Description of Ba1+xNixRh1-xO3 with x = 0.1170(5) in superspace: modulated composite versus modulated-layer structure
Authors:Schonleber, Andreas; Zuniga, F. Javier; Perez-Mato, J. Manuel; Darriet, Jacques; zur Loye, Hans-Conrad
Journal:Acta Crystallographica, Section B 62 197-204 (2006)
DOI:https://doi.org/10.1107/S0108768105039212
B-IncStrDB ID: JSPb5ze4QFt Entry date: 2022-01-28 Last revision: 2022-01-28
modulated_composite
Chemical data
Structural Formula Sum: Ba1.117 Ni0.117 O3 Rh0.883 [ Help ]
Formula weight: 299.1 Da [ Help ]
Crystallographic data and experimental details
Crystal system: trigonal [ Help ]
Superspace group name: R-3m(00γ)0s [ Help ]
Symmetry operations of the superspace group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x1,x2,x3,x4 |
| 2 | -x2,x1-x2,x3,x4 |
| 3 | -x2,-x1,x3,1/2+x4 |
| 4 | -x1+x2,-x1,x3,x4 |
| 5 | x1,x1-x2,x3,1/2+x4 |
| 6 | -x1+x2,x2,x3,1/2+x4 |
| 7 | -x1,-x2,-x3,-x4 |
| 8 | x2,-x1+x2,-x3,-x4 |
| 9 | x2,x1,-x3,1/2-x4 |
| 10 | x1-x2,x1,-x3,-x4 |
| 11 | -x1,-x1+x2,-x3,1/2-x4 |
| 12 | x1-x2,-x2,-x3,1/2-x4 |
| 13 | 1/3+x1,2/3+x2,2/3+x3,x4 |
| 14 | 1/3-x2,2/3+x1-x2,2/3+x3,x4 |
| 15 | 1/3-x2,2/3-x1,2/3+x3,1/2+x4 |
| 16 | 1/3-x1+x2,2/3-x1,2/3+x3,x4 |
| 17 | 1/3+x1,2/3+x1-x2,2/3+x3,1/2+x4 |
| 18 | 1/3-x1+x2,2/3+x2,2/3+x3,1/2+x4 |
| 19 | 1/3-x1,2/3-x2,2/3-x3,-x4 |
| 20 | 1/3+x2,2/3-x1+x2,2/3-x3,-x4 |
| 21 | 1/3+x2,2/3+x1,2/3-x3,1/2-x4 |
| 22 | 1/3+x1-x2,2/3+x1,2/3-x3,-x4 |
| 23 | 1/3-x1,2/3-x1+x2,2/3-x3,1/2-x4 |
| 24 | 1/3+x1-x2,2/3-x2,2/3-x3,1/2-x4 |
| 25 | 2/3+x1,1/3+x2,1/3+x3,x4 |
| 26 | 2/3-x2,1/3+x1-x2,1/3+x3,x4 |
| 27 | 2/3-x2,1/3-x1,1/3+x3,1/2+x4 |
| 28 | 2/3-x1+x2,1/3-x1,1/3+x3,x4 |
| 29 | 2/3+x1,1/3+x1-x2,1/3+x3,1/2+x4 |
| 30 | 2/3-x1+x2,1/3+x2,1/3+x3,1/2+x4 |
| 31 | 2/3-x1,1/3-x2,1/3-x3,-x4 |
| 32 | 2/3+x2,1/3-x1+x2,1/3-x3,-x4 |
| 33 | 2/3+x2,1/3+x1,1/3-x3,1/2-x4 |
| 34 | 2/3+x1-x2,1/3+x1,1/3-x3,-x4 |
| 35 | 2/3-x1,1/3-x1+x2,1/3-x3,1/2-x4 |
| 36 | 2/3+x1-x2,1/3-x2,1/3-x3,1/2-x4 |
a: 10.0576(8) Å [ Help ]
b: 10.0576(8) Å [ Help ]
c: 2.5862(8) Å [ Help ]
α: 90 ° [ Help ]
β: 90 ° [ Help ]
γ: 120 ° [ Help ]
Volume: 226.56(7) Å3 [ Help ]
Z: 3 [ Help ]
Modulation dimension: 1 [ Help ]
Number of subsystems: 2 [ Help ]
Subsystem code: 1 [ Help ]
Subsystem description: 1-st subsystem [ Help ]
W matrix:
| 1.0 | 0.0 | 0.0 | 0.0 |
| 0.0 | 1.0 | 0.0 | 0.0 |
| 0.0 | 0.0 | 1.0 | 0.0 |
| 0.0 | 0.0 | 0.0 | 1.0 |
Subsystem code: 2 [ Help ]
Subsystem description: 2-nd subsystem [ Help ]
W matrix:
| 1.0 | 0.0 | 0.0 | 0.0 |
| 0.0 | 1.0 | 0.0 | 0.0 |
| 0.0 | 0.0 | 0.0 | 1.0 |
| 0.0 | 0.0 | 1.0 | 0.0 |
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.00000 | 0.00000 | 0.5585(5) |
μ: 19.776 mm-1 [ Help ]
Absorption correction type: none [ Help ]
Minimum transmission factor: 1.000 [ Help ]
Maximum transmission factor: 1.000 [ Help ]
Refinement details
Total nb. of reflections: 1955 [ Help ]
Nb. of observed reflections: 1127 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: F [ Help ]
R(all): 0.0379 [ Help ]
R(obs): 0.0379 [ Help ]
wR(obs): 0.0481 [ Help ]
wR(all): 0.0481 [ Help ]
S(all): 1.26 [ Help ]
Nb. of reflections: 1127 [ Help ]
Nb. of parameters: 53 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(F)+0.000625F2) [ Help ]
Δ/σ(max): 0.0002 [ Help ]
Δ/σ(mean): 0.0001 [ Help ]
Δρ(max): 2.01 e_Å-3 [ Help ]
Δρ(min): -2.54 e_Å-3 [ Help ]
Extinction method: none [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom symbol | Atom site label | Subsystem | x | y | z | Uiso/equiv | ADP type | Coords from (d)iffraction or (c)alculated | Coords restraints or constraints | Occupancy | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| O | O | 1 | 0.1513(5) | 0 | 0.5 | 0.039(3) | Uani | d | . | 1 | . | . |
| Rh | Rh | 1 | 0 | 0 | 0 | 0.0145(4) | Uani | d | . | 1 | . | . |
| Ni | Ni | 1 | 0 | 0 | 0 | 0.034(2) | Uani | d | . | 1 | . | . |
| Ba | Ba1 | 2 | 0.6483(4) | 0 | 0.25 | 0.0104(4) | Uani | d | . | 1 | . | . |
| Ba | Ba2 | 2 | 0.6721(2) | 0 | 0.25 | 0.0169(5) | Uani | d | . | 1 | . | . |
ADP components: (Show/hide table) [ Help ]
| Atom site label | U11 | U22 | U33 | U12 | U13 | U23 | Atom site symbol |
|---|---|---|---|---|---|---|---|
| O | 0.037(3) | 0.064(6) | 0.024(2) | 0.032(3) | 0.0070(15) | 0.014(3) | O |
| Rh | 0.0066(2) | 0.0066(2) | 0.0304(10) | 0.00331(12) | 0 | 0 | Rh |
| Ni | 0.024(2) | 0.024(2) | 0.053(5) | 0.0122(10) | 0 | 0 | Ni |
| Ba1 | 0.0072(4) | 0.0081(5) | 0.0160(9) | 0.0041(3) | -0.0005(2) | -0.0010(4) | Ba |
| Ba2 | 0.0111(9) | 0.0186(5) | 0.0236(7) | 0.0093(3) | 0.00620(14) | 0.0124(3) | Ba |
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 | 0.00000 | 0.00000 | 0.55850 |
| 2 | 0.00000 | 0.00000 | 1.11700 |
Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Displacement axis | Wave vector code |
|---|---|---|---|
| Ox1 | O | x | 1 |
| Oy1 | O | y | 1 |
| Oz1 | O | z | 1 |
| Ox2 | O | x | 2 |
| Oy2 | O | y | 2 |
| Oz2 | O | z | 2 |
| Rhx1 | Rh | x | 1 |
| Rhy1 | Rh | y | 1 |
| Rhz1 | Rh | z | 1 |
| Rhx2 | Rh | x | 2 |
| Rhy2 | Rh | y | 2 |
| Rhz2 | Rh | z | 2 |
| Ba2x1 | Ba2 | x | 1 |
| Ba2y1 | Ba2 | y | 1 |
| Ba2z1 | Ba2 | z | 1 |
Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Ox1 | -0.0016(4) | 0.0092(7) |
| Oy1 | -0.0033(9) | 0 |
| Oz1 | -0.012(2) | 0 |
| Ox2 | 0.0031(7) | 0.0009(4) |
| Oy2 | 0 | 0.0017(8) |
| Oz2 | 0 | 0.0153(17) |
| Rhx1 | 0 | 0 |
| Rhy1 | 0 | 0 |
| Rhz1 | 0 | 0.0164(7) |
| Rhx2 | 0 | 0 |
| Rhy2 | 0 | 0 |
| Rhz2 | 0 | -0.0221(8) |
| Ba2x1 | 0.0063(9) | -0.00084(19) |
| Ba2y1 | 0 | -0.0017(4) |
| Ba2z1 | 0 | 0.0005(5) |
Definition of the ADP Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Tensor element | Wave vector code |
|---|---|---|---|
| OU111 | O | U11 | 1 |
| OU221 | O | U22 | 1 |
| OU331 | O | U33 | 1 |
| OU121 | O | U12 | 1 |
| OU131 | O | U13 | 1 |
| OU231 | O | U23 | 1 |
| OU112 | O | U11 | 2 |
| OU222 | O | U22 | 2 |
| OU332 | O | U33 | 2 |
| OU122 | O | U12 | 2 |
| OU132 | O | U13 | 2 |
| OU232 | O | U23 | 2 |
| RhU111 | Rh | U11 | 1 |
| RhU221 | Rh | U22 | 1 |
| RhU331 | Rh | U33 | 1 |
| RhU121 | Rh | U12 | 1 |
| RhU131 | Rh | U13 | 1 |
| RhU231 | Rh | U23 | 1 |
| RhU112 | Rh | U11 | 2 |
| RhU222 | Rh | U22 | 2 |
| RhU332 | Rh | U33 | 2 |
| RhU122 | Rh | U12 | 2 |
| RhU132 | Rh | U13 | 2 |
| RhU232 | Rh | U23 | 2 |
ADP Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| OU111 | 0.008(3) | -0.039(4) |
| OU221 | 0 | -0.067(8) |
| OU331 | 0 | -0.011(4) |
| OU121 | 0.008(3) | -0.034(4) |
| OU131 | 0.013(2) | -0.012(2) |
| OU231 | 0 | -0.023(4) |
| OU112 | -0.023(3) | -0.009(3) |
| OU222 | -0.032(5) | 0 |
| OU332 | 0.006(4) | 0 |
| OU122 | -0.016(2) | -0.009(3) |
| OU132 | -0.0081(18) | -0.0074(19) |
| OU232 | -0.016(4) | 0 |
| RhU111 | 0.0021(5) | 0 |
| RhU221 | 0.0021(5) | 0 |
| RhU331 | -0.0258(15) | 0 |
| RhU121 | 0.0010(3) | 0 |
| RhU131 | 0 | 0 |
| RhU231 | 0 | 0 |
| RhU112 | -0.0037(7) | 0 |
| RhU222 | -0.0037(7) | 0 |
| RhU332 | 0.0151(15) | 0 |
| RhU122 | -0.0018(3) | 0 |
| RhU132 | 0 | 0 |
| RhU232 | 0 | 0 |
Displacive sawtooth coefficients: (Show/hide table) [ Help ]
| Atom site label | Ax | Ay | Az | Center (x0) | Width |
|---|---|---|---|---|---|
| O | 0 | 0 | -0.1449 | 0.25 | 0.5 |
| Rh | 0 | 0 | -0.1112 | 0 | 0.4415 |
| Ni | 0 | 0 | -0.0175 | 0.25 | 0.0585 |
Occupation crenel coefficients: (Show/hide table) [ Help ]
| Atom site label | Center (x0) | Width |
|---|---|---|
| Ba1 | 0 | 0.1047 |
| Ba2 | 0.5 | 0.2286 |
modulated_layer
Chemical data
Structural Formula Sum: Ba1 Ni0.105 O2.686 Rh0.791 [ Help ]
Formula weight: 267.9 Da [ Help ]
Crystallographic data and experimental details
Crystal system: trigonal [ Help ]
Superspace group name: X-3c1(00γ)000 [ Help ]
Symmetry operations of the superspace group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x1,x2,x3,x4 |
| 2 | -x2,x1-x2,x3,x4 |
| 3 | -x2,-x1,1/2+x3,x4 |
| 4 | -x1+x2,-x1,x3,x4 |
| 5 | x1,x1-x2,1/2+x3,x4 |
| 6 | -x1+x2,x2,1/2+x3,x4 |
| 7 | -x1,-x2,-x3,-x4 |
| 8 | x2,-x1+x2,-x3,-x4 |
| 9 | x2,x1,1/2-x3,-x4 |
| 10 | x1-x2,x1,-x3,-x4 |
| 11 | -x1,-x1+x2,1/2-x3,-x4 |
| 12 | x1-x2,-x2,1/2-x3,-x4 |
| 13 | 1/3+x1,2/3+x2,x3,1/3+x4 |
| 14 | 1/3-x2,2/3+x1-x2,x3,1/3+x4 |
| 15 | 1/3-x2,2/3-x1,1/2+x3,1/3+x4 |
| 16 | 1/3-x1+x2,2/3-x1,x3,1/3+x4 |
| 17 | 1/3+x1,2/3+x1-x2,1/2+x3,1/3+x4 |
| 18 | 1/3-x1+x2,2/3+x2,1/2+x3,1/3+x4 |
| 19 | 1/3-x1,2/3-x2,-x3,1/3-x4 |
| 20 | 1/3+x2,2/3-x1+x2,-x3,1/3-x4 |
| 21 | 1/3+x2,2/3+x1,1/2-x3,1/3-x4 |
| 22 | 1/3+x1-x2,2/3+x1,-x3,1/3-x4 |
| 23 | 1/3-x1,2/3-x1+x2,1/2-x3,1/3-x4 |
| 24 | 1/3+x1-x2,2/3-x2,1/2-x3,1/3-x4 |
| 25 | 2/3+x1,1/3+x2,x3,2/3+x4 |
| 26 | 2/3-x2,1/3+x1-x2,x3,2/3+x4 |
| 27 | 2/3-x2,1/3-x1,1/2+x3,2/3+x4 |
| 28 | 2/3-x1+x2,1/3-x1,x3,2/3+x4 |
| 29 | 2/3+x1,1/3+x1-x2,1/2+x3,2/3+x4 |
| 30 | 2/3-x1+x2,1/3+x2,1/2+x3,2/3+x4 |
| 31 | 2/3-x1,1/3-x2,-x3,2/3-x4 |
| 32 | 2/3+x2,1/3-x1+x2,-x3,2/3-x4 |
| 33 | 2/3+x2,1/3+x1,1/2-x3,2/3-x4 |
| 34 | 2/3+x1-x2,1/3+x1,-x3,2/3-x4 |
| 35 | 2/3-x1,1/3-x1+x2,1/2-x3,2/3-x4 |
| 36 | 2/3+x1-x2,1/3-x2,1/2-x3,2/3-x4 |
a: 10.0576(8) Å [ Help ]
b: 10.0576(8) Å [ Help ]
c: 4.6306(7) Å [ Help ]
α: 90 ° [ Help ]
β: 90 ° [ Help ]
γ: 120 ° [ Help ]
Volume: 405.65(8) Å3 [ Help ]
Z: 6 [ Help ]
Modulation dimension: 1 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.00000 | 0.00000 | 0.2095(7) |
μ: 19.78 mm-1 [ Help ]
Absorption correction type: none [ Help ]
Minimum transmission factor: 1.000 [ Help ]
Maximum transmission factor: 1.000 [ Help ]
Refinement details
Total nb. of reflections: 2495 [ Help ]
Nb. of observed reflections: 1195 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: F [ Help ]
R(all): 0.0382 [ Help ]
R(obs): 0.0382 [ Help ]
wR(obs): 0.0504 [ Help ]
wR(all): 0.0504 [ Help ]
S(all): 1.31 [ Help ]
Nb. of reflections: 1195 [ Help ]
Nb. of parameters: 53 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(F)+0.000625F2) [ Help ]
Δ/σ(max): 0.0003 [ Help ]
Δ/σ(mean): 0.0001 [ Help ]
Δρ(max): 1.85 e_Å-3 [ Help ]
Δρ(min): -2.38 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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
| O | O | 0.1521(5) | 0 | 0.25 | 0.037(3) | Uani | d | . | 1 | . | . |
| Rh | Rh | 0 | 0 | 0 | 0.0166(4) | Uani | d | . | 1 | . | . |
| Ni | Ni | 0 | 0 | 0.25 | 0.032(4) | Uani | d | . | 1 | . | . |
| Ba | Ba1 | 0.6467(8) | 0 | 0.25 | 0.0083(6) | Uani | d | . | 1 | . | . |
| Ba | Ba2 | 0.67341(18) | 0 | 0.25 | 0.0171(8) | Uani | d | . | 1 | . | . |
ADP components: (Show/hide table) [ Help ]
| Atom site label | U11 | U22 | U33 | U12 | U13 | U23 | Atom site symbol |
|---|---|---|---|---|---|---|---|
| O | 0.032(2) | 0.059(5) | 0.028(3) | 0.030(2) | 0.0056(14) | 0.011(3) | O |
| Rh | 0.0091(4) | 0.0091(4) | 0.0317(9) | 0.0046(2) | 0 | 0 | Rh |
| Ni | 0.002(4) | 0.002(4) | 0.091(10) | 0.0010(18) | 0 | 0 | Ni |
| Ba1 | 0.0060(8) | 0.0068(7) | 0.0125(9) | 0.0034(4) | -0.0017(3) | -0.0033(5) | Ba |
| Ba2 | 0.0124(9) | 0.0159(14) | 0.0241(7) | 0.0079(7) | 0.00579(14) | 0.0116(3) | Ba |
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 | 0.00000 | 0.00000 | 0.20950 |
| 2 | 0.00000 | 0.00000 | 0.41900 |
Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Displacement axis | Wave vector code |
|---|---|---|---|
| Ox1 | O | x | 1 |
| Oy1 | O | y | 1 |
| Oz1 | O | z | 1 |
| Ox2 | O | x | 2 |
| Oy2 | O | y | 2 |
| Oz2 | O | z | 2 |
| Rhx1 | Rh | x | 1 |
| Rhy1 | Rh | y | 1 |
| Rhz1 | Rh | z | 1 |
| Rhx2 | Rh | x | 2 |
| Rhy2 | Rh | y | 2 |
| Rhz2 | Rh | z | 2 |
| Ba2x1 | Ba2 | x | 1 |
| Ba2y1 | Ba2 | y | 1 |
| Ba2z1 | Ba2 | z | 1 |
Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Ox1 | 0.0073(5) | 0.0007(3) |
| Oy1 | 0 | 0.0014(5) |
| Oz1 | 0 | 0.0028(10) |
| Ox2 | -0.0028(7) | -0.0004(4) |
| Oy2 | 0 | -0.0009(7) |
| Oz2 | 0 | -0.0078(15) |
| Rhx1 | 0 | 0 |
| Rhy1 | 0 | 0 |
| Rhz1 | 0 | 0.0078(3) |
| Rhx2 | 0 | 0 |
| Rhy2 | 0 | 0 |
| Rhz2 | 0 | -0.0154(7) |
| Ba2x1 | -0.0031(8) | 0.0010(4) |
| Ba2y1 | 0 | 0.0020(8) |
| Ba2z1 | 0 | -0.0038(14) |
Definition of the ADP Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Tensor element | Wave vector code |
|---|---|---|---|
| OU111 | O | U11 | 1 |
| OU221 | O | U22 | 1 |
| OU331 | O | U33 | 1 |
| OU121 | O | U12 | 1 |
| OU131 | O | U13 | 1 |
| OU231 | O | U23 | 1 |
| OU112 | O | U11 | 2 |
| OU222 | O | U22 | 2 |
| OU332 | O | U33 | 2 |
| OU122 | O | U12 | 2 |
| OU132 | O | U13 | 2 |
| OU232 | O | U23 | 2 |
| RhU111 | Rh | U11 | 1 |
| RhU221 | Rh | U22 | 1 |
| RhU331 | Rh | U33 | 1 |
| RhU121 | Rh | U12 | 1 |
| RhU131 | Rh | U13 | 1 |
| RhU231 | Rh | U23 | 1 |
| RhU112 | Rh | U11 | 2 |
| RhU222 | Rh | U22 | 2 |
| RhU332 | Rh | U33 | 2 |
| RhU122 | Rh | U12 | 2 |
| RhU132 | Rh | U13 | 2 |
| RhU232 | Rh | U23 | 2 |
ADP Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| OU111 | -0.027(3) | -0.0018(15) |
| OU221 | -0.053(5) | 0 |
| OU331 | -0.018(4) | 0 |
| OU121 | -0.027(3) | -0.0018(15) |
| OU131 | -0.0078(17) | -0.0075(14) |
| OU231 | -0.016(3) | 0 |
| OU112 | 0.018(2) | 0.004(2) |
| OU222 | 0.031(4) | 0 |
| OU332 | 0.004(4) | 0 |
| OU122 | 0.015(2) | 0.004(2) |
| OU132 | 0.0072(16) | 0.0067(19) |
| OU232 | 0.014(3) | 0 |
| RhU111 | -0.0027(6) | 0 |
| RhU221 | -0.0027(6) | 0 |
| RhU331 | -0.0262(12) | 0 |
| RhU121 | -0.0014(3) | 0 |
| RhU131 | 0 | 0 |
| RhU231 | 0 | 0 |
| RhU112 | 0.0022(7) | 0 |
| RhU222 | 0.0022(7) | 0 |
| RhU332 | 0.0249(9) | 0 |
| RhU122 | 0.0011(4) | 0 |
| RhU132 | 0 | 0 |
| RhU232 | 0 | 0 |
Displacive sawtooth coefficients: (Show/hide table) [ Help ]
| Atom site label | Ax | Ay | Az | Center (x0) | Width |
|---|---|---|---|---|---|
| O | 0 | 0 | 0.1691 | 0 | 0.8953 |
| Rh | 0 | 0 | 0.1557 | 0 | 0.7905 |
| Ni | 0 | 0 | 0.0206 | 0.5 | 0.1047 |
Occupation crenel coefficients: (Show/hide table) [ Help ]
| Atom site label | Center (x0) | Width |
|---|---|---|
| Ba1 | 0.5 | 0.1047 |
| Ba2 | 0 | 0.2286 |