Structure refinement and superspace description of the system Bi2(n+2)MonO6(n+1) (n=3, 4, 5 and 6)
Authors:Bereciartua, P.J.; Zuniga, F.J.; Perez-Mato, J.M.; Petricek, V.; Vila, E.; Castro, A.; Rodriguez-Carvajal, J.; Doyle, S.
Journal:Acta Crystallographica, Section B 68 323-340 (2012)
DOI:https://doi.org/10.1107/S0108768112017478
B-IncStrDB ID: 6402ESgKUu Entry date: 2021-12-12 Last revision: 2021-12-12
bi10mo3o24_3d_phase
Chemical data
Formula moiety: Bi10 Mo3 O24 [ Help ]
Structural Formula Sum: Bi10 Mo3 O24 [ Help ]
Formula weight: 2761.6 Da [ Help ]
Crystallographic data and experimental details
Crystal system: monoclinic [ Help ]
Space group name (H-M): C 1 2 1 [ Help ]
Space group name (Hall): C 2y [ Help ]
Space group nb.: 5 [ Help ]
Symmetry operations of the space group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x,y,z |
| 2 | -x,y,-z |
| 3 | x+1/2,y+1/2,z |
| 4 | -x+1/2,y+1/2,-z |
a: 23.72316(5) Å [ Help ]
b: 5.64745(1) Å [ Help ]
c: 8.68034(2) Å [ Help ]
α: 90 ° [ Help ]
β: 95.8734(1) ° [ Help ]
γ: 90 ° [ Help ]
Volume: 1156.847(4) Å3 [ Help ]
Z: 2 [ Help ]
Cell measurement temperature: 295 K [ Help ]
Refinement details
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(I)+0.001I2) [ Help ]
Δ/σ(max): 0.2161 [ Help ]
Δ/σ(mean): 0.0127 [ Help ]
Nb. of parameters: 89 [ Help ]
S(all): 1.36 [ Help ]
Number of restraints: 7 [ Help ]
Number of constraints: 1 [ Help ]
Matrix type used for the least-squares: full [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | x | y | z | ADP type | Uiso/equiv | Symmetry multiplicity | Occupancy | Coords from (d)iffraction or (c)alculated | Coords restraints or constraints | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bi1 | Bi | 0.24100(7) | 0.0347(7) | 0.8125(2) | Uiso | 0.0095(2) | 4 | 1 | d | ? | ? | ? |
| Bi2 | Bi | 0.30792(9) | 1.0945(8) | 0.4562(2) | Uiso | 0.0095(2) | 4 | 1 | d | ? | ? | ? |
| Bi3 | Bi | 0.14771(8) | 0.0394(8) | 0.2443(2) | Uiso | 0.0095(2) | 4 | 1 | d | ? | ? | ? |
| Bi4 | Bi | 0.07632(8) | 1.0173(9) | 0.5944(2) | Uiso | 0.0095(2) | 4 | 1 | d | ? | ? | ? |
| Bi5 | Bi | 0.46290(8) | 0.0172(8) | 0.6768(2) | Uiso | 0.0095(2) | 4 | 1 | d | ? | ? | ? |
| Mo1 | Mo | 0.3739(1) | 0.0562(8) | 0.0744(3) | Uiso | 0.0097(7) | 4 | 1 | d | ? | ? | ? |
| Mo2 | Mo | 0 | 0 | 0 | Uiso | 0.0097(7) | 2 | 1 | d | ? | ? | ? |
| O1 | O | 0.2209(3) | 0.250(1) | 0.3098(7) | Uiso | 0.0118 | 4 | 1 | d | ? | ? | ? |
| O2 | O | 0.2242(3) | 0.765(1) | 0.3477(7) | Uiso | 0.0118 | 4 | 1 | d | ? | ? | ? |
| O3 | O | 0.1039(3) | 0.248(1) | 0.4054(7) | Uiso | 0.0118 | 4 | 1 | d | ? | ? | ? |
| O4 | O | 0.1079(3) | 0.755(2) | 0.4296(7) | Uiso | 0.0118 | 4 | 1 | d | ? | ? | ? |
| O5 | O | 0 | 0.324(2) | 0.5 | Uiso | 0.0146 | 2 | 1 | d | ? | ? | ? |
| O6 | O | 0 | 0.805(2) | 0.5 | Uiso | 0.0146 | 2 | 1 | d | ? | ? | ? |
| O8 | O | 0.3294(3) | 0.304(1) | 0.0148(8) | Uiso | 0.024(1) | 4 | 1 | d | ? | ? | ? |
| O9 | O | 0.3242(3) | -0.129(1) | 0.1630(8) | Uiso | 0.024(1) | 4 | 1 | d | ? | ? | ? |
| O10 | O | 0.4265(3) | 0.133(1) | 0.2326(7) | Uiso | 0.024(1) | 4 | 1 | d | ? | ? | ? |
| O11 | O | 0.3934(3) | -0.120(1) | -0.0841(8) | Uiso | 0.024(1) | 4 | 1 | d | ? | ? | ? |
| O12 | O | 0.0596(3) | -0.187(2) | 0.0524(7) | Uiso | 0.019(1) | 4 | 1 | d | ? | ? | ? |
| O13 | O | -0.0125(3) | 0.168(1) | 0.1654(7) | Uiso | 0.019(1) | 4 | 1 | d | ? | ? | ? |
| O7 | O | 0.1799(3) | -0.051(1) | 0.6418(8) | Uiso | 0.024(2) | 4 | 1 | d | ? | ? | ? |
bi10mo3o24_ssp_phase
Chemical data
Formula moiety: Bi0.769 Mo0.231 O1.846 [ Help ]
Structural Formula Sum: Bi0.769 Mo0.231 O1.846 [ Help ]
Formula weight: 212.4 Da [ Help ]
Crystallographic data and experimental details
Crystal system: monoclinic [ Help ]
Superspace group name: F2(α0γ)0 [ Help ]
Symmetry operations of the superspace group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x1,x2,x3,x4 |
| 2 | -x1,x2,-x3,-x4 |
| 3 | x1,x2+1/2,x3+1/2,x4 |
| 4 | -x1,x2+1/2,-x3+1/2,-x4 |
| 5 | x1+1/2,x2,x3+1/2,x4 |
| 6 | -x1+1/2,x2,-x3+1/2,-x4 |
| 7 | x1+1/2,x2+1/2,x3,x4 |
| 8 | -x1+1/2,x2+1/2,-x3,-x4 |
a: 5.76634(1) Å [ Help ]
b: 5.64745(1) Å [ Help ]
c: 5.46529(1) Å [ Help ]
α: 90 ° [ Help ]
β: 89.7935(1) ° [ Help ]
γ: 90 ° [ Help ]
Volume: 177.9764(7) Å3 [ Help ]
Modulation dimension: 1 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | -0.153846 | 0.000000 | 0.615385 |
Z: 4 [ Help ]
Cell measurement temperature: 295 K [ Help ]
Refinement details
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(I)+0.001I2) [ Help ]
Δ/σ(max): 0.1264 [ Help ]
Δ/σ(mean): 0.0037 [ Help ]
Nb. of parameters: 87 [ Help ]
S(all): 1.36 [ Help ]
Number of constraints: 3 [ Help ]
Matrix type used for the least-squares: full [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | x | y | z | ADP type | Uiso/equiv | Symmetry multiplicity | Occupancy | Coords from (d)iffraction or (c)alculated | Coords restraints or constraints | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bi | Bi | 0 | 0.041684 | 0 | Uiso | 0.0095(2) | 4 | 0.7692 | d | ? | ? | ? |
| Mo | Mo | 0 | 0.0420(5) | 0 | Uiso | 0.0095(6) | 4 | 0.2308 | d | ? | ? | ? |
| O1 | O | 0.0720(8) | 0.2063(8) | 0.2169(8) | Uiso | 0.026(1) | 8 | 0.2308 | d | ? | ? | ? |
| O2 | O | 0.3330(8) | 0.3717(9) | 0.1576(9) | Uiso | 0.022(1) | 8 | 0.2308 | d | ? | ? | ? |
| O3 | O | 0.25 | 0.319(3) | 0.25 | Uiso | 0.014(1) | 4 | 0.4461 | d | ? | ? | ? |
| O4 | O | 0.25 | 0.8007(9) | 0.25 | Uiso | 0.011(1) | 4 | 0.4769 | d | ? | ? | ? |
Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): (Show/hide table) [ Help ]
| Wave vector code | q_1 |
|---|---|
| 1 | 1 |
| 2 | 2 |
| 3 | 3 |
| 4 | 4 |
| 5 | 5 |
Definition of ortho-harmonics in crenel intervals: (Show/hide table) [ Help ]
| Ortho set id | Center (x0) | Width | Completeness |
|---|---|---|---|
| 1 | 0.500000 | 0.769232 | 0.950000 |
Occupation crenel coefficients: (Show/hide table) [ Help ]
| Atom site label | Center (x0) | Width |
|---|---|---|
| Bi | 0.5 | 0.7692 |
| Mo | 0 | 0.2308 |
| O1 | 0.1224(5) | 0.2308 |
| O2 | 0.0919(6) | 0.2308 |
| O3 | 0.5 | 0.4462 |
| O4 | 0.5 | 0.4769 |
Displacive (translational) Legendre coefficients: (Show/hide table) [ Help ]
| Atom site label | Displacement axis | Polynomial order | Polynomial coeff. |
|---|---|---|---|
| Mo | x | 1 | -0.0614 |
| Mo | y | 1 | 0 |
| Mo | z | 1 | -0.0221 |
| Mo | x | 2 | 0 |
| Mo | y | 2 | 0.0856 |
| Mo | z | 2 | 0 |
| O1 | x | 1 | -0.075(1) |
| O1 | y | 1 | -0.128(1) |
| O1 | z | 1 | 0.094(1) |
| O1 | x | 2 | 0.410(2) |
| O1 | y | 2 | 0.075(2) |
| O1 | z | 2 | -0.036(2) |
| O2 | x | 1 | -0.142(2) |
| O2 | y | 1 | -0.082(2) |
| O2 | z | 1 | -0.472(2) |
| O2 | x | 2 | 0.017(2) |
| O2 | y | 2 | 0.094(2) |
| O2 | z | 2 | 0.435(2) |
| O3 | x | 1 | 0.011(3) |
| O3 | y | 1 | 0 |
| O3 | z | 1 | 0.130(3) |
| O3 | x | 2 | 0 |
| O3 | y | 2 | 0.19(1) |
| O3 | z | 2 | 0 |
| O3 | x | 3 | -0.069(5) |
| O3 | y | 3 | 0 |
| O3 | z | 3 | 0.116(4) |
| O3 | x | 4 | 0 |
| O3 | y | 4 | 0.26(1) |
| O3 | z | 4 | 0 |
| O4 | x | 1 | 0.085(1) |
| O4 | y | 1 | 0 |
| O4 | z | 1 | -0.034(1) |
| O4 | x | 2 | 0 |
| O4 | y | 2 | 0.120(2) |
| O4 | z | 2 | 0 |
| O4 | x | 3 | 0.034(1) |
| O4 | y | 3 | 0 |
| O4 | z | 3 | -0.103(1) |
| O4 | x | 4 | 0 |
| O4 | y | 4 | 0.108(2) |
| O4 | z | 4 | 0 |
| O4 | x | 5 | 0.070(2) |
| O4 | y | 5 | 0 |
| O4 | z | 5 | 0.019(2) |
| O4 | x | 6 | 0 |
| O4 | y | 6 | -0.084(5) |
| O4 | z | 6 | 0 |
Displacive (translational) ortho-harmonics coefficients: (Show/hide table) [ Help ]
| Atom site label | Displacement axis | Ortho set id | Ortho set order | Ortho set coefficient |
|---|---|---|---|---|
| Bi | x | 1 | 1 | -0.02414(8) |
| Bi | y | 1 | 1 | 0 |
| Bi | z | 1 | 1 | 0.02160(9) |
| Bi | x | 1 | 2 | 0 |
| Bi | y | 1 | 2 | -0.0093(1) |
| Bi | z | 1 | 2 | 0 |
| Bi | x | 1 | 3 | -0.0160(1) |
| Bi | y | 1 | 3 | 0 |
| Bi | z | 1 | 3 | 0.0011(1) |
| Bi | x | 1 | 4 | 0 |
| Bi | y | 1 | 4 | 0.0187(1) |
| Bi | z | 1 | 4 | 0 |
| Bi | x | 1 | 5 | -0.0051(2) |
| Bi | y | 1 | 5 | 0 |
| Bi | z | 1 | 5 | 0.0052(2) |
| Bi | x | 1 | 6 | 0 |
| Bi | y | 1 | 6 | -0.0155(2) |
| Bi | z | 1 | 6 | 0 |
| Bi | x | 1 | 7 | -0.0009(2) |
| Bi | y | 1 | 7 | 0 |
| Bi | z | 1 | 7 | 0.0026(2) |
| Bi | x | 1 | 8 | 0 |
| Bi | y | 1 | 8 | 0.0118(2) |
| Bi | z | 1 | 8 | 0 |
| Bi | x | 1 | 9 | 0.0037(3) |
| Bi | y | 1 | 9 | 0 |
| Bi | z | 1 | 9 | -0.0126(3) |
| Bi | x | 1 | 10 | 0 |
| Bi | y | 1 | 10 | 0 |
| Bi | z | 1 | 10 | 0 |
bi14mo5o36_3d_phase
Chemical data
Formula moiety: Bi14 Mo5 O36 [ Help ]
Structural Formula Sum: Bi14 Mo5 O36 [ Help ]
Formula weight: 3981.4 Da [ Help ]
Crystallographic data and experimental details
Crystal system: monoclinic [ Help ]
Space group name (H-M): C 1 2 1 [ Help ]
Space group name (Hall): C 2y [ Help ]
Space group nb.: 5 [ Help ]
Symmetry operations of the space group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x,y,z |
| 2 | -x,y,-z |
| 3 | x+1/2,y+1/2,z |
| 4 | -x+1/2,y+1/2,-z |
a: 34.4733(2) Å [ Help ]
b: 5.64098(3) Å [ Help ]
c: 8.64528(5) Å [ Help ]
α: 90 ° [ Help ]
β: 99.6966(3) ° [ Help ]
γ: 90 ° [ Help ]
Volume: 1657.17(2) Å3 [ Help ]
Z: 2 [ Help ]
Cell measurement temperature: 295 K [ Help ]
Refinement details
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(I)+0.001I2) [ Help ]
Δ/σ(max): 0.0639 [ Help ]
Δ/σ(mean): 0.0023 [ Help ]
Nb. of parameters: 114 [ Help ]
S(all): 1.73 [ Help ]
Number of restraints: 10 [ Help ]
Number of constraints: 1 [ Help ]
Matrix type used for the least-squares: full [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | x | y | z | ADP type | Uiso/equiv | Symmetry multiplicity | Occupancy | Coords from (d)iffraction or (c)alculated | Coords restraints or constraints | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bi1 | Bi | 0.2561(1) | -0.012(2) | 0.1823(5) | Uiso | 0.0125(4) | 4 | 1 | d | ? | ? | ? |
| Bi2 | Bi | 0.2099(1) | -0.059(2) | 0.5325(6) | Uiso | 0.0125(4) | 4 | 1 | d | ? | ? | ? |
| Bi3 | Bi | 0.1791(1) | 0.479(2) | 0.2243(5) | Uiso | 0.0125(4) | 4 | 1 | d | ? | ? | ? |
| Bi4 | Bi | 0.1316(1) | 0.517(2) | 0.5689(6) | Uiso | 0.0125(4) | 4 | 1 | d | ? | ? | ? |
| Bi5 | Bi | 0.1058(1) | 0.009(2) | 0.2720(6) | Uiso | 0.0125(4) | 4 | 1 | d | ? | ? | ? |
| Bi6 | Bi | 0.0504(1) | -0.014(2) | 0.6120(6) | Uiso | 0.0125(4) | 4 | 1 | d | ? | ? | ? |
| Bi7 | Bi | 0.0253(1) | 0.490(2) | 0.3289(6) | Uiso | 0.0125(4) | 4 | 1 | d | ? | ? | ? |
| Mo1 | Mo | 0 | 0 | 0 | Uiso | 0.019(1) | 2 | 1 | d | ? | ? | ? |
| Mo2 | Mo | 0.4210(2) | 0.002(2) | 0.062(1) | Uiso | 0.019(1) | 4 | 1 | d | ? | ? | ? |
| Mo3 | Mo | 0.3377(2) | 0.483(2) | 0.1012(9) | Uiso | 0.019(1) | 4 | 1 | d | ? | ? | ? |
| O1 | O | 0.2305(5) | 0.299(3) | 0.318(2) | Uiso | 0.014(1) | 4 | 1 | d | ? | ? | ? |
| O2 | O | 0.2307(5) | 0.772(4) | 0.338(2) | Uiso | 0.014(1) | 4 | 1 | d | ? | ? | ? |
| O3 | O | 0.1513(5) | 0.287(4) | 0.368(2) | Uiso | 0.014(1) | 4 | 1 | d | ? | ? | ? |
| O4 | O | 0.1542(6) | 0.774(4) | 0.407(2) | Uiso | 0.014(1) | 4 | 1 | d | ? | ? | ? |
| O5 | O | 0.0705(5) | 0.233(4) | 0.437(2) | Uiso | 0.014(1) | 4 | 1 | d | ? | ? | ? |
| O6 | O | 0.0748(5) | 0.735(4) | 0.462(2) | Uiso | 0.014(1) | 4 | 1 | d | ? | ? | ? |
| O7 | O | 0 | 0.296(5) | 0.5 | Uiso | 0.014(1) | 2 | 1 | d | ? | ? | ? |
| O8 | O | 0 | 0.787(5) | 0.5 | Uiso | 0.014(1) | 2 | 1 | d | ? | ? | ? |
| O9 | O | 0.4611(4) | 0.185(4) | 0.138(2) | Uiso | 0.026(1) | 4 | 1 | d | ? | ? | ? |
| O10 | O | 0.4296(6) | -0.140(4) | -0.115(2) | Uiso | 0.026(1) | 4 | 1 | d | ? | ? | ? |
| O11 | O | 0.3849(5) | 0.221(4) | -0.012(2) | Uiso | 0.026(1) | 4 | 1 | d | ? | ? | ? |
| O12 | O | 0.3975(5) | -0.224(3) | 0.164(2) | Uiso | 0.026(1) | 4 | 1 | d | ? | ? | ? |
| O13 | O | 0.3722(5) | 0.397(4) | 0.271(2) | Uiso | 0.026(1) | 4 | 1 | d | ? | ? | ? |
| O14 | O | 0.3422(5) | 0.598(4) | -0.090(1) | Uiso | 0.026(1) | 4 | 1 | d | ? | ? | ? |
| O15 | O | 0.3072(5) | 0.230(3) | 0.046(2) | Uiso | 0.026(1) | 4 | 1 | d | ? | ? | ? |
| O16 | O | 0.3062(4) | 0.685(3) | 0.185(2) | Uiso | 0.026(1) | 4 | 1 | d | ? | ? | ? |
| O17 | O | 0.0353(5) | -0.136(4) | 0.138(2) | Uiso | 0.026(1) | 4 | 1 | d | ? | ? | ? |
| O18 | O | 0.0149(6) | 0.163(3) | -0.155(2) | Uiso | 0.026(1) | 4 | 1 | d | ? | ? | ? |
| O19 | O | 0.2980(4) | 0.066(4) | 0.380(2) | Uiso | 0.014(1) | 4 | 1 | d | ? | ? | ? |
bi14mo5o36_ssp_phase
Chemical data
Formula moiety: Bi0.737 Mo0.263 O1.895 [ Help ]
Structural Formula Sum: Bi0.737 Mo0.263 O1.895 [ Help ]
Formula weight: 209.6 Da [ Help ]
Crystallographic data and experimental details
Crystal system: monoclinic [ Help ]
Superspace group name: F2(α0γ)0 [ Help ]
Symmetry operations of the superspace group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x1,x2,x3,x4 |
| 2 | -x1,x2,-x3,-x4 |
| 3 | x1,x2+1/2,x3+1/2,x4 |
| 4 | -x1,x2+1/2,-x3+1/2,-x4 |
| 5 | x1+1/2,x2,x3+1/2,x4 |
| 6 | -x1+1/2,x2,-x3+1/2,-x4 |
| 7 | x1+1/2,x2+1/2,x3,x4 |
| 8 | -x1+1/2,x2+1/2,-x3,-x4 |
a: 5.66785(3) Å [ Help ]
b: 5.64098(3) Å [ Help ]
c: 5.45603(3) Å [ Help ]
α: 90 ° [ Help ]
β: 89.6677(3) ° [ Help ]
γ: 90 ° [ Help ]
Volume: 174.439(2) Å3 [ Help ]
Modulation dimension: 1 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | -0.105263 | 0.000000 | 0.631579 |
Z: 4 [ Help ]
Cell measurement temperature: 295 K [ Help ]
Refinement details
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(I)+0.001I2) [ Help ]
Δ/σ(max): 0.0975 [ Help ]
Δ/σ(mean): 0.0053 [ Help ]
Nb. of parameters: 116 [ Help ]
S(all): 1.73 [ Help ]
Number of restraints: 2 [ Help ]
Number of constraints: 3 [ Help ]
Matrix type used for the least-squares: full [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | x | y | z | ADP type | Uiso/equiv | Symmetry multiplicity | Occupancy | Coords from (d)iffraction or (c)alculated | Coords restraints or constraints | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bi | Bi | 0 | -0.017(1) | 0 | Uiso | 0.0125(4) | 4 | 0.7368 | d | ? | ? | ? |
| Mo | Mo | 0 | -0.007944 | 0 | Uiso | 0.019(1) | 4 | 0.2632 | d | ? | ? | ? |
| O1 | O | 0.088(2) | -0.169(2) | 0.214(1) | Uiso | 0.018(2) | 8 | 0.2632 | d | ? | ? | ? |
| O2 | O | 0.138(3) | 0.126(3) | -0.347(3) | Uiso | 0.035(3) | 8 | 0.2632 | d | ? | ? | ? |
| O3 | O | 0.25 | 0.223(3) | 0.25 | Uiso | 0.013(2) | 4 | 0.4316 | d | ? | ? | ? |
| O4 | O | 0.25 | 0.63(2) | 0.25 | Uiso | 0.015(3) | 4 | 0.4105 | d | ? | ? | ? |
Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): (Show/hide table) [ Help ]
| Wave vector code | q_1 |
|---|---|
| 1 | 1 |
| 2 | 2 |
| 3 | 3 |
| 4 | 4 |
| 5 | 5 |
| 6 | 6 |
| 7 | 7 |
Definition of ortho-harmonics in crenel intervals: (Show/hide table) [ Help ]
| Ortho set id | Center (x0) | Width | Completeness |
|---|---|---|---|
| 1 | 0.500000 | 0.736842 | 0.950000 |
Occupation crenel coefficients: (Show/hide table) [ Help ]
| Atom site label | Center (x0) | Width |
|---|---|---|
| Bi | 0.5 | 0.7368 |
| Mo | 0 | 0.2632 |
| O1 | 0.1256(8) | 0.2632 |
| O2 | -0.213(2) | 0.2632 |
| O3 | 0.5 | 0.4316 |
| O4 | 0.5 | 0.4105 |
Displacive (translational) Legendre coefficients: (Show/hide table) [ Help ]
| Atom site label | Displacement axis | Polynomial order | Polynomial coeff. |
|---|---|---|---|
| Mo | x | 1 | -0.028(2) |
| Mo | y | 1 | 0 |
| Mo | z | 1 | -0.008(2) |
| Mo | x | 2 | 0 |
| Mo | y | 2 | -0.029(4) |
| Mo | z | 2 | 0 |
| Mo | x | 3 | -0.016(3) |
| Mo | y | 3 | 0 |
| Mo | z | 3 | -0.041(4) |
| Mo | x | 4 | 0 |
| Mo | y | 4 | -0.017(6) |
| Mo | z | 4 | 0 |
| O1 | x | 1 | -0.054(2) |
| O1 | y | 1 | 0.088(2) |
| O1 | z | 1 | 0.081(2) |
| O1 | x | 2 | 0.573(5) |
| O1 | y | 2 | 0.014(5) |
| O1 | z | 2 | 0.029(5) |
| O1 | x | 3 | 0.025(4) |
| O1 | y | 3 | 0.174(4) |
| O1 | z | 3 | 0.186(4) |
| O1 | x | 4 | 0.913(9) |
| O1 | y | 4 | 0.102(9) |
| O1 | z | 4 | 0.112(8) |
| O2 | x | 1 | -0.151(9) |
| O2 | y | 1 | -0.183(8) |
| O2 | z | 1 | -1.045(8) |
| O2 | x | 2 | -0.13(1) |
| O2 | y | 2 | -0.18(1) |
| O2 | z | 2 | -1.242(9) |
| O2 | x | 3 | -0.16(1) |
| O2 | y | 3 | -0.16(1) |
| O2 | z | 3 | -1.34(1) |
| O2 | x | 4 | -0.06(1) |
| O2 | y | 4 | -0.14(1) |
| O2 | z | 4 | -1.069(9) |
| O3 | x | 1 | 0.089(3) |
| O3 | y | 1 | 0 |
| O3 | z | 1 | -0.033(3) |
| O3 | x | 2 | 0 |
| O3 | y | 2 | -0.177(8) |
| O3 | z | 2 | 0 |
| O3 | x | 3 | 0.042(4) |
| O3 | y | 3 | 0 |
| O3 | z | 3 | -0.113(5) |
| O3 | x | 4 | 0 |
| O3 | y | 4 | -0.148(6) |
| O3 | z | 4 | 0 |
| O3 | x | 5 | 0.056(5) |
| O3 | y | 5 | 0 |
| O3 | z | 5 | -0.049(5) |
| O3 | x | 6 | 0 |
| O3 | y | 6 | 0.09(1) |
| O3 | z | 6 | 0 |
| O3 | x | 7 | -0.019(9) |
| O3 | y | 7 | 0 |
| O3 | z | 7 | 0.10(1) |
| O3 | x | 8 | 0 |
| O3 | y | 8 | 0.25(2) |
| O3 | z | 8 | 0 |
| O4 | x | 1 | 0.11(1) |
| O4 | y | 1 | 0 |
| O4 | z | 1 | 0.17(1) |
| O4 | x | 2 | 0 |
| O4 | y | 2 | -0.58(7) |
| O4 | z | 2 | 0 |
| O4 | x | 3 | 0.09(2) |
| O4 | y | 3 | 0 |
| O4 | z | 3 | 0.26(2) |
| O4 | x | 4 | 0 |
| O4 | y | 4 | -0.75(8) |
| O4 | z | 4 | 0 |
| O4 | x | 5 | 0.13(2) |
| O4 | y | 5 | 0 |
| O4 | z | 5 | 0.20(2) |
| O4 | x | 6 | 0 |
| O4 | y | 6 | -0.48(5) |
| O4 | z | 6 | 0 |
Displacive (translational) ortho-harmonics coefficients: (Show/hide table) [ Help ]
| Atom site label | Displacement axis | Ortho set id | Ortho set order | Ortho set coefficient |
|---|---|---|---|---|
| Bi | x | 1 | 1 | -0.0110(4) |
| Bi | y | 1 | 1 | 0 |
| Bi | z | 1 | 1 | 0.0172(4) |
| Bi | x | 1 | 2 | 0 |
| Bi | y | 1 | 2 | -0.0044(7) |
| Bi | z | 1 | 2 | 0 |
| Bi | x | 1 | 3 | -0.0048(7) |
| Bi | y | 1 | 3 | 0 |
| Bi | z | 1 | 3 | -0.0029(8) |
| Bi | x | 1 | 4 | 0 |
| Bi | y | 1 | 4 | -0.0196(8) |
| Bi | z | 1 | 4 | 0 |
| Bi | x | 1 | 5 | 0.009(1) |
| Bi | y | 1 | 5 | 0 |
| Bi | z | 1 | 5 | 0.003(1) |
| Bi | x | 1 | 6 | 0 |
| Bi | y | 1 | 6 | -0.005(1) |
| Bi | z | 1 | 6 | 0 |
| Bi | x | 1 | 7 | 0.021(1) |
| Bi | y | 1 | 7 | 0 |
| Bi | z | 1 | 7 | 0.001(2) |
| Bi | x | 1 | 8 | 0 |
| Bi | y | 1 | 8 | -0.018(1) |
| Bi | z | 1 | 8 | 0 |
| Bi | x | 1 | 9 | 0.030(2) |
| Bi | y | 1 | 9 | 0 |
| Bi | z | 1 | 9 | -0.008(2) |
| Bi | x | 1 | 10 | 0 |
| Bi | y | 1 | 10 | -0.001(1) |
| Bi | z | 1 | 10 | 0 |
| Bi | x | 1 | 11 | 0.029(2) |
| Bi | y | 1 | 11 | 0 |
| Bi | z | 1 | 11 | 0.000(2) |
| Bi | x | 1 | 12 | 0 |
| Bi | y | 1 | 12 | -0.0224(8) |
| Bi | z | 1 | 12 | 0 |
| Bi | x | 1 | 13 | 0.018(1) |
| Bi | y | 1 | 13 | 0 |
| Bi | z | 1 | 13 | -0.005(1) |
| Bi | x | 1 | 14 | 0 |
| Bi | y | 1 | 14 | 0 |
| Bi | z | 1 | 14 | 0 |
bi6mo2o15_3d_phase
Chemical data
Formula moiety: Bi6 Mo2 O15 [ Help ]
Structural Formula Sum: Bi6 Mo2 O15 [ Help ]
Formula weight: 1685.7 Da [ Help ]
Crystallographic data and experimental details
Crystal system: monoclinic [ Help ]
Space group name (H-M): P 1 21/a 1 [ Help ]
Space group name (Hall): -P 2yab [ Help ]
Space group nb.: 14 [ Help ]
Symmetry operations of the space group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x,y,z |
| 2 | -x+1/2,y+1/2,-z |
| 3 | -x,-y,-z |
| 4 | x+1/2,-y+1/2,z |
a: 29.0708(1) Å [ Help ]
b: 5.64841(2) Å [ Help ]
c: 8.66155(4) Å [ Help ]
α: 90 ° [ Help ]
β: 97.9832(2) ° [ Help ]
γ: 90 ° [ Help ]
Volume: 1408.477(9) Å3 [ Help ]
Z: 4 [ Help ]
Cell measurement temperature: 295 K [ Help ]
Refinement details
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(I)+0.001I2) [ Help ]
Δ/σ(max): 0.1522 [ Help ]
Δ/σ(mean): 0.0120 [ Help ]
Nb. of parameters: 108 [ Help ]
S(all): 1.38 [ Help ]
Number of restraints: 8 [ Help ]
Number of constraints: 10 [ Help ]
Matrix type used for the least-squares: full [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | x | y | z | ADP type | Uiso/equiv | Symmetry multiplicity | Occupancy | Coords from (d)iffraction or (c)alculated | Coords restraints or constraints | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Mo1 | Mo | 0.0497(2) | 0.2389(8) | 0.9614(7) | Uiso | 0.0161(9) | 4 | 1 | d | ? | ? | ? |
| Mo2 | Mo | 0.3531(2) | 0.2680(8) | 0.0909(7) | Uiso | 0.0161(9) | 4 | 1 | d | ? | ? | ? |
| Bi1 | Bi | 0.1094(1) | 0.2326(4) | 0.5786(4) | Uiso | 0.0129(3) | 4 | 1 | d | ? | ? | ? |
| Bi2 | Bi | 0.1664(1) | 0.2663(4) | 0.2321(3) | Uiso | 0.0129(3) | 4 | 1 | d | ? | ? | ? |
| Bi3 | Bi | 0.2415(1) | 0.2556(4) | 0.8152(3) | Uiso | 0.0129(3) | 4 | 1 | d | ? | ? | ? |
| Bi4 | Bi | 0.2976(1) | 0.3104(4) | 0.4625(4) | Uiso | 0.0129(3) | 4 | 1 | d | ? | ? | ? |
| Bi5 | Bi | 0.4224(1) | 0.2361(5) | 0.7102(3) | Uiso | 0.0129(3) | 4 | 1 | d | ? | ? | ? |
| Bi6 | Bi | 0.4853(1) | 0.2501(5) | 0.3649(3) | Uiso | 0.0129(3) | 4 | 1 | d | ? | ? | ? |
| O1 | O | 0.2271(4) | -0.011(2) | 0.346(2) | Uiso | 0.0186(9) | 4 | 1 | d | ? | ? | ? |
| O2 | O | 0.2285(4) | 0.464(2) | 0.306(1) | Uiso | 0.0186(9) | 4 | 1 | d | ? | ? | ? |
| O3 | O | 0.1350(5) | -0.033(2) | 0.416(2) | Uiso | 0.0186(9) | 4 | 1 | d | ? | ? | ? |
| O4 | O | 0.1316(5) | 0.459(2) | 0.386(1) | Uiso | 0.0186(9) | 4 | 1 | d | ? | ? | ? |
| O5 | O | 0.0439(6) | 0.019(2) | 0.467(2) | Uiso | 0.0186(9) | 4 | 1 | d | ? | ? | ? |
| O6 | O | 0.0449(5) | 0.529(2) | 0.465(2) | Uiso | 0.0186(9) | 4 | 1 | d | ? | ? | ? |
| O7 | O | 0.0727(5) | 0.436(2) | 0.841(1) | Uiso | 0.032(2) | 4 | 1 | d | ? | ? | ? |
| O8 | O | 0.0018(4) | 0.085(3) | 0.858(1) | Uiso | 0.032(2) | 4 | 1 | d | ? | ? | ? |
| O9 | O | 0.0373(5) | 0.390(3) | 1.137(1) | Uiso | 0.032(2) | 4 | 1 | d | ? | ? | ? |
| O10 | O | 0.0933(5) | 0.044(3) | 1.024(2) | Uiso | 0.032(2) | 4 | 1 | d | ? | ? | ? |
| O11 | O | 0.3653(4) | 0.122(2) | -0.080(1) | Uiso | 0.016(2) | 4 | 1 | d | ? | ? | ? |
| O12 | O | 0.3151(4) | 0.514(2) | 0.029(1) | Uiso | 0.016(2) | 4 | 1 | d | ? | ? | ? |
| O13 | O | 0.3142(4) | 0.062(2) | 0.171(1) | Uiso | 0.016(2) | 4 | 1 | d | ? | ? | ? |
| O14 | O | 0.3936(4) | 0.373(2) | 0.266(1) | Uiso | 0.016(2) | 4 | 1 | d | ? | ? | ? |
| O15 | O | 0.1919(4) | 0.169(2) | 0.641(1) | Uiso | 0.0186(9) | 4 | 1 | d | ? | ? | ? |
bi6mo2o15_ssp_phase
Chemical data
Formula moiety: Bi0.75 Mo0.25 O1.875 [ Help ]
Structural Formula Sum: Bi0.75 Mo0.25 O1.875 [ Help ]
Formula weight: 210.7 Da [ Help ]
Crystallographic data and experimental details
Crystal system: monoclinic [ Help ]
Superspace group name: F2/m(α0γ)0s [ Help ]
Symmetry operations of the superspace group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x1,x2,x3,x4 |
| 2 | -x1,x2,-x3,-x4+1/2 |
| 3 | -x1,-x2,-x3,-x4 |
| 4 | x1,-x2,x3,x4+1/2 |
| 5 | x1,x2+1/2,x3+1/2,x4 |
| 6 | -x1,x2+1/2,-x3+1/2,-x4+1/2 |
| 7 | -x1,-x2+1/2,-x3+1/2,-x4 |
| 8 | x1,-x2+1/2,x3+1/2,x4+1/2 |
| 9 | x1+1/2,x2,x3+1/2,x4 |
| 10 | -x1+1/2,x2,-x3+1/2,-x4+1/2 |
| 11 | -x1+1/2,-x2,-x3+1/2,-x4 |
| 12 | x1+1/2,-x2,x3+1/2,x4+1/2 |
| 13 | x1+1/2,x2+1/2,x3,x4 |
| 14 | -x1+1/2,x2+1/2,-x3,-x4+1/2 |
| 15 | -x1+1/2,-x2+1/2,-x3,-x4 |
| 16 | x1+1/2,-x2+1/2,x3,x4+1/2 |
a: 5.70284(2) Å [ Help ]
b: 5.64841(2) Å [ Help ]
c: 5.46579(2) Å [ Help ]
α: 90 ° [ Help ]
β: 89.5999(2) ° [ Help ]
γ: 90 ° [ Help ]
Volume: 176.059(1) Å3 [ Help ]
Modulation dimension: 1 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.062500 | 0.000000 | 0.687500 |
Z: 4 [ Help ]
Cell measurement temperature: 295 K [ Help ]
Refinement details
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(I)+0.001I2) [ Help ]
Δ/σ(max): 0.4737 [ Help ]
Δ/σ(mean): 0.0192 [ Help ]
Nb. of parameters: 107 [ Help ]
S(all): 1.38 [ Help ]
Number of restraints: 2 [ Help ]
Number of constraints: 13 [ Help ]
Matrix type used for the least-squares: full [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | x | y | z | ADP type | Uiso/equiv | Symmetry multiplicity | Occupancy | Coords from (d)iffraction or (c)alculated | Coords restraints or constraints | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bi | Bi | 0 | -0.0048(2) | 0 | Uiso | 0.0130(3) | 8 | 0.375 | d | ? | ? | ? |
| Mo | Mo | 0 | 0 | 0 | Uiso | 0.0166(9) | 8 | 0.125 | d | ? | ? | ? |
| O1 | O | 0.000(1) | 0.027(1) | 0.213(1) | Uiso | 0.021(2) | 16 | 0.125 | d | ? | ? | ? |
| O2 | O | 0.282(2) | 0.048(2) | -0.215(2) | Uiso | 0.027(2) | 16 | 0.125 | d | ? | ? | ? |
| O3 | O | 0.187(5) | 0.261(4) | 0.255(5) | Uiso | 0.019(1) | 16 | 0.2188 | d | ? | ? | ? |
Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): (Show/hide table) [ Help ]
| Wave vector code | q_1 |
|---|---|
| 1 | 1 |
| 2 | 2 |
| 3 | 3 |
| 4 | 4 |
| 5 | 5 |
| 6 | 6 |
Definition of ortho-harmonics in crenel intervals: (Show/hide table) [ Help ]
| Ortho set id | Center (x0) | Width | Completeness |
|---|---|---|---|
| 1 | 0.250000 | 0.375000 | 0.950000 |
Occupation crenel coefficients: (Show/hide table) [ Help ]
| Atom site label | Center (x0) | Width |
|---|---|---|
| Bi | 0.25 | 0.375 |
| Mo | 0 | 0.125 |
| O1 | 0.1468(8) | 0.125 |
| O2 | -0.118(1) | 0.125 |
| O3 | 0.028(4) | 0.2188 |
Displacive (translational) Legendre coefficients: (Show/hide table) [ Help ]
| Atom site label | Displacement axis | Polynomial order | Polynomial coeff. |
|---|---|---|---|
| Mo | x | 1 | 0.039(2) |
| Mo | y | 1 | 0.029(1) |
| Mo | z | 1 | 0.017(2) |
| Mo | x | 2 | 0 |
| Mo | y | 2 | 0 |
| Mo | z | 2 | 0 |
| Mo | x | 3 | -0.023(4) |
| Mo | y | 3 | 0.055(3) |
| Mo | z | 3 | 0.038(4) |
| Mo | x | 4 | 0 |
| Mo | y | 4 | 0 |
| Mo | z | 4 | 0 |
| O1 | x | 1 | 0.062(2) |
| O1 | y | 1 | 0.229(2) |
| O1 | z | 1 | -0.122(2) |
| O1 | x | 2 | 0.400(3) |
| O1 | y | 2 | 0.125(3) |
| O1 | z | 2 | 0.021(3) |
| O1 | x | 3 | -0.058(6) |
| O1 | y | 3 | -0.316(5) |
| O1 | z | 3 | -0.214(5) |
| O1 | x | 4 | 0 |
| O1 | y | 4 | 0 |
| O1 | z | 4 | 0 |
| O2 | x | 1 | -0.116(4) |
| O2 | y | 1 | -0.884(3) |
| O2 | z | 1 | -0.335(4) |
| O2 | x | 2 | -0.194(6) |
| O2 | y | 2 | -0.662(6) |
| O2 | z | 2 | -0.868(6) |
| O2 | x | 3 | -0.095(5) |
| O2 | y | 3 | -0.535(5) |
| O2 | z | 3 | -0.712(5) |
| O2 | x | 4 | 0 |
| O2 | y | 4 | 0 |
| O2 | z | 4 | 0 |
| O3 | x | 1 | -0.18(2) |
| O3 | y | 1 | 0.09(1) |
| O3 | z | 1 | 0.00(2) |
| O3 | x | 2 | -0.16(2) |
| O3 | y | 2 | 0.07(1) |
| O3 | z | 2 | 0.03(2) |
| O3 | x | 3 | -0.16(3) |
| O3 | y | 3 | 0.22(2) |
| O3 | z | 3 | -0.03(3) |
| O3 | x | 4 | -0.15(3) |
| O3 | y | 4 | 0.25(2) |
| O3 | z | 4 | -0.06(3) |
| O3 | x | 5 | -0.08(2) |
| O3 | y | 5 | 0.24(1) |
| O3 | z | 5 | -0.11(2) |
| O3 | x | 6 | -0.04(2) |
| O3 | y | 6 | 0.243(9) |
| O3 | z | 6 | -0.04(2) |
Displacive (translational) ortho-harmonics coefficients: (Show/hide table) [ Help ]
| Atom site label | Displacement axis | Ortho set id | Ortho set order | Ortho set coefficient |
|---|---|---|---|---|
| Bi | x | 1 | 1 | 0.0264(5) |
| Bi | y | 1 | 1 | 0 |
| Bi | z | 1 | 1 | -0.0257(5) |
| Bi | x | 1 | 2 | 0 |
| Bi | y | 1 | 2 | 0.0152(2) |
| Bi | z | 1 | 2 | 0 |
| Bi | x | 1 | 3 | 0.0164(8) |
| Bi | y | 1 | 3 | 0 |
| Bi | z | 1 | 3 | -0.0052(7) |
| Bi | x | 1 | 4 | 0 |
| Bi | y | 1 | 4 | -0.0054(3) |
| Bi | z | 1 | 4 | 0 |
| Bi | x | 1 | 5 | 0.010(1) |
| Bi | y | 1 | 5 | 0 |
| Bi | z | 1 | 5 | -0.0177(9) |
| Bi | x | 1 | 6 | 0 |
| Bi | y | 1 | 6 | 0.0116(4) |
| Bi | z | 1 | 6 | 0 |
| Bi | x | 1 | 7 | 0.007(1) |
| Bi | y | 1 | 7 | 0 |
| Bi | z | 1 | 7 | -0.015(1) |
| Bi | x | 1 | 8 | 0 |
| Bi | y | 1 | 8 | -0.0129(4) |
| Bi | z | 1 | 8 | 0 |
| Bi | x | 1 | 9 | 0.006(1) |
| Bi | y | 1 | 9 | 0 |
| Bi | z | 1 | 9 | -0.005(1) |
| Bi | x | 1 | 10 | 0 |
| Bi | y | 1 | 10 | 0.0141(4) |
| Bi | z | 1 | 10 | 0 |
| Bi | x | 1 | 11 | 0.010(1) |
| Bi | y | 1 | 11 | 0 |
| Bi | z | 1 | 11 | -0.0121(8) |
| Bi | x | 1 | 12 | 0 |
| Bi | y | 1 | 12 | 0 |
| Bi | z | 1 | 12 | 0 |
bi8mo3o21_3d_phase
Chemical data
Formula moiety: Bi8 Mo3 O21 [ Help ]
Structural Formula Sum: Bi8 Mo3 O21 [ Help ]
Formula weight: 2295.6 Da [ Help ]
Crystallographic data and experimental details
Crystal system: monoclinic [ Help ]
Space group name (H-M): P 1 21/a 1 [ Help ]
Space group name (Hall): -P 2yab [ Help ]
Space group nb.: 14 [ Help ]
Symmetry operations of the space group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x,y,z |
| 2 | -x+1/2,y+1/2,-z |
| 3 | -x,-y,-z |
| 4 | x+1/2,-y+1/2,z |
a: 39.9117(5) Å [ Help ]
b: 5.63012(6) Å [ Help ]
c: 8.63676(9) Å [ Help ]
α: 90 ° [ Help ]
β: 100.9773(7) ° [ Help ]
γ: 90 ° [ Help ]
Volume: 1905.23(4) Å3 [ Help ]
Z: 4 [ Help ]
Cell measurement temperature: 295 K [ Help ]
Refinement details
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(I)+0.001I2) [ Help ]
Δ/σ(max): 0.5136 [ Help ]
Δ/σ(mean): 0.0995 [ Help ]
Nb. of parameters: 136 [ Help ]
S(all): 1.74 [ Help ]
Number of restraints: 12 [ Help ]
Number of constraints: 1 [ Help ]
Matrix type used for the least-squares: full [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | x | y | z | ADP type | Uiso/equiv | Symmetry multiplicity | Occupancy | Coords from (d)iffraction or (c)alculated | Coords restraints or constraints | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bi1 | Bi | 0.0810(2) | 0.2339(9) | 0.6020(6) | Uiso | 0.0169(4) | 4 | 1 | d | ? | ? | ? |
| Bi2 | Bi | 0.1236(2) | 0.261(1) | 0.2546(6) | Uiso | 0.0169(4) | 4 | 1 | d | ? | ? | ? |
| Bi3 | Bi | 0.2146(2) | 0.1884(7) | 0.5264(6) | Uiso | 0.0169(4) | 4 | 1 | d | ? | ? | ? |
| Bi4 | Bi | 0.2562(2) | 0.2485(9) | 0.1787(5) | Uiso | 0.0169(4) | 4 | 1 | d | ? | ? | ? |
| Bi5 | Bi | 0.3089(2) | 0.228(1) | 0.7751(6) | Uiso | 0.0169(4) | 4 | 1 | d | ? | ? | ? |
| Bi6 | Bi | 0.3543(2) | 0.2640(9) | 0.4520(5) | Uiso | 0.0169(4) | 4 | 1 | d | ? | ? | ? |
| Bi7 | Bi | 0.4447(2) | 0.235(1) | 0.7098(5) | Uiso | 0.0169(4) | 4 | 1 | d | ? | ? | ? |
| Bi8 | Bi | 0.4892(2) | 0.253(1) | 0.3637(6) | Uiso | 0.0169(4) | 4 | 1 | d | ? | ? | ? |
| Mo1 | Mo | 0.0370(3) | 0.249(2) | 0.965(1) | Uiso | 0.02 | 4 | 1 | d | ? | ? | ? |
| Mo2 | Mo | 0.3956(3) | 0.245(2) | 0.068(1) | Uiso | 0.02 | 4 | 1 | d | ? | ? | ? |
| Mo3 | Mo | 0.1738(3) | 0.234(2) | 0.881(1) | Uiso | 0.02 | 4 | 1 | d | ? | ? | ? |
| O1 | O | 0.2292(6) | -0.010(6) | 0.342(3) | Uiso | 0.02 | 4 | 1 | d | ? | ? | ? |
| O2 | O | 0.2326(7) | 0.503(6) | 0.313(3) | Uiso | 0.02 | 4 | 1 | d | ? | ? | ? |
| O3 | O | 0.1678(8) | -0.001(6) | 0.372(3) | Uiso | 0.02 | 4 | 1 | d | ? | ? | ? |
| O4 | O | 0.1644(8) | 0.510(5) | 0.382(3) | Uiso | 0.02 | 4 | 1 | d | ? | ? | ? |
| O5 | O | 0.0991(8) | -0.029(6) | 0.439(3) | Uiso | 0.02 | 4 | 1 | d | ? | ? | ? |
| O6 | O | 0.0990(7) | 0.486(6) | 0.423(3) | Uiso | 0.02 | 4 | 1 | d | ? | ? | ? |
| O7 | O | 0.0341(8) | 0.018(5) | 0.481(4) | Uiso | 0.02 | 4 | 1 | d | ? | ? | ? |
| O8 | O | 0.0318(8) | 0.528(4) | 0.464(4) | Uiso | 0.02 | 4 | 1 | d | ? | ? | ? |
| O9 | O | 0.0479(7) | 0.437(4) | 0.819(3) | Uiso | 0.02 | 4 | 1 | d | ? | ? | ? |
| O10 | O | -0.0004(5) | 0.096(4) | 0.877(3) | Uiso | 0.02 | 4 | 1 | d | ? | ? | ? |
| O11 | O | 0.0218(6) | 0.406(4) | 1.118(2) | Uiso | 0.02 | 4 | 1 | d | ? | ? | ? |
| O12 | O | 0.0638(6) | 0.001(4) | 1.033(3) | Uiso | 0.02 | 4 | 1 | d | ? | ? | ? |
| O13 | O | 0.3993(7) | 0.140(5) | -0.123(2) | Uiso | 0.02 | 4 | 1 | d | ? | ? | ? |
| O14 | O | 0.3657(6) | 0.474(4) | 0.000(3) | Uiso | 0.02 | 4 | 1 | d | ? | ? | ? |
| O15 | O | 0.3673(5) | 0.035(4) | 0.132(3) | Uiso | 0.02 | 4 | 1 | d | ? | ? | ? |
| O16 | O | 0.4208(6) | 0.362(5) | 0.247(2) | Uiso | 0.02 | 4 | 1 | d | ? | ? | ? |
| O17 | O | 0.1930(6) | 0.411(4) | 0.745(2) | Uiso | 0.02 | 4 | 1 | d | ? | ? | ? |
| O18 | O | 0.1400(5) | 0.163(5) | 0.720(2) | Uiso | 0.02 | 4 | 1 | d | ? | ? | ? |
| O19 | O | 0.1713(7) | 0.323(4) | 1.080(2) | Uiso | 0.02 | 4 | 1 | d | ? | ? | ? |
| O20 | O | 0.1976(6) | -0.028(3) | 0.956(3) | Uiso | 0.02 | 4 | 1 | d | ? | ? | ? |
| O21 | O | 0.2925(7) | 0.354(5) | 0.375(3) | Uiso | 0.02 | 4 | 1 | d | ? | ? | ? |
bi8mo3o21_ssp_phase
Chemical data
Formula moiety: Bi0.727 Mo0.273 O1.909 [ Help ]
Structural Formula Sum: Bi0.727 Mo0.273 O1.909 [ Help ]
Formula weight: 208.7 Da [ Help ]
Crystallographic data and experimental details
Crystal system: monoclinic [ Help ]
Superspace group name: F2/m(α0γ)0s [ Help ]
Symmetry operations of the superspace group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x1,x2,x3,x4 |
| 2 | -x1,x2,-x3,-x4+1/2 |
| 3 | -x1,-x2,-x3,-x4 |
| 4 | x1,-x2,x3,x4+1/2 |
| 5 | x1,x2+1/2,x3+1/2,x4 |
| 6 | -x1,x2+1/2,-x3+1/2,-x4+1/2 |
| 7 | -x1,-x2+1/2,-x3+1/2,-x4 |
| 8 | x1,-x2+1/2,x3+1/2,x4+1/2 |
| 9 | x1+1/2,x2,x3+1/2,x4 |
| 10 | -x1+1/2,x2,-x3+1/2,-x4+1/2 |
| 11 | -x1+1/2,-x2,-x3+1/2,-x4 |
| 12 | x1+1/2,-x2,x3+1/2,x4+1/2 |
| 13 | x1+1/2,x2+1/2,x3,x4 |
| 14 | -x1+1/2,x2+1/2,-x3,-x4+1/2 |
| 15 | -x1+1/2,-x2+1/2,-x3,-x4 |
| 16 | x1+1/2,-x2+1/2,x3,x4+1/2 |
a: 5.64477(7) Å [ Help ]
b: 5.63038(6) Å [ Help ]
c: 5.44990(6) Å [ Help ]
α: 90 ° [ Help ]
β: 89.7498(6) ° [ Help ]
γ: 90 ° [ Help ]
Volume: 173.208(3) Å3 [ Help ]
Modulation dimension: 1 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.045455 | 0.000000 | 0.681818 |
Z: 4 [ Help ]
Cell measurement temperature: 295 K [ Help ]
Refinement details
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(I)+0.001I2) [ Help ]
Δ/σ(max): 3.1417 [ Help ]
Δ/σ(mean): 0.1828 [ Help ]
Nb. of parameters: 147 [ Help ]
S(all): 1.66 [ Help ]
Number of restraints: 2 [ Help ]
Number of constraints: 4 [ Help ]
Matrix type used for the least-squares: full [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | x | y | z | ADP type | Uiso/equiv | Symmetry multiplicity | Occupancy | Coords from (d)iffraction or (c)alculated | Coords restraints or constraints | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bi | Bi | 0 | 0.0019(5) | 0 | Uiso | 0.0091(4) | 8 | 0.3636 | d | ? | ? | ? |
| Mo | Mo | 0 | 0 | 0 | Uiso | 0.02 | 8 | 0.1364 | d | ? | ? | ? |
| O1 | O | 0.017(2) | -0.037(2) | 0.207(1) | Uiso | 0.02 | 16 | 0.1364 | d | ? | ? | ? |
| O2 | O | 0.288(7) | 0.412(6) | -0.097(6) | Uiso | 0.02 | 16 | 0.1364 | d | ? | ? | ? |
| O3 | O | 0.31(3) | 0.46(2) | 0.19(3) | Uiso | 0.02 | 16 | 0.2045 | d | ? | ? | ? |
Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): (Show/hide table) [ Help ]
| Wave vector code | q_1 |
|---|---|
| 1 | 1 |
| 2 | 2 |
| 3 | 3 |
| 4 | 4 |
| 5 | 5 |
| 6 | 6 |
| 7 | 7 |
| 8 | 8 |
Definition of ortho-harmonics in crenel intervals: (Show/hide table) [ Help ]
| Ortho set id | Center (x0) | Width | Completeness |
|---|---|---|---|
| 1 | 0.250000 | 0.363636 | 0.850000 |
Occupation crenel coefficients: (Show/hide table) [ Help ]
| Atom site label | Center (x0) | Width |
|---|---|---|
| Bi | 0.25 | 0.3636 |
| Mo | 0 | 0.1364 |
| O1 | 0.142(1) | 0.1364 |
| O2 | -0.067(4) | 0.1364 |
| O3 | 0.46(2) | 0.2045 |
Displacive (translational) Legendre coefficients: (Show/hide table) [ Help ]
| Atom site label | Displacement axis | Polynomial order | Polynomial coeff. |
|---|---|---|---|
| Mo | x | 1 | 0.056(4) |
| Mo | y | 1 | -0.015(3) |
| Mo | z | 1 | -0.046(3) |
| Mo | x | 2 | 0 |
| Mo | y | 2 | 0 |
| Mo | z | 2 | 0 |
| Mo | x | 3 | 0.07(1) |
| Mo | y | 3 | 0.004(9) |
| Mo | z | 3 | -0.056(8) |
| Mo | x | 4 | 0 |
| Mo | y | 4 | 0 |
| Mo | z | 4 | 0 |
| Mo | x | 5 | 0.09(1) |
| Mo | y | 5 | 0.00(1) |
| Mo | z | 5 | -0.12(1) |
| Mo | x | 6 | 0 |
| Mo | y | 6 | 0 |
| Mo | z | 6 | 0 |
| O1 | x | 1 | 0.027(6) |
| O1 | y | 1 | 0.006(5) |
| O1 | z | 1 | -0.053(6) |
| O1 | x | 2 | 0.122(6) |
| O1 | y | 2 | -0.145(5) |
| O1 | z | 2 | -0.008(5) |
| O1 | x | 3 | -0.09(1) |
| O1 | y | 3 | -0.29(1) |
| O1 | z | 3 | 0.14(1) |
| O1 | x | 4 | -0.471(9) |
| O1 | y | 4 | -0.199(9) |
| O1 | z | 4 | -0.029(9) |
| O1 | x | 5 | -0.03(2) |
| O1 | y | 5 | 0.39(2) |
| O1 | z | 5 | 0.17(2) |
| O1 | x | 6 | 0 |
| O1 | y | 6 | 0 |
| O1 | z | 6 | 0 |
| O2 | x | 1 | 0.00(2) |
| O2 | y | 1 | -0.37(1) |
| O2 | z | 1 | -0.35(2) |
| O2 | x | 2 | -0.18(3) |
| O2 | y | 2 | -0.49(2) |
| O2 | z | 2 | -0.53(3) |
| O2 | x | 3 | -0.22(3) |
| O2 | y | 3 | -0.23(2) |
| O2 | z | 3 | -1.05(3) |
| O2 | x | 4 | -0.17(3) |
| O2 | y | 4 | -0.73(2) |
| O2 | z | 4 | -0.98(2) |
| O2 | x | 5 | -0.12(2) |
| O2 | y | 5 | -0.56(2) |
| O2 | z | 5 | -0.47(2) |
| O2 | x | 6 | 0 |
| O2 | y | 6 | 0 |
| O2 | z | 6 | 0 |
| O3 | x | 1 | -0.29(9) |
| O3 | y | 1 | -0.71(5) |
| O3 | z | 1 | 0.21(9) |
| O3 | x | 2 | 0.3(1) |
| O3 | y | 2 | 0.94(7) |
| O3 | z | 2 | -0.3(1) |
| O3 | x | 3 | -0.4(2) |
| O3 | y | 3 | -1.30(9) |
| O3 | z | 3 | 0.4(2) |
| O3 | x | 4 | 0.4(2) |
| O3 | y | 4 | 1.24(9) |
| O3 | z | 4 | -0.4(2) |
| O3 | x | 5 | -0.4(2) |
| O3 | y | 5 | -1.23(9) |
| O3 | z | 5 | 0.4(2) |
| O3 | x | 6 | 0.3(1) |
| O3 | y | 6 | 1.00(7) |
| O3 | z | 6 | -0.3(1) |
| O3 | x | 7 | -0.18(8) |
| O3 | y | 7 | -0.60(4) |
| O3 | z | 7 | 0.21(8) |
| O3 | x | 8 | 0.12(5) |
| O3 | y | 8 | 0.45(3) |
| O3 | z | 8 | -0.19(6) |
Displacive (translational) ortho-harmonics coefficients: (Show/hide table) [ Help ]
| Atom site label | Displacement axis | Ortho set id | Ortho set order | Ortho set coefficient |
|---|---|---|---|---|
| Bi | x | 1 | 1 | 0.0172(7) |
| Bi | y | 1 | 1 | 0 |
| Bi | z | 1 | 1 | -0.0282(5) |
| Bi | x | 1 | 2 | 0 |
| Bi | y | 1 | 2 | -0.0128(5) |
| Bi | z | 1 | 2 | 0 |
| Bi | x | 1 | 3 | 0.009(1) |
| Bi | y | 1 | 3 | 0 |
| Bi | z | 1 | 3 | -0.0118(8) |
| Bi | x | 1 | 4 | 0 |
| Bi | y | 1 | 4 | 0.0070(7) |
| Bi | z | 1 | 4 | 0 |
| Bi | x | 1 | 5 | 0.003(1) |
| Bi | y | 1 | 5 | 0 |
| Bi | z | 1 | 5 | -0.0343(9) |
| Bi | x | 1 | 6 | 0 |
| Bi | y | 1 | 6 | -0.0089(8) |
| Bi | z | 1 | 6 | 0 |
| Bi | x | 1 | 7 | -0.001(1) |
| Bi | y | 1 | 7 | 0 |
| Bi | z | 1 | 7 | -0.022(1) |
| Bi | x | 1 | 8 | 0 |
| Bi | y | 1 | 8 | 0.006(1) |
| Bi | z | 1 | 8 | 0 |
| Bi | x | 1 | 9 | -0.006(2) |
| Bi | y | 1 | 9 | 0 |
| Bi | z | 1 | 9 | -0.023(1) |
| Bi | x | 1 | 10 | 0 |
| Bi | y | 1 | 10 | -0.005(1) |
| Bi | z | 1 | 10 | 0 |
| Bi | x | 1 | 11 | -0.005(2) |
| Bi | y | 1 | 11 | 0 |
| Bi | z | 1 | 11 | 0.026(1) |
| Bi | x | 1 | 12 | 0 |
| Bi | y | 1 | 12 | -0.0125(9) |
| Bi | z | 1 | 12 | 0 |
| Bi | x | 1 | 13 | 0.005(2) |
| Bi | y | 1 | 13 | 0 |
| Bi | z | 1 | 13 | 0.037(1) |
| Bi | x | 1 | 14 | 0 |
| Bi | y | 1 | 14 | 0.0136(8) |
| Bi | z | 1 | 14 | 0 |
| Bi | x | 1 | 15 | 0.003(1) |
| Bi | y | 1 | 15 | 0 |
| Bi | z | 1 | 15 | 0.0225(9) |
| Bi | x | 1 | 16 | 0 |
| Bi | y | 1 | 16 | 0 |
| Bi | z | 1 | 16 | 0 |