Superspace description of the modulated structure of the metal-salt-hybride Bi7-δNi2Br5-2δ (δ=1/9)
Authors:Ruck, Michael; Wahl, Bernhard
Journal:Acta Crystallographica, Section B 65 593-599 (2009)
DOI:https://doi.org/10.1107/S0108768109029760
B-IncStrDB ID: RfsDspEBGev Entry date: 2022-01-22 Last revision: 2022-01-22
Bi7Ni2Br5average
Chemical data
Structural Formula Sum: Bi6.889 Br4.778 Ni2 [ Help ]
Formula weight: 1938.8 Da [ Help ]
Crystallographic data and experimental details
Crystal system: orthorhombic [ Help ]
Space group name (H-M): P m n m [ Help ]
Space group name (Hall): -P -2yca;-2zc [ Help ]
Symmetry operations of the space group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x,y,z |
| 2 | 1/2+x,-y,1/2+z |
| 3 | x,y,1/2-z |
| 4 | 1/2+x,-y,-z |
| 5 | -x,-y,-z |
| 6 | 1/2-x,y,1/2-z |
| 7 | -x,-y,1/2+z |
| 8 | 1/2-x,y,z |
a: 4.0660(4) Å [ Help ]
b: 23.305(3) Å [ Help ]
c: 17.130(2) Å [ Help ]
α: 90.00 ° [ Help ]
β: 90.00 ° [ Help ]
γ: 90.00 ° [ Help ]
Volume: 1623.2(3) Å3 [ Help ]
Z: 4 [ Help ]
Cell determination reflection Nb.: 14269 [ Help ]
θ(min) for cell determination: 1.75 ° [ Help ]
θ(max) for cell determination: 24.51 ° [ Help ]
Cell measurement temperature: 293.0(10) K [ Help ]
μ: 88.427 mm-1 [ Help ]
Absorption correction type: numerical [ Help ]
Absorption correction remarks: Microscopic crystal description optimized with XShape 1.06 (Stoe, 1999) [ Help ]
Minimum transmission factor: 0.02 [ Help ]
Maximum transmission factor: 0.204 [ Help ]
Refinement details
Total nb. of reflections: 1631 [ Help ]
Nb. of observed reflections: 1075 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: Fsqd [ Help ]
R(all): 0.0882 [ Help ]
R(obs): 0.0596 [ Help ]
wR(obs): 0.0839 [ Help ]
wR(all): 0.0853 [ Help ]
S(all): 6.06 [ Help ]
Nb. of reflections: 1631 [ Help ]
Nb. of parameters: 105 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(I)+0.000025I2) [ Help ]
Δ/σ(max): 0.0002 [ Help ]
Δ/σ(mean): 0.0000 [ Help ]
Δρ(max): 2.17 e_Å-3 [ Help ]
Δρ(min): -2.30 e_Å-3 [ Help ]
Extinction method: none [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom symbol | Atom site label | x | y | z | Uiso/equiv | ADP type | Coords from (d)iffraction or (c)alculated | Coords restraints or constraints | Occupancy | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Bi | Bi11 | 0.75 | 0.07204(13) | 0.58899(11) | 0.0222(9) | Uani | d | . | 0.5 | . | . |
| Bi | Bi21 | 0.75 | 0.05552(13) | 0.39189(10) | 0.0218(8) | Uani | d | . | 0.5 | . | . |
| Bi | Bi31 | 0.25 | 0.14575(15) | 0.47422(14) | 0.0349(10) | Uani | d | . | 0.5 | . | . |
| Ni | Ni11 | 0.25 | 0.0320(4) | 0.4977(3) | 0.021(3) | Uani | d | . | 0.5 | . | . |
| Bi | Bi12 | 0.75 | 0.42826(13) | 0.41255(11) | 0.0260(9) | Uani | d | . | 0.5 | . | . |
| Bi | Bi22 | 0.75 | 0.44695(15) | 0.61086(12) | 0.0324(10) | Uani | d | . | 0.5 | . | . |
| Bi | Bi32 | 0.25 | 0.35592(16) | 0.52982(16) | 0.0486(13) | Uani | d | . | 0.5 | . | . |
| Ni | Ni12 | 0.25 | 0.4688(4) | 0.5050(4) | 0.022(3) | Uani | d | . | 0.5 | . | . |
| Br | Br11 | 0.25 | 0.0023(6) | 0.25 | 0.0468(16) | Uani | d | . | 0.5 | . | . |
| Bi | Bi41a | 0.75 | 0.2635(4) | 0.25 | 0.044(4) | Uani | d | . | 0.273(11) | . | . |
| Bi | Bi41b | 0.25 | 0.2677(6) | 0.25 | 0.044(5) | Uani | d | . | 0.169(9) | . | . |
| Br | Br21a | 0.25 | 0.1759(11) | 0.25 | 0.042(2) | Uani | d | . | 0.282(12) | . | . |
| Br | Br21b | 0.25 | 0.1529(15) | 0.25 | 0.042(2) | Uani | d | . | 0.218(12) | . | . |
| Br | Br31a | 0.25 | 0.3538(10) | 0.25 | 0.039(2) | Uani | d | . | 0.282(12) | . | . |
| Br | Br31b | 0.25 | 0.3995(10) | 0.25 | 0.039(2) | Uani | d | . | 0.1652 | . | . |
| Br | Br41a | 0.75 | 0.2662(9) | 0.4205(7) | 0.0414(13) | Uani | d | . | 0.218(10) | . | . |
| Br | Br41b | 0.75 | 0.2638(6) | 0.3789(7) | 0.0414(13) | Uani | d | . | 0.267 | . | . |
| Br | Br12 | 0.75 | 0.5024(10) | 0.25 | 0.0468(16) | Uani | d | . | 0.312(12) | . | . |
| Bi | Bi42a | 0.25 | 0.7614(4) | 0.25 | 0.042(5) | Uani | d | . | 0.219(11) | . | . |
| Bi | Bi42b | 0.75 | 0.7574(4) | 0.25 | 0.043(3) | Uani | d | . | 0.225(9) | . | . |
| Br | Br22a | 0.75 | 0.6691(8) | 0.25 | 0.042(2) | Uani | d | . | 0.312(11) | . | . |
| Br | Br22b | 0.75 | 0.6297(11) | 0.25 | 0.042(2) | Uani | d | . | 0.19(2) | . | . |
| Br | Br32a | 0.75 | 0.8506(12) | 0.25 | 0.039(2) | Uani | d | . | 0.312(11) | . | . |
| Br | Br32b | 0.75 | 0.8754(9) | 0.25 | 0.039(2) | Uani | d | . | 0.271(16) | . | . |
| Br | Br42a | 0.25 | 0.7612(7) | 0.4116(7) | 0.0414(13) | Uani | d | . | 0.270(9) | . | . |
| Br | Br42b | 0.25 | 0.7585(7) | 0.3669(6) | 0.0414(13) | Uani | d | . | 0.245(13) | . | . |
ADP components: (Show/hide table) [ Help ]
| Atom site label | U11 | U22 | U33 | U12 | U13 | U23 | Atom site symbol |
|---|---|---|---|---|---|---|---|
| Bi11 | 0.0176(19) | 0.0290(16) | 0.0200(8) | 0 | 0 | -0.0049(10) | Bi |
| Bi21 | 0.0207(18) | 0.0306(15) | 0.0141(7) | 0 | 0 | 0.0029(9) | Bi |
| Bi31 | 0.040(2) | 0.0227(15) | 0.0424(11) | 0 | 0 | 0.0025(11) | Bi |
| Ni11 | 0.029(6) | 0.022(5) | 0.014(2) | 0 | 0 | 0.003(3) | Ni |
| Bi12 | 0.023(2) | 0.0329(17) | 0.0221(8) | 0 | 0 | -0.0037(11) | Bi |
| Bi22 | 0.0177(19) | 0.052(2) | 0.0280(9) | 0 | 0 | 0.0106(12) | Bi |
| Bi32 | 0.062(3) | 0.0292(18) | 0.0545(14) | 0 | 0 | 0.0126(14) | Bi |
| Ni12 | 0.005(5) | 0.023(5) | 0.040(3) | 0 | 0 | -0.003(3) | Ni |
| Br11 | 0.047(3) | 0.068(3) | 0.0250(18) | 0 | 0 | 0 | Br |
| Bi41a | 0.073(10) | 0.040(6) | 0.020(4) | 0 | 0 | 0 | Bi |
| Bi41b | 0.088(13) | 0.029(6) | 0.017(5) | 0 | 0 | 0 | Bi |
| Br21a | 0.048(3) | 0.032(6) | 0.0465(19) | 0 | 0 | 0 | Br |
| Br21b | 0.048(3) | 0.032(6) | 0.0465(19) | 0 | 0 | 0 | Br |
| Br31a | 0.039(3) | 0.036(6) | 0.0430(18) | 0 | 0 | 0 | Br |
| Br31b | 0.039(3) | 0.036(6) | 0.0430(18) | 0 | 0 | 0 | Br |
| Br41a | 0.050(2) | 0.055(2) | 0.019(2) | 0 | 0 | -0.003(3) | Br |
| Br41b | 0.050(2) | 0.055(2) | 0.019(2) | 0 | 0 | -0.003(3) | Br |
| Br12 | 0.047(3) | 0.068(3) | 0.0250(18) | 0 | 0 | 0 | Br |
| Bi42a | 0.085(14) | 0.015(6) | 0.026(5) | 0 | 0 | 0 | Bi |
| Bi42b | 0.065(8) | 0.037(5) | 0.028(4) | 0 | 0 | 0 | Bi |
| Br22a | 0.048(3) | 0.032(6) | 0.0465(19) | 0 | 0 | 0 | Br |
| Br22b | 0.048(3) | 0.032(6) | 0.0465(19) | 0 | 0 | 0 | Br |
| Br32a | 0.039(3) | 0.036(6) | 0.0430(18) | 0 | 0 | 0 | Br |
| Br32b | 0.039(3) | 0.036(6) | 0.0430(18) | 0 | 0 | 0 | Br |
| Br42a | 0.050(2) | 0.055(2) | 0.019(2) | 0 | 0 | -0.003(3) | Br |
| Br42b | 0.050(2) | 0.055(2) | 0.019(2) | 0 | 0 | -0.003(3) | Br |
Bi7Ni2Br5mod
Chemical data
Structural Formula Sum: Bi6.889 Br4.778 Ni2 [ Help ]
Formula weight: 1938.8 Da [ Help ]
Crystallographic data and experimental details
Crystal system: orthorhombic [ Help ]
Superspace group name: Xmnm(α00)00s [ Help ]
Symmetry operations of the superspace group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 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 |
a: 4.0660(4) Å [ Help ]
b: 46.610(5) Å [ Help ]
c: 17.1299(15) Å [ Help ]
α: 90 ° [ Help ]
β: 90 ° [ Help ]
γ: 90 ° [ Help ]
Volume: 3246.4(5) Å3 [ Help ]
Z: 8 [ Help ]
Cell determination reflection Nb.: 14269 [ Help ]
θ(min) for cell determination: 1.75 ° [ Help ]
θ(max) for cell determination: 24.51 ° [ Help ]
Cell measurement temperature: 293.0(10) K [ Help ]
Modulation dimension: 1 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.11111 | 0.00000 | 0.00000 |
μ: 88.43 mm-1 [ Help ]
Absorption correction type: numerical [ Help ]
Absorption correction remarks: (Jana2000; Petricek, Dusek & Palatinus, 2000) [ Help ]
Minimum transmission factor: 0.02 [ Help ]
Maximum transmission factor: 0.204 [ Help ]
Refinement details
Refinement remarks: 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. [ Help ]
Total nb. of reflections: 7264 [ Help ]
Nb. of observed reflections: 2724 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: Fsqd [ Help ]
R(all): 0.1659 [ Help ]
R(obs): 0.0695 [ Help ]
wR(obs): 0.0870 [ Help ]
wR(all): 0.0899 [ Help ]
S(all): 3.18 [ Help ]
Nb. of reflections: 7264 [ Help ]
Nb. of parameters: 213 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(I)+0.000025I2) [ Help ]
Δ/σ(max): 0.0014 [ Help ]
Δ/σ(mean): 0.0001 [ Help ]
Δρ(max): 9.13 e_Å-3 [ Help ]
Δρ(min): -9.18 e_Å-3 [ Help ]
Extinction method: none [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom symbol | Atom site label | x | y | z | Uiso/equiv | ADP type | Coords from (d)iffraction or (c)alculated | Coords restraints or constraints | Occupancy | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Bi | Bi11 | 0.75 | 0.03594(3) | 0.58915(5) | 0.0211(4) | Uani | d | . | 1 | . | . |
| Bi | Bi21 | 0.75 | 0.02775(3) | 0.39177(5) | 0.0207(4) | Uani | d | . | 1 | . | . |
| Bi | Bi31 | 0.25 | 0.07282(4) | 0.47440(7) | 0.0339(5) | Uani | d | . | 1 | . | . |
| Ni | Ni11 | 0.25 | 0.01602(11) | 0.49796(18) | 0.0212(3) | Uani | d | . | 1 | . | . |
| Bi | Bi12 | 0.75 | 0.21399(3) | 0.41278(6) | 0.0246(4) | Uani | d | . | 1 | . | . |
| Bi | Bi22 | 0.75 | 0.22365(4) | 0.61083(6) | 0.0273(4) | Uani | d | . | 1 | . | . |
| Bi | Bi32 | 0.25 | 0.17796(4) | 0.53016(7) | 0.0419(6) | Uani | d | . | 1 | . | . |
| Ni | Ni12 | 0.25 | 0.23442(11) | 0.50508(18) | 0.0212(3) | Uani | d | . | 1 | . | . |
| Br | Br11 | 0.25 | 0.00132(14) | 0.25 | 0.0375(19) | Uani | d | . | 1 | . | . |
| Bi | Bi41a | 0.75 | 0.13189(6) | 0.25 | 0.0279(9) | Uani | d | . | 1 | . | . |
| Bi | Bi41b | 0.25 | 0.13428(8) | 0.25 | 0.0233(15) | Uani | d | . | 1 | . | . |
| Br | Br21a | 0.25 | 0.08685(19) | 0.25 | 0.046(2) | Uani | d | . | 1 | . | . |
| Br | Br21b | 0.25 | 0.0761(3) | 0.25 | 0.046(2) | Uani | d | . | 1 | . | . |
| Br | Br31a | 0.25 | 0.17822(19) | 0.25 | 0.045(3) | Uani | d | . | 1 | . | . |
| Br | Br31b | 0.25 | 0.1999(2) | 0.25 | 0.045(3) | Uani | d | . | 1 | . | . |
| Br | Br41a | 0.75 | 0.13176(15) | 0.4127(3) | 0.0453(16) | Uani | d | . | 1 | . | . |
| Br | Br41b | 0.75 | 0.13313(19) | 0.3729(4) | 0.0453(16) | Uani | d | . | 1 | . | . |
| Br | Br12 | 0.75 | 0.2509(2) | 0.25 | 0.035(3) | Uani | d | . | 1 | . | . |
| Bi | Bi42a | 0.25 | 0.38047(7) | 0.25 | 0.0251(12) | Uani | d | . | 1 | . | . |
| Bi | Bi42b | 0.75 | 0.37836(7) | 0.25 | 0.0282(11) | Uani | d | . | 1 | . | . |
| Br | Br22a | 0.75 | 0.3349(2) | 0.25 | 0.0330(19) | Uani | d | . | 1 | . | . |
| Br | Br22b | 0.75 | 0.3156(2) | 0.25 | 0.0330(19) | Uani | d | . | 1 | . | . |
| Br | Br32a | 0.75 | 0.42474(18) | 0.25 | 0.0246(15) | Uani | d | . | 1 | . | . |
| Br | Br32b | 0.75 | 0.43808(19) | 0.25 | 0.0246(15) | Uani | d | . | 1 | . | . |
| Br | Br42a | 0.25 | 0.38159(17) | 0.4170(3) | 0.0362(15) | Uani | d | . | 1 | . | . |
| Br | Br42b | 0.25 | 0.37878(13) | 0.3726(3) | 0.0362(15) | Uani | d | . | 1 | . | . |
ADP components: (Show/hide table) [ Help ]
| Atom site label | U11 | U22 | U33 | U12 | U13 | U23 | Atom site symbol |
|---|---|---|---|---|---|---|---|
| Bi11 | 0.0173(8) | 0.0283(8) | 0.0176(4) | 0 | 0 | -0.0026(5) | Bi |
| Bi21 | 0.0176(8) | 0.0314(7) | 0.0132(4) | 0 | 0 | 0.0039(5) | Bi |
| Bi31 | 0.0432(12) | 0.0227(8) | 0.0357(5) | 0 | 0 | 0.0036(6) | Bi |
| Ni11 | 0.0154(6) | 0.0232(7) | 0.0251(5) | 0 | 0 | 0.0009(5) | Ni |
| Bi12 | 0.0219(9) | 0.0290(8) | 0.0229(4) | 0 | 0 | -0.0054(5) | Bi |
| Bi22 | 0.0208(9) | 0.0335(9) | 0.0275(5) | 0 | 0 | 0.0059(6) | Bi |
| Bi32 | 0.0554(15) | 0.0248(9) | 0.0454(6) | 0 | 0 | 0.0044(7) | Bi |
| Ni12 | 0.0154(6) | 0.0232(7) | 0.0251(5) | 0 | 0 | 0.0009(5) | Ni |
| Br11 | 0.047(4) | 0.043(4) | 0.0226(16) | 0 | 0 | 0 | Br |
| Bi41a | 0.028(2) | 0.0340(17) | 0.0214(9) | 0 | 0 | 0 | Bi |
| Bi41b | 0.026(4) | 0.0248(19) | 0.0194(13) | 0 | 0 | 0 | Bi |
| Br21a | 0.048(5) | 0.023(4) | 0.066(3) | 0 | 0 | 0 | Br |
| Br21b | 0.048(5) | 0.023(4) | 0.066(3) | 0 | 0 | 0 | Br |
| Br31a | 0.052(5) | 0.019(5) | 0.065(3) | 0 | 0 | 0 | Br |
| Br31b | 0.052(5) | 0.019(5) | 0.065(3) | 0 | 0 | 0 | Br |
| Br41a | 0.052(3) | 0.053(3) | 0.0312(18) | 0 | 0 | 0.0013(17) | Br |
| Br41b | 0.052(3) | 0.053(3) | 0.0312(18) | 0 | 0 | 0.0013(17) | Br |
| Br12 | 0.040(6) | 0.042(5) | 0.023(3) | 0 | 0 | 0 | Br |
| Bi42a | 0.026(3) | 0.0229(18) | 0.0267(12) | 0 | 0 | 0 | Bi |
| Bi42b | 0.031(3) | 0.0301(16) | 0.0234(11) | 0 | 0 | 0 | Bi |
| Br22a | 0.033(3) | 0.039(4) | 0.0272(17) | 0 | 0 | 0 | Br |
| Br22b | 0.033(3) | 0.039(4) | 0.0272(17) | 0 | 0 | 0 | Br |
| Br32a | 0.017(3) | 0.034(3) | 0.0230(15) | 0 | 0 | 0 | Br |
| Br32b | 0.017(3) | 0.034(3) | 0.0230(15) | 0 | 0 | 0 | Br |
| Br42a | 0.036(3) | 0.052(3) | 0.0207(17) | 0 | 0 | 0.0016(16) | Br |
| Br42b | 0.036(3) | 0.052(3) | 0.0207(17) | 0 | 0 | 0.0016(16) | Br |
Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): (Show/hide table) [ Help ]
| Wave vector code | q_x | q_z |
|---|---|---|
| 1 | 0.11111 | 0.00000 |
| 2 | 0.22222 | 0.00000 |
Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Displacement axis | Wave vector code |
|---|---|---|---|
| Bi11x1 | Bi11 | x | 1 |
| Bi11y1 | Bi11 | y | 1 |
| Bi11z1 | Bi11 | z | 1 |
| Bi11x2 | Bi11 | x | 2 |
| Bi11y2 | Bi11 | y | 2 |
| Bi11z2 | Bi11 | z | 2 |
| Bi21x1 | Bi21 | x | 1 |
| Bi21y1 | Bi21 | y | 1 |
| Bi21z1 | Bi21 | z | 1 |
| Bi21x2 | Bi21 | x | 2 |
| Bi21y2 | Bi21 | y | 2 |
| Bi21z2 | Bi21 | z | 2 |
| Bi31x1 | Bi31 | x | 1 |
| Bi31y1 | Bi31 | y | 1 |
| Bi31z1 | Bi31 | z | 1 |
| Bi31x2 | Bi31 | x | 2 |
| Bi31y2 | Bi31 | y | 2 |
| Bi31z2 | Bi31 | z | 2 |
| Bi12x1 | Bi12 | x | 1 |
| Bi12y1 | Bi12 | y | 1 |
| Bi12z1 | Bi12 | z | 1 |
| Bi12x2 | Bi12 | x | 2 |
| Bi12y2 | Bi12 | y | 2 |
| Bi12z2 | Bi12 | z | 2 |
| Bi22x1 | Bi22 | x | 1 |
| Bi22y1 | Bi22 | y | 1 |
| Bi22z1 | Bi22 | z | 1 |
| Bi22x2 | Bi22 | x | 2 |
| Bi22y2 | Bi22 | y | 2 |
| Bi22z2 | Bi22 | z | 2 |
| Bi32x1 | Bi32 | x | 1 |
| Bi32y1 | Bi32 | y | 1 |
| Bi32z1 | Bi32 | z | 1 |
| Bi32x2 | Bi32 | x | 2 |
| Bi32y2 | Bi32 | y | 2 |
| Bi32z2 | Bi32 | z | 2 |
| Br11x1 | Br11 | x | 1 |
| Br11y1 | Br11 | y | 1 |
| Br11z1 | Br11 | z | 1 |
| Br21ax1 | Br21a | x | 1 |
| Br21ay1 | Br21a | y | 1 |
| Br21az1 | Br21a | z | 1 |
| Br21bx1 | Br21b | x | 1 |
| Br21by1 | Br21b | y | 1 |
| Br21bz1 | Br21b | z | 1 |
| Br31ax1 | Br31a | x | 1 |
| Br31ay1 | Br31a | y | 1 |
| Br31az1 | Br31a | z | 1 |
| Br31bx1 | Br31b | x | 1 |
| Br31by1 | Br31b | y | 1 |
| Br31bz1 | Br31b | z | 1 |
| Br41ax1 | Br41a | x | 1 |
| Br41ay1 | Br41a | y | 1 |
| Br41az1 | Br41a | z | 1 |
| Br41bx1 | Br41b | x | 1 |
| Br41by1 | Br41b | y | 1 |
| Br41bz1 | Br41b | z | 1 |
| Br12x1 | Br12 | x | 1 |
| Br12y1 | Br12 | y | 1 |
| Br12z1 | Br12 | z | 1 |
| Br22ax1 | Br22a | x | 1 |
| Br22ay1 | Br22a | y | 1 |
| Br22az1 | Br22a | z | 1 |
| Br22bx1 | Br22b | x | 1 |
| Br22by1 | Br22b | y | 1 |
| Br22bz1 | Br22b | z | 1 |
| Br32ax1 | Br32a | x | 1 |
| Br32ay1 | Br32a | y | 1 |
| Br32az1 | Br32a | z | 1 |
| Br32bx1 | Br32b | x | 1 |
| Br32by1 | Br32b | y | 1 |
| Br32bz1 | Br32b | z | 1 |
| Br42ax1 | Br42a | x | 1 |
| Br42ay1 | Br42a | y | 1 |
| Br42az1 | Br42a | z | 1 |
| Br42bx1 | Br42b | x | 1 |
| Br42by1 | Br42b | y | 1 |
| Br42bz1 | Br42b | z | 1 |
Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Bi11x1 | 0 | 0.0046(6) |
| Bi11y1 | -0.00043(5) | 0 |
| Bi11z1 | 0.00300(8) | 0 |
| Bi11x2 | 0 | -0.0012(15) |
| Bi11y2 | 0.00001(13) | 0 |
| Bi11z2 | 0.0000(2) | 0 |
| Bi21x1 | 0 | -0.0019(5) |
| Bi21y1 | 0.00117(5) | 0 |
| Bi21z1 | 0.00259(8) | 0 |
| Bi21x2 | 0 | -0.0008(14) |
| Bi21y2 | -0.00006(13) | 0 |
| Bi21z2 | 0.0002(2) | 0 |
| Bi31x1 | 0 | -0.0025(7) |
| Bi31y1 | 0.00036(5) | 0 |
| Bi31z1 | 0.00741(10) | 0 |
| Bi31x2 | 0 | 0.0020(17) |
| Bi31y2 | -0.00011(15) | 0 |
| Bi31z2 | 0.0005(3) | 0 |
| Bi12x1 | 0 | -0.0072(6) |
| Bi12y1 | 0.00209(5) | 0 |
| Bi12z1 | -0.00001(9) | 0 |
| Bi12x2 | 0 | 0.0045(15) |
| Bi12y2 | 0.00018(14) | 0 |
| Bi12z2 | -0.0007(3) | 0 |
| Bi22x1 | 0 | -0.0043(6) |
| Bi22y1 | 0.00376(5) | 0 |
| Bi22z1 | 0.00116(9) | 0 |
| Bi22x2 | 0 | 0.0042(15) |
| Bi22y2 | 0.00021(14) | 0 |
| Bi22z2 | 0.0001(3) | 0 |
| Bi32x1 | 0 | -0.0187(8) |
| Bi32y1 | 0.00215(6) | 0 |
| Bi32z1 | 0.00621(11) | 0 |
| Bi32x2 | 0 | -0.0034(19) |
| Bi32y2 | 0.00006(16) | 0 |
| Bi32z2 | -0.0017(3) | 0 |
| Br11x1 | 0 | 0.001(2) |
| Br11y1 | 0.00528(19) | 0 |
| Br11z1 | 0 | 0 |
| Br21ax1 | 0 | -0.024(3) |
| Br21ay1 | 0.0014(3) | 0 |
| Br21az1 | 0 | 0 |
| Br21bx1 | 0 | -0.032(7) |
| Br21by1 | -0.0013(10) | 0 |
| Br21bz1 | 0 | 0 |
| Br31ax1 | 0 | -0.020(3) |
| Br31ay1 | -0.0031(3) | 0 |
| Br31az1 | 0 | 0 |
| Br31bx1 | 0 | -0.019(6) |
| Br31by1 | -0.0027(6) | 0 |
| Br31bz1 | 0 | 0 |
| Br41ax1 | 0 | 0.016(2) |
| Br41ay1 | 0.0008(4) | 0 |
| Br41az1 | 0.0036(5) | 0 |
| Br41bx1 | 0 | 0.017(3) |
| Br41by1 | 0.0004(6) | 0 |
| Br41bz1 | 0.0005(10) | 0 |
| Br12x1 | 0 | -0.018(3) |
| Br12y1 | -0.0006(4) | 0 |
| Br12z1 | 0 | 0 |
| Br22ax1 | 0 | -0.015(3) |
| Br22ay1 | -0.0004(5) | 0 |
| Br22az1 | 0 | 0 |
| Br22bx1 | 0 | -0.013(4) |
| Br22by1 | -0.0038(4) | 0 |
| Br22bz1 | 0 | 0 |
| Br32ax1 | 0 | -0.010(2) |
| Br32ay1 | 0.0001(4) | 0 |
| Br32az1 | 0 | 0 |
| Br32bx1 | 0 | -0.006(3) |
| Br32by1 | 0.0020(5) | 0 |
| Br32bz1 | 0 | 0 |
| Br42ax1 | 0 | 0.022(2) |
| Br42ay1 | -0.0014(5) | 0 |
| Br42az1 | -0.0019(8) | 0 |
| Br42bx1 | 0 | 0.0230(19) |
| Br42by1 | 0.0001(3) | 0 |
| Br42bz1 | 0.0049(5) | 0 |
Definition of the ADP Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Tensor element | Wave vector code |
|---|---|---|---|
| Bi11U111 | Bi11 | U11 | 1 |
| Bi11U221 | Bi11 | U22 | 1 |
| Bi11U331 | Bi11 | U33 | 1 |
| Bi11U121 | Bi11 | U12 | 1 |
| Bi11U131 | Bi11 | U13 | 1 |
| Bi11U231 | Bi11 | U23 | 1 |
| Bi21U111 | Bi21 | U11 | 1 |
| Bi21U221 | Bi21 | U22 | 1 |
| Bi21U331 | Bi21 | U33 | 1 |
| Bi21U121 | Bi21 | U12 | 1 |
| Bi21U131 | Bi21 | U13 | 1 |
| Bi21U231 | Bi21 | U23 | 1 |
| Bi31U111 | Bi31 | U11 | 1 |
| Bi31U221 | Bi31 | U22 | 1 |
| Bi31U331 | Bi31 | U33 | 1 |
| Bi31U121 | Bi31 | U12 | 1 |
| Bi31U131 | Bi31 | U13 | 1 |
| Bi31U231 | Bi31 | U23 | 1 |
| Bi12U111 | Bi12 | U11 | 1 |
| Bi12U221 | Bi12 | U22 | 1 |
| Bi12U331 | Bi12 | U33 | 1 |
| Bi12U121 | Bi12 | U12 | 1 |
| Bi12U131 | Bi12 | U13 | 1 |
| Bi12U231 | Bi12 | U23 | 1 |
| Bi22U111 | Bi22 | U11 | 1 |
| Bi22U221 | Bi22 | U22 | 1 |
| Bi22U331 | Bi22 | U33 | 1 |
| Bi22U121 | Bi22 | U12 | 1 |
| Bi22U131 | Bi22 | U13 | 1 |
| Bi22U231 | Bi22 | U23 | 1 |
| Bi32U111 | Bi32 | U11 | 1 |
| Bi32U221 | Bi32 | U22 | 1 |
| Bi32U331 | Bi32 | U33 | 1 |
| Bi32U121 | Bi32 | U12 | 1 |
| Bi32U131 | Bi32 | U13 | 1 |
| Bi32U231 | Bi32 | U23 | 1 |
ADP Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Bi11U111 | 0.0007(12) | 0 |
| Bi11U221 | 0.0014(11) | 0 |
| Bi11U331 | -0.0006(7) | 0 |
| Bi11U121 | 0 | 0.0007(11) |
| Bi11U131 | 0 | -0.0008(7) |
| Bi11U231 | -0.0015(8) | 0 |
| Bi21U111 | -0.0004(12) | 0 |
| Bi21U221 | -0.0025(13) | 0 |
| Bi21U331 | -0.0010(7) | 0 |
| Bi21U121 | 0 | -0.0022(11) |
| Bi21U131 | 0 | -0.0006(7) |
| Bi21U231 | -0.0017(8) | 0 |
| Bi31U111 | -0.0038(17) | 0 |
| Bi31U221 | 0.0026(13) | 0 |
| Bi31U331 | -0.0015(10) | 0 |
| Bi31U121 | 0 | -0.0009(13) |
| Bi31U131 | 0 | -0.0050(11) |
| Bi31U231 | -0.0002(9) | 0 |
| Bi12U111 | 0.0003(13) | 0 |
| Bi12U221 | -0.0057(13) | 0 |
| Bi12U331 | -0.0004(8) | 0 |
| Bi12U121 | 0 | 0.0007(11) |
| Bi12U131 | 0 | 0.0008(8) |
| Bi12U231 | 0.0042(8) | 0 |
| Bi22U111 | -0.0005(13) | 0 |
| Bi22U221 | 0.0107(15) | 0 |
| Bi22U331 | 0.0034(8) | 0 |
| Bi22U121 | 0 | -0.0014(13) |
| Bi22U131 | 0 | -0.0006(8) |
| Bi22U231 | 0.0039(9) | 0 |
| Bi32U111 | 0.019(2) | 0 |
| Bi32U221 | 0.0014(14) | 0 |
| Bi32U331 | 0.0017(11) | 0 |
| Bi32U121 | 0 | -0.0011(15) |
| Bi32U131 | 0 | -0.0093(12) |
| Bi32U231 | 0.0067(10) | 0 |
Displacive sawtooth coefficients: (Show/hide table) [ Help ]
| Atom site label | Ax | Ay | Az | Center (x0) | Width |
|---|---|---|---|---|---|
| Bi41a | 0.0821(19) | 0 | 0 | 0 | 0.5556 |
| Bi41b | 0.095(4) | 0 | 0 | 0.5 | 0.3333 |
| Bi42a | 0.102(3) | 0 | 0 | 0 | 0.4444 |
| Bi42b | 0.076(3) | 0 | 0 | 0.5 | 0.4444 |
Occupation crenel coefficients: (Show/hide table) [ Help ]
| Atom site label | Center (x0) | Width |
|---|---|---|
| Br21a | 0 | 0.6667 |
| Br21b | 0.5 | 0.3333 |
| Br31a | 0 | 0.6667 |
| Br31b | 0.5 | 0.3333 |
| Br41a | 0 | 0.5556 |
| Br41b | 0.5 | 0.4444 |
| Br12 | 0 | 0.5556 |
| Br22a | 0 | 0.5556 |
| Br22b | 0.5 | 0.4444 |
| Br32a | 0 | 0.5556 |
| Br32b | 0.5 | 0.4444 |
| Br42a | 0 | 0.4444 |
| Br42b | 0.5 | 0.5556 |
Bi7Ni2Br5simplified
Chemical data
Structural Formula Sum: Bi6.889 Br4.778 Ni2 [ Help ]
Formula weight: 1938.8 Da [ Help ]
Crystallographic data and experimental details
Crystal system: orthorhombic [ Help ]
Space group name (H-M): C m c m [ Help ]
Space group name (Hall): -C -2zc;-2x [ Help ]
Symmetry operations of the space group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x,y,z |
| 2 | x,y,1/2-z |
| 3 | -x,y,z |
| 4 | -x,y,1/2-z |
| 5 | -x,-y,-z |
| 6 | -x,-y,1/2+z |
| 7 | x,-y,-z |
| 8 | x,-y,1/2+z |
| 9 | 1/2+x,1/2+y,z |
| 10 | 1/2+x,1/2+y,1/2-z |
| 11 | 1/2-x,1/2+y,z |
| 12 | 1/2-x,1/2+y,1/2-z |
| 13 | 1/2-x,1/2-y,-z |
| 14 | 1/2-x,1/2-y,1/2+z |
| 15 | 1/2+x,1/2-y,-z |
| 16 | 1/2+x,1/2-y,1/2+z |
a: 4.0660(4) Å [ Help ]
b: 23.305(3) Å [ Help ]
c: 17.130(2) Å [ Help ]
α: 90.00 ° [ Help ]
β: 90.00 ° [ Help ]
γ: 90.00 ° [ Help ]
Volume: 1623.2(3) Å3 [ Help ]
Z: 4 [ Help ]
Cell determination reflection Nb.: 14269 [ Help ]
θ(min) for cell determination: 1.75 ° [ Help ]
θ(max) for cell determination: 24.51 ° [ Help ]
Cell measurement temperature: 293.0(10) K [ Help ]
μ: 88.43 mm-1 [ Help ]
Absorption correction type: numerical [ Help ]
Absorption correction remarks: Microscopic crystal description optimized with XShape 1.06 (Stoe, 1999) [ Help ]
Minimum transmission factor: 0.02 [ Help ]
Maximum transmission factor: 0.204 [ Help ]
Refinement details
Total nb. of reflections: 815 [ Help ]
Nb. of observed reflections: 752 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: Fsqd [ Help ]
R(all): 0.0431 [ Help ]
R(obs): 0.0394 [ Help ]
wR(obs): 0.0781 [ Help ]
wR(all): 0.0781 [ Help ]
S(all): 7.85 [ Help ]
Nb. of reflections: 815 [ Help ]
Nb. of parameters: 56 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(I)+0.000025I2) [ Help ]
Δ/σ(max): 0.0004 [ Help ]
Δ/σ(mean): 0.0000 [ Help ]
Δρ(max): 2.92 e_Å-3 [ Help ]
Δρ(min): -3.05 e_Å-3 [ Help ]
Extinction method: none [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom symbol | Atom site label | x | y | z | Uiso/equiv | ADP type | Coords from (d)iffraction or (c)alculated | Coords restraints or constraints | Occupancy | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Bi | Bi1 | 0.5 | 0.32190(5) | 0.41176(5) | 0.0240(3) | Uani | d | . | 1 | . | . |
| Bi | Bi2 | 0.5 | 0.30445(5) | 0.60932(5) | 0.0271(3) | Uani | d | . | 1 | . | . |
| Bi | Bi3 | 0 | 0.39502(6) | 0.52761(7) | 0.0417(4) | Uani | d | . | 1 | . | . |
| Ni | Ni | 0 | 0.28158(15) | 0.50355(15) | 0.0214(9) | Uani | d | . | 1 | . | . |
| Br | Br1 | 0.5 | 0.2476(3) | 0.25 | 0.047(2) | Uani | d | . | 0.82(2) | . | . |
| Bi | Bi4a | 0.5 | 0.48744(16) | 0.25 | 0.0449(11) | Uani | d | . | 0.502(7) | . | . |
| Bi | Bi4b | 0 | 0.4880(2) | 0.25 | 0.0449(11) | Uani | d | . | 0.381(6) | . | . |
| Br | Br2a | 0 | 0.3945(4) | 0.25 | 0.048(2) | Uani | d | . | 0.732(10) | . | . |
| Br | Br2b | 0 | 0.3585(12) | 0.25 | 0.048(2) | Uani | d | . | 0.268(10) | . | . |
| Br | Br3a | 0 | 0.5804(4) | 0.25 | 0.051(2) | Uani | d | . | 0.732(10) | . | . |
| Br | Br3b | 0 | 0.6156(12) | 0.25 | 0.051(2) | Uani | d | . | 0.268(10) | . | . |
| Br | Br4a | 0.5 | 0.4866(3) | 0.4150(4) | 0.0456(15) | Uani | d | . | 0.5 | . | . |
| Br | Br4b | 0.5 | 0.4888(3) | 0.3726(4) | 0.0456(15) | Uani | d | . | 0.5 | . | . |
ADP components: (Show/hide table) [ Help ]
| Atom site label | U11 | U22 | U33 | U12 | U13 | U23 | Atom site symbol |
|---|---|---|---|---|---|---|---|
| Bi1 | 0.0201(5) | 0.0309(6) | 0.0211(4) | 0 | 0 | 0.0041(4) | Bi |
| Bi2 | 0.0194(6) | 0.0408(7) | 0.0211(4) | 0 | 0 | -0.0068(4) | Bi |
| Bi3 | 0.0496(8) | 0.0262(6) | 0.0493(6) | 0 | 0 | -0.0077(5) | Bi |
| Ni | 0.0158(16) | 0.0222(17) | 0.0261(13) | 0 | 0 | -0.0002(13) | Ni |
| Br1 | 0.048(4) | 0.068(5) | 0.026(3) | 0 | 0 | 0 | Br |
| Bi4a | 0.077(2) | 0.0353(17) | 0.0225(13) | 0 | 0 | 0 | Bi |
| Bi4b | 0.077(2) | 0.0353(17) | 0.0225(13) | 0 | 0 | 0 | Bi |
| Br2a | 0.037(4) | 0.068(6) | 0.040(2) | 0 | 0 | 0 | Br |
| Br2b | 0.037(4) | 0.068(6) | 0.040(2) | 0 | 0 | 0 | Br |
| Br3a | 0.047(4) | 0.060(5) | 0.046(2) | 0 | 0 | 0 | Br |
| Br3b | 0.047(4) | 0.060(5) | 0.046(2) | 0 | 0 | 0 | Br |
| Br4a | 0.050(3) | 0.058(3) | 0.028(3) | 0 | 0 | -0.003(3) | Br |
| Br4b | 0.050(3) | 0.058(3) | 0.028(3) | 0 | 0 | -0.003(3) | Br |