BaGe6 and BaGe6-x: Incommensurately Ordered Vacancies as Electron Traps
Authors:Akselrud, Lev; Wosylus, Aron; Castillo, Rodrigo; Aydemir, Unut; Prots, Yurii; Schnelle, Walter; Grin, Yuri; Schwarz, Ulrich
Journal:Inorganic Chemistry 53 12699-12705 (2014)
DOI:https://dx.doi.org/10.1021/ic5021065
B-IncStrDB ID: xhPRd0zaxOu Entry date: 2021-12-22 Last revision: 2022-02-15
BaGe5_x
Chemical data
Structural Formula Sum: Ba2 Ge11.01 [ Help ]
Formula weight: 1073.896 Da [ Help ]
Crystallographic data and experimental details
Symmetry operations of the superspace group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x1,x2,x3,x4 |
| 2 | -x1,x2,x3,1/2-x4 |
| 3 | x1,-x2,1/2+x3,x4 |
| 4 | -x1,-x2,1/2+x3,1/2-x4 |
| 5 | -x1,-x2,-x3,-x4 |
| 6 | x1,-x2,-x3,-1/2+x4 |
| 7 | -x1,x2,-1/2-x3,-x4 |
| 8 | x1,x2,-1/2-x3,-1/2+x4 |
| 9 | 1/2+x1,1/2+x2,x3,x4 |
| 10 | 1/2-x1,1/2+x2,x3,1/2-x4 |
| 11 | 1/2+x1,1/2-x2,1/2+x3,x4 |
| 12 | 1/2-x1,1/2-x2,1/2+x3,1/2-x4 |
| 13 | -1/2-x1,-1/2-x2,-x3,-x4 |
| 14 | -1/2+x1,-1/2-x2,-x3,-1/2+x4 |
| 15 | -1/2-x1,-1/2+x2,-1/2-x3,-x4 |
| 16 | -1/2+x1,-1/2+x2,-1/2-x3,-1/2+x4 |
Crystal system: orthorhombic [ Help ]
Superspace group name: Cmcm(α00)00s [ Help ]
a: 4.2251(2) Å [ Help ]
b: 11.2208(5) Å [ Help ]
c: 12.7992(5) Å [ Help ]
α: 90 ° [ Help ]
β: 90 ° [ Help ]
γ: 90 ° [ Help ]
Volume: 606.79(8) Å3 [ Help ]
Z: 2 [ Help ]
Modulation dimension: 1 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.5700(1) | 0.0 | 0.0 |
Minimum transmission factor: 0.461 [ Help ]
Maximum transmission factor: 1.000 [ Help ]
Absorption correction remarks: Blessing, R. H. (1995) Acta Cryst. A51, 33-38 [ Help ]
Absorption correction type: multi-scan [ Help ]
μ: 33.143 mm-1 [ Help ]
Cell measurement temperature: 295.0 K [ Help ]
Cell determination reflection Nb.: 4322 [ Help ]
θ(min) for cell determination: 1.9 ° [ Help ]
θ(max) for cell determination: 33.5 ° [ Help ]
Refinement details
Total nb. of reflections: 586 [ Help ]
Nb. of observed reflections: 586 [ Help ]
Intense reflections threshold: 4σ [ Help ]
Refinement based on: Inet [ Help ]
Matrix type used for the least-squares: fullcycle [ Help ]
Weighting scheme: calc [ Help ]
Weighting scheme remarks: 0.9998Log(Fo)4 [ Help ]
Extinction method: none [ Help ]
Nb. of reflections: 991 [ Help ]
Nb. of parameters: 79 [ Help ]
R(obs): 0.0342 [ Help ]
wR(all): 0.0000 [ Help ]
S(all): 1.01 [ Help ]
Refinement remarks: WARNING: The published thermal displacement parameters have been converted to U,s. [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | x | y | z | ADP type | Uiso/equiv | Symmetry multiplicity | Occupancy |
|---|---|---|---|---|---|---|---|---|
| Ba | Ba | 0 | 0.28989(5) | 0.25 | Uani | 1.03(2) | 4 | 0.013 |
| Ge1 | Ge | 0 | 0.2476(5) | 0.5362(3) | Uani | 0.80(4) | 8 | 0.00782(5) |
| Ge2 | Ge | 0 | 0.57333(6) | 0.35025(5) | Uani | 0.81(2) | 8 | 0.013 |
| Ge3 | Ge | 0 | 0.03511(6) | 0.59242(5) | Uani | 0.71(4) | 8 | 0.013 |
| Ge4 | Ge | 0.186(2) | 0.2556(7) | 0.5131(5) | Uani | 1.0(3) | 16 | 0.00085(3) |
ADP components: (Show/hide table) [ Help ]
| Atom site label | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|
| Ba | 0.0117(3) | 0.0144(3) | 0.0130(4) | 0 | 0 | 0 |
| Ge1 | 0.010(1) | 0.0123(6) | 0.0324(5) | 0 | 0 | -0.0001(3) |
| Ge2 | 0.0100(4) | 0.0109(6) | 0.0100(3) | 0 | 0 | 0.0003(3) |
| Ge3 | 0.006(1) | 0.0118(9) | 0.0090(6) | 0 | 0 | 0.0016(3) |
| Ge4 | 0.014(9) | 0.013(4) | 0.010(5) | -0.001(3) | -0.001(3) | -0.003(3) |
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_y | q_z |
|---|---|---|---|
| 1 | 0.57000 | 0.00000 | 0.00000 |
| 2 | 1.14000 | 0.00000 | 0.00000 |
| 3 | 1.71000 | 0.00000 | 0.00000 |
Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Displacement axis | Wave vector code |
|---|---|---|---|
| Baz1 | Ba | z | 1 |
| Bax2 | Ba | x | 2 |
| Bay2 | Ba | y | 2 |
| Baz3 | Ba | z | 3 |
| Ge1x1 | Ge1 | x | 1 |
| Ge1y1 | Ge1 | y | 1 |
| Ge1z1 | Ge1 | z | 1 |
| Ge1x2 | Ge1 | x | 2 |
| Ge1y2 | Ge1 | y | 2 |
| Ge1z2 | Ge1 | z | 2 |
| Ge1x3 | Ge1 | x | 3 |
| Ge1y3 | Ge1 | y | 3 |
| Ge2x1 | Ge2 | x | 1 |
| Ge2y1 | Ge2 | y | 1 |
| Ge2z1 | Ge2 | z | 1 |
| Ge2x2 | Ge2 | x | 2 |
| Ge2y2 | Ge2 | y | 2 |
| Ge2z2 | Ge2 | z | 2 |
| Ge2x3 | Ge2 | x | 3 |
| Ge2y3 | Ge2 | y | 3 |
| Ge2z3 | Ge2 | z | 3 |
| Ge3x1 | Ge3 | x | 1 |
| Ge3y1 | Ge3 | y | 1 |
| Ge3z1 | Ge3 | z | 1 |
| Ge3x2 | Ge3 | x | 2 |
| Ge3y2 | Ge3 | y | 2 |
| Ge3z2 | Ge3 | z | 2 |
| Ge3x3 | Ge3 | x | 3 |
| Ge3y3 | Ge3 | y | 3 |
| Ge3z3 | Ge3 | z | 3 |
| Ge4x1 | Ge4 | x | 1 |
| Ge4y1 | Ge4 | y | 1 |
| Ge4z1 | Ge4 | z | 1 |
Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Baz1 | 0 | 0.00925(9) |
| Bax2 | 0 | -0.0010(5) |
| Bay2 | -0.0012(3) | 0 |
| Baz3 | 0 | 0.0036(7) |
| Ge1x1 | 0.0903(9) | 0 |
| Ge1y1 | 0 | 0.0047(9) |
| Ge1z1 | 0 | -0.0099(6) |
| Ge1x2 | 0 | -0.000(2) |
| Ge1y2 | 0.0037(7) | 0 |
| Ge1z2 | -0.0115(4) | 0 |
| Ge1x3 | 0.039(2) | 0 |
| Ge1y3 | 0 | 0.001(1) |
| Ge2x1 | 0.0022(4) | 0 |
| Ge2y1 | 0 | 0.0060(2) |
| Ge2z1 | 0 | 0.0032(1) |
| Ge2x2 | 0 | -0.0046(6) |
| Ge2y2 | -0.0021(3) | 0 |
| Ge2z2 | -0.0002(4) | 0 |
| Ge2x3 | 0.005(4) | 0 |
| Ge2y3 | 0 | -0.0054(9) |
| Ge2z3 | 0 | 0.000(2) |
| Ge3x1 | 0.0030(4) | 0 |
| Ge3y1 | 0 | -0.0058(2) |
| Ge3z1 | 0 | -0.0015(1) |
| Ge3x2 | 0 | -0.0019(6) |
| Ge3y2 | -0.0018(4) | 0 |
| Ge3z2 | -0.0005(3) | 0 |
| Ge3x3 | 0.022(3) | 0 |
| Ge3y3 | 0 | -0.0077(9) |
| Ge3z3 | 0 | 0.0050(8) |
| Ge4x1 | 0.007(6) | 0.007(7) |
| Ge4y1 | -0.006(3) | -0.007(2) |
| Ge4z1 | 0.003(3) | -0.003(2) |
Definition of the occupation Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Wave vector code |
|---|---|---|
| Ge1o1 | Ge1 | 1 |
| Ge1o2 | Ge1 | 2 |
| Ge1o3 | Ge1 | 3 |
| Ge4o1 | Ge4 | 1 |
| Ge4o2 | Ge4 | 2 |
| Ge4o3 | Ge4 | 3 |
Occupation Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Ge1o1 | 0 | 0.070(5) |
| Ge1o2 | 0.335(7) | 0 |
| Ge1o3 | 0 | -0.01(2) |
| Ge4o1 | 0.099(2) | -0.038(3) |
| Ge4o2 | 0.030(3) | -0.026(2) |
| Ge4o3 | 0.000(2) | 0 |
Occupation crenel coefficients: (Show/hide table) [ Help ]
| Atom site label | Center (x0) | Width |
|---|---|---|
| Ge1 | 0.490 | 0.360 |
BaGe55com
Chemical data
Structural Formula Sum: Ba14 Ge78 [ Help ]
Formula weight: 7584.64 Da [ Help ]
Crystallographic data and experimental details
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,-y,1/2+z |
| 4 | -x,-y,1/2+z |
| 5 | 1/2+x,1/2+y,z |
| 6 | 1/2-x,1/2+y,z |
| 7 | 1/2+x,1/2-y,1/2+z |
| 8 | 1/2-x,1/2-y,1/2+z |
Crystal system: orthorhombic [ Help ]
Space group name (H-M): C m c 21 [ Help ]
a: 29.5729(8) Å [ Help ]
b: 11.2228(3) Å [ Help ]
c: 12.7992(3) Å [ Help ]
α: 90 ° [ Help ]
β: 90 ° [ Help ]
γ: 90 ° [ Help ]
Volume: 4247.9(4) Å3 [ Help ]
Z: 2 [ Help ]
Minimum transmission factor: 0.461 [ Help ]
Maximum transmission factor: 1.000 [ Help ]
Absorption correction remarks: Blessing, R. H. (1995) Acta Cryst. A51, 33-38 [ Help ]
Absorption correction type: multi-scan [ Help ]
μ: 33.463 mm-1 [ Help ]
Cell measurement temperature: 295.0 K [ Help ]
Cell determination reflection Nb.: 4322 [ Help ]
θ(min) for cell determination: 1.9 ° [ Help ]
θ(max) for cell determination: 33.5 ° [ Help ]
Refinement details
Total nb. of reflections: 4416 [ Help ]
Nb. of observed reflections: 4416 [ Help ]
Intense reflections threshold: 5.9σ [ Help ]
Refinement based on: Inet [ Help ]
Matrix type used for the least-squares: fullcycle [ Help ]
Weighting scheme: calc [ Help ]
Weighting scheme remarks: 0.0593Log(Fo)4 [ Help ]
Extinction method: none [ Help ]
Nb. of reflections: 4416 [ Help ]
Nb. of parameters: 217 [ Help ]
R(obs): 0.0386 [ Help ]
wR(all): 0.0410 [ Help ]
S(all): 1.01 [ Help ]
Refinement remarks: WARNING: The published thermal displacement parameters have been converted to U,s. [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | x | y | z | ADP type | _atom_site_B_iso_or_equiv | Symmetry multiplicity | Occupancy |
|---|---|---|---|---|---|---|---|---|
| Ba1 | Ba | 0 | 0.2858(4) | 0.25000 | Uani | 1.05(13) | 4 | 0.013 |
| Ba2 | Ba | 0.4295(1) | 0.2852(2) | 0.2589(5) | Uani | 1.11(8) | 8 | 0.013 |
| Ba3 | Ba | 0.1416(1) | 0.2915(3) | 0.2689(4) | Uani | 0.84(7) | 8 | 0.013 |
| Ba4 | Ba | 0.28665(8) | 0.2943(3) | 0.2550(6) | Uani | 0.85(9) | 8 | 0.013 |
| Ge1 | Ge | 0 | 0.5638(7) | 0.3565(7) | Uani | 0.5(2) | 4 | 0.013 |
| Ge2 | Ge | 0 | 0.0348(9) | 0.9145(8) | Uani | 1.1(3) | 4 | 0.013 |
| Ge3 | Ge | 0 | 0.5815(8) | 0.1536(8) | Uani | 0.7(3) | 4 | 0.013 |
| Ge4 | Ge | 0 | 0.2452(8) | 0.9739(7) | Uani | 0.8(2) | 4 | 0.013 |
| Ge5 | Ge | 0 | 0.0490(8) | 0.6033(8) | Uani | 1.2(3) | 4 | 0.013 |
| Ge6 | Ge | 0.0723(2) | 0.0672(5) | 0.3590(6) | Uani | 0.9(2) | 8 | 0.013 |
| Ge7 | Ge | 0.3551(2) | 0.0820(5) | 0.3618(6) | Uani | 0.83(14) | 8 | 0.013 |
| Ge8 | Ge | 0.3548(1) | 0.2508(4) | 0.0415(5) | Uani | 0.86(11) | 8 | 0.013 |
| Ge9 | Ge | 0.4283(3) | 0.0324(8) | 0.9135(7) | Uani | 1.6(2) | 8 | 0.013 |
| Ge10 | Ge | 0.2135(3) | 0.0768(5) | 0.3553(6) | Uani | 1.4(2) | 8 | 0.013 |
| Ge11 | Ge | 0.0714(3) | 0.0743(6) | 0.1556(6) | Uani | 0.8(2) | 8 | 0.013 |
| Ge12 | Ge | 0.1434(3) | 0.0273(5) | 0.6001(6) | Uani | 1.00(13) | 8 | 0.013 |
| Ge13 | Ge | 0.4275(2) | 0.0396(5) | 0.6005(6) | Uani | 0.78(15) | 8 | 0.013 |
| Ge14 | Ge | 0.1428(4) | 0.0434(6) | 0.9160(6) | Uani | 1.03(14) | 8 | 0.013 |
| Ge15 | Ge | 0.2859(2) | 0.0296(6) | 0.9207(6) | Uani | 0.5(2) | 8 | 0.013 |
| Ge16 | Ge | 0.3568(3) | 0.0681(5) | 0.1622(5) | Uani | 0.54(13) | 8 | 0.013 |
| Ge17 | Ge | 0.2147(2) | 0.0732(7) | 0.1581(7) | Uani | 1.1(2) | 8 | 0.013 |
| Ge18 | Ge | 0.2859(2) | 0.0331(5) | 0.6024(6) | Uani | 0.57(15) | 8 | 0.013 |
| Ge19 | Ge | 0.2772(2) | 0.2576(5) | 0.9776(6) | Uani | 1.4(2) | 8 | 0.013 |
| Ge20 | Ge | 0.0865(2) | 0.2569(4) | 0.0384(6) | Uani | 1.38(13) | 8 | 0.013 |
| Ge21 | Ge | 0.1902(1) | 0.2454(4) | 0.0264(5) | Uani | 1.30(11) | 8 | 0.013 |
| Ge22 | Ge | 0.4435(2) | 0.2516(6) | 0.9809(6) | Uani | 1.24(14) | 8 | 0.013 |
ADP components: (Show/hide table) [ Help ]
| Atom site label | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|
| Ba1 | 0.010(3) | 0.014(3) | 0.015(3) | 0 | 0 | -0.001(3) |
| Ba2 | 0.011(3) | 0.013(1) | 0.017(1) | 0.002(2) | -0.002(2) | -0.002(2) |
| Ba3 | 0.010(1) | 0.011(2) | 0.011(1) | 0.001(3) | 0.003(2) | -0.000(1) |
| Ba4 | 0.010(3) | 0.012(2) | 0.010(2) | -0.001(1) | 0.001(2) | 0.001(1) |
| Ge1 | 0.006(5) | 0.005(5) | 0.008(4) | 0 | 0 | 0.000(4) |
| Ge2 | 0.010(5) | 0.015(5) | 0.019(5) | 0 | 0 | -0.000(4) |
| Ge3 | 0.016(6) | 0.004(4) | 0.006(4) | 0 | 0 | 0.001(4) |
| Ge4 | 0.003(4) | 0.016(5) | 0.010(4) | 0 | 0 | 0.003(4) |
| Ge5 | 0.019(5) | 0.011(5) | 0.015(5) | 0 | 0 | 0.004(4) |
| Ge6 | 0.014(4) | 0.009(4) | 0.010(4) | 0.004(4) | -0.000(4) | -0.000(4) |
| Ge7 | 0.005(4) | 0.014(3) | 0.011(3) | 0.006(3) | 0.001(3) | 0.001(3) |
| Ge8 | 0.016(3) | 0.006(3) | 0.009(3) | 0.000(3) | 0.001(1) | -0.000(3) |
| Ge9 | 0.016(4) | 0.028(4) | 0.016(4) | -0.003(4) | 0.003(3) | 0.001(3) |
| Ge10 | 0.018(4) | 0.019(4) | 0.015(4) | 0.003(4) | 0.001(3) | -0.000(3) |
| Ge11 | 0.010(4) | 0.008(4) | 0.011(3) | -0.004(3) | -0.004(3) | -0.003(3) |
| Ge12 | 0.009(3) | 0.016(3) | 0.013(3) | -0.000(4) | -0.000(4) | -0.001(2) |
| Ge13 | 0.011(4) | 0.016(4) | 0.011(3) | -0.003(4) | -0.003(4) | 0.001(3) |
| Ge15 | 0.010(4) | 0.003(4) | 0.005(3) | -0.001(3) | 0.000(3) | -0.001(3) |
| Ge16 | 0.008(3) | 0.008(3) | 0.006(3) | 0.003(3) | 0.005(3) | 0.002(2) |
| Ge17 | 0.005(5) | 0.024(5) | 0.014(4) | -0.005(3) | -0.004(3) | 0.000(4) |
| Ge18 | 0.006(4) | 0.008(4) | 0.008(3) | 0.001(3) | -0.001(3) | 0.000(3) |
| Ge19 | 0.024(4) | 0.015(4) | 0.014(3) | 0.001(4) | -0.006(3) | 0.001(3) |
| Ge20 | 0.023(3) | 0.014(3) | 0.016(3) | -0.001(3) | -0.006(3) | 0.000(3) |
| Ge21 | 0.030(3) | 0.010(3) | 0.009(2) | 0.001(3) | 0.009(2) | 0.001(2) |
| Ge22 | 0.020(3) | 0.011(4) | 0.015(3) | 0.001(3) | -0.001(3) | -0.001(3) |
BaGe6
Chemical data
Structural Formula Sum: Ba1 Ge6 [ Help ]
Formula weight: 572.9 Da [ Help ]
Crystallographic data and experimental details
Crystal system: orthorhombic [ Help ]
Space group name (H-M): C m c m [ Help ]
Space group nb.: 63 [ 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,-y,1/2+z |
| 4 | -x,-y,1/2+z |
| 5 | -x,-y,-z |
| 6 | x,-y,-z |
| 7 | -x,y,1/2-z |
| 8 | x,y,1/2-z |
| 9 | 1/2+x,1/2+y,z |
| 10 | 1/2-x,1/2+y,z |
| 11 | 1/2+x,1/2-y,1/2+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,-z |
| 15 | 1/2-x,1/2+y,1/2-z |
| 16 | 1/2+x,1/2+y,1/2-z |
a: 4.7690(7) Å [ Help ]
b: 10.777(2) Å [ Help ]
c: 12.385(2) Å [ Help ]
α: 90 ° [ Help ]
β: 90 ° [ Help ]
γ: 90 ° [ Help ]
Volume: 636.6(2) Å3 [ Help ]
Z: 4 [ Help ]
Cell measurement temperature: 293 K [ Help ]
μ: 78.845 mm-1 [ Help ]
Refinement details
R(obs): 0.0286 [ Help ]
wR(obs): 0.0477 [ Help ]
R(all): 0.0289 [ Help ]
wR(all): 0.0477 [ Help ]
S(all): 3.45 [ Help ]
Nb. of parameters: 24 [ Help ]
Number of restraints: 0 [ Help ]
Number of constraints: 0 [ Help ]
Weighting scheme: sigma [ Help ]
Δ/σ(max): 0.0428 [ Help ]
Δ/σ(mean): 0.0097 [ Help ]
Δρ(max): 1.13 e_Å-3 [ Help ]
Δρ(min): -1.12 e_Å-3 [ 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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Ba1 | Ba | 0 | 0.2696(18) | 0.25 | Uiso | 0.014(5) | 4 | 1 | d | . | . | . |
| Ge1 | Ge | 0 | 0.249(3) | 0.5357(13) | Uiso | 0.017(3) | 8 | 1 | d | . | . | . |
| Ge2 | Ge | 0 | 0.446(2) | 0.6440(16) | Uiso | 0.017(3) | 8 | 1 | d | . | . | . |
| Ge3 | Ge | 0 | 0.0234(18) | 0.598(2) | Uiso | 0.017(3) | 8 | 1 | d | . | . | . |
BaGe5
Chemical data
Formula moiety: Ge5, Ba [ Help ]
Structural Formula Sum: Ba Ge5 [ Help ]
Formula weight: 500.38 Da [ Help ]
Crystallographic data and experimental details
Crystal system: orthorhombic [ Help ]
Space group name (H-M): I m m a [ Help ]
Space group name (Hall): -I 2b 2 [ Help ]
Space group nb.: 74 [ 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+1/2,-z |
| 4 | x,-y,-z |
| 5 | -x,-y,-z |
| 6 | x,y+1/2,-z |
| 7 | x,-y+1/2,z |
| 8 | -x,y,z |
| 9 | x+1/2,y+1/2,z+1/2 |
| 10 | -x+1/2,-y,z+1/2 |
| 11 | -x+1/2,y,-z+1/2 |
| 12 | x+1/2,-y+1/2,-z+1/2 |
| 13 | -x+1/2,-y+1/2,-z+1/2 |
| 14 | x+1/2,y,-z+1/2 |
| 15 | x+1/2,-y,z+1/2 |
| 16 | -x+1/2,y+1/2,z+1/2 |
a: 8.3421(8) Å [ Help ]
b: 4.8728(5) Å [ Help ]
c: 13.7202(9) Å [ Help ]
α: 90 ° [ Help ]
β: 90 ° [ Help ]
γ: 90 ° [ Help ]
Volume: 557.72(9) Å3 [ Help ]
Z: 4 [ Help ]
Cell measurement temperature: 293 K [ Help ]
μ: 8.419 mm-1 [ Help ]
Refinement details
R(obs): 0.0126 [ Help ]
wR(obs): 0.0186 [ Help ]
R(all): 0.0126 [ Help ]
wR(all): 0.0186 [ Help ]
S(all): 0.76 [ Help ]
Nb. of parameters: 12 [ Help ]
Number of restraints: 0 [ Help ]
Number of constraints: 0 [ Help ]
Weighting scheme: sigma [ Help ]
Δ/σ(max): 0.0065 [ Help ]
Δ/σ(mean): 0.0009 [ Help ]
Δρ(max): 0.53 e_Å-3 [ Help ]
Δρ(min): -0.44 e_Å-3 [ 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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Ba1 | Ba | 0 | 0.25 | 0.7826(3) | Uiso | 0.0104(10) | 4 | 1 | d | . | . | . |
| Ge1 | Ge | 0 | 0.25 | 0.0397(6) | Uiso | 0.010(2) | 4 | 1 | d | . | . | . |
| Ge2 | Ge | 0.1534(5) | 0.25 | 0.5576(3) | Uiso | 0.0097(14) | 8 | 1 | d | . | . | . |
| Ge3 | Ge | 0.2754(6) | 0.25 | 0.1274(3) | Uiso | 0.0086(14) | 8 | 1 | d | . | . | . |