)
Bi22—Bi22i4.066Bi42a—Br42a2.769 (12)
Bi22—Bi22ii4.066Bi42a—Br42axii2.769 (12)
Bi22—Bi323.250 (4)Bi42b—Bi42bi4.066
Bi22—Bi32ii3.250 (4)Bi42b—Bi42bii4.066
Bi22—Ni122.771 (5)Bi42b—Br22b2.98 (3)
Bi22—Ni12ii2.771 (5)Bi42b—Br32b2.75 (2)
Bi22—Ni12v2.792 (9)Bi42b—Br42a3.436 (10)
Bi22—Br12v3.348 (9)Bi42b—Br42aii3.436 (10)
Bi22—Br12vi3.348 (9)Bi42b—Br42axii3.436 (10)
Bi22—Br22av4.139 (13)Bi42b—Br42axi3.436 (10)
Bi22—Br22avi4.139 (13)Bi42b—Br42b2.854 (7)
Bi22—Br22bv3.606 (12)Bi42b—Br42bii2.854 (7)
Bi22—Br22bvi3.606 (12)Bi42b—Br42bxii2.854 (7)
Bi32—Bi32i4.066Bi42b—Br42bxi2.854 (7)
Bi32—Bi32ii4.066Br22a—Br22ai4.066
Bi32—Ni122.665 (10)Br22a—Br22aii4.066
Bi32—Br41ai3.465 (14)Br22a—Br22bi4.169 (7)
Bi32—Br41a3.465 (14)Br22a—Br22bii4.169 (7)
Bi32—Br41bi3.927 (11)Br22a—Br42a4.050 (16)
Bi32—Br41b3.927 (11)Br22a—Br42aii4.050 (16)
Bi32—Br22av3.817 (4)Br22a—Br42axii4.050 (16)
Bi32—Br22bv3.787 (4)Br22a—Br42axi4.050 (16)
Bi32—Br42avii3.549 (13)Br22a—Br42b3.533 (16)
Bi32—Br42av3.549 (13)Br22a—Br42bii3.533 (16)
Bi32—Br42bvii3.792 (13)Br22a—Br42bxii3.533 (16)
Bi32—Br42bv3.792 (13)Br22a—Br42bxi3.533 (16)
Ni12—Ni12i4.066Br22b—Br22bi4.066
Ni12—Ni12ii4.066Br22b—Br22bii4.066
Ni12—Ni12vii2.505 (8)Br22b—Br42b4.14 (2)
Ni12—Ni12v2.505 (8)Br22b—Br42bii4.14 (2)
Br11—Br11i4.066Br22b—Br42bxii4.14 (2)
Br11—Br11ii4.066Br22b—Br42bxi4.14 (2)
Br11—Br21a4.05 (3)Br32a—Br32ai4.066
Br11—Br21b3.51 (4)Br32a—Br32aii4.066
Br11—Br32aix4.08 (3)Br32a—Br32bi4.107 (5)
Br11—Br32ax4.08 (3)Br32a—Br32bii4.107 (5)
Br11—Br32bix3.59 (2)Br32a—Br42a4.017 (19)
Br11—Br32bx3.59 (2)Br32a—Br42aii4.017 (19)
Bi41a—Bi41ai4.066Br32a—Br42axii4.017 (19)
Bi41a—Bi41aii4.066Br32a—Br42axi4.017 (19)
Bi41a—Br21a2.88 (2)Br32a—Br42b3.57 (2)
Bi41a—Br21aii2.88 (2)Br32a—Br42bii3.57 (2)
Bi41a—Br21b3.28 (3)Br32a—Br42bxii3.57 (2)
Bi41a—Br21bii3.28 (3)Br32a—Br42bxi3.57 (2)
Bi41a—Br31a2.926 (18)Br32b—Br32bi4.066
Bi41a—Br31aii2.926 (18)Br32b—Br32bii4.066
Bi41a—Br31b3.76 (2)Br32b—Br42b3.944 (19)
Bi41a—Br31bii3.76 (2)Br32b—Br42bii3.944 (19)
Bi41a—Br41a2.922 (13)Br32b—Br42bxii3.944 (19)
Bi41a—Br41axi2.922 (13)Br32b—Br42bxi3.944 (19)
Bi41b—Bi41bi4.066Br42a—Br42ai4.066
Bi41b—Bi41bii4.066Br42a—Br42aii4.066
Bi41b—Br21b2.67 (4)Br42a—Br42bi4.138 (3)
Bi41b—Br31b3.07 (3)Br42a—Br42bii4.138 (3)
Bi41b—Br41ai3.559 (10)Br42b—Br42bi4.066
Bi41b—Br41a3.559 (10)Br42b—Br42bii4.066
Bi41b—Br41axii3.559 (10)Br42b—Br42bxii4.005 (14)
Bi41b—Br41axi3.559 (10)
Symmetry codes: (i) x1, y, z; (ii) x+1, y, z; (iii) x+1, y, z+1; (iv) x+2, y, z+1; (v) x+1, y+1, z+1; (vi) x+2, y+1, z+1; (vii) x, y+1, z+1; (viii) x, y, z+1; (ix) x1, y1, z; (x) x, y1, z; (xi) x+3/2, y, z+1/2; (xii) x+1/2, y, z+1/2.
Selected bond lengths (Å) for (Bi7Ni2Br5simplified) top
Bi1—Bi23.4086 (12)Br1—Br2a3.980 (10)
Bi1—Bi2i3.5965 (13)Br1—Br2aiii3.980 (10)
Bi1—Bi2ii3.5965 (13)Br1—Br2b3.29 (2)
Bi1—Bi33.3128 (12)Br1—Br2biii3.29 (2)
Bi1—Bi3iii3.3128 (12)Br1—Br3aviii3.897 (12)
Bi1—Ni2.737 (2)Br1—Br3bviii3.08 (3)
Bi1—Niiii2.737 (2)Bi4a—Br2a2.971 (8)
Bi1—Nii2.814 (3)Bi4a—Br2aiii2.971 (8)
Bi1—Br13.267 (4)Bi4a—Br2b3.63 (2)
Bi1—Br2a3.830 (4)Bi4a—Br2biii3.63 (2)
Bi1—Br2aiii3.830 (4)Bi4a—Br3a2.971 (7)
Bi1—Br2b3.541 (7)Bi4a—Br3aiii2.971 (7)
Bi1—Br2biii3.541 (7)Bi4a—Br3b3.61 (2)
Bi1—Br4a3.839 (8)Bi4a—Br3biii3.61 (2)
Bi1—Br4b3.946 (8)Bi4a—Br4a2.826 (7)
Bi2—Bi33.2477 (13)Bi4a—Br4aix2.826 (7)
Bi2—Bi3iii3.2477 (13)Bi4b—Br2b3.02 (3)
Bi2—Ni2.7749 (19)Bi4b—Br3b2.97 (3)
Bi2—Niiii2.7749 (19)Bi4b—Br4avi3.481 (5)
Bi2—Nii2.785 (3)Bi4b—Br4a3.481 (5)
Bi2—Br1i3.378 (3)Bi4b—Br4ax3.481 (5)
Bi2—Br1ii3.378 (3)Bi4b—Br4aix3.481 (5)
Bi2—Br3biv3.663 (14)Bi4b—Br4bvi2.923 (5)
Bi2—Br3bv3.663 (14)Bi4b—Br4b2.923 (5)
Bi3—Ni2.676 (4)Bi4b—Br4bx2.923 (5)
Bi3—Br3aiv3.8525 (18)Bi4b—Br4bix2.923 (5)
Bi3—Br3biv3.818 (2)Br2a—Br4bvi3.657 (8)
Bi3—Br4avi3.523 (6)Br2a—Br4b3.657 (8)
Bi3—Br4a3.523 (6)Br2a—Br4bx3.657 (8)
Bi3—Br4aiv3.565 (6)Br2a—Br4bix3.657 (8)
Bi3—Br4av3.565 (6)Br3a—Br4bvi3.620 (8)
Bi3—Br4bvi3.994 (6)Br3a—Br4b3.620 (8)
Bi3—Br4b3.994 (6)Br3a—Br4bx3.620 (8)
Bi3—Br4biv3.794 (6)Br3a—Br4bix3.620 (8)
Bi3—Br4bv3.794 (6)Br4a—Br4av2.979 (9)
Ni—Nivii2.513 (3)Br4a—Br4bv3.684 (9)
Ni—Nii2.513 (3)
Symmetry codes: (i) x+1/2, y+1/2, z+1; (ii) x+3/2, y+1/2, z+1; (iii) x+1, y, z; (iv) x, y+1, z+1; (v) x+1, y+1, z+1; (vi) x1, y, z; (vii) x1/2, y+1/2, z+1; (viii) x+1/2, y1/2, z; (ix) x, y, z+1/2; (x) x1, y, z+1/2.
 

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