Crystal Structure of Ba12Co11O33. Reinvestigation Using the Superspace Group Approach of Orthorhombic Oxides A1+x(A'xB1-x)O3 Based on [A8O24] and [A8A'2O18] Layers
Authors:Darriet, J.; Elcoro, L.; El Abed, A.; Gaudin, E.; Perez-Mato, J.M.
Journal:Chemistry of Materials 14 3349-3363 (2002)
DOI:https://doi.org/10.1021/cm0211610
B-IncStrDB ID: MEXIsTo8deU Entry date: 2022-01-04 Last revision: 2022-02-15
Bai12Col11033-layer
Chemical data
Structural Formula Sum: Ba1 Co0.916667 O2.75 [ Help ]
Formula weight: 235.4 Da [ Help ]
Crystallographic data and experimental details
a: 11.4129(2) Å [ Help ]
b: 19.7677(2) Å [ Help ]
c: 4.53240(10) Å [ Help ]
α: 90 ° [ Help ]
β: 90 ° [ Help ]
γ: 90 ° [ Help ]
Volume: 1022.54(3) Å3 [ Help ]
Z: 16 [ 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 | 0.16667 |
Crystal system: orthorhombic [ Help ]
Superspace group name (ITC): Xdcd(00γ)qq0 [ Help ]
Symmetry operations of the superspace group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x1,x2,x3,x4 |
| 2 | -x1,1/4+x2,x3,1/4+x4 |
| 3 | 1/4+x1,-x2,1/2+x3,1/4+x4 |
| 4 | 1/4+x1,1/4+x2,1/2-x3,-x4 |
| 5 | -x1,-x2,-x3,-x4 |
| 6 | x1,1/4-x2,-x3,1/4-x4 |
| 7 | 1/4-x1,x2,1/2-x3,1/4-x4 |
| 8 | 1/4-x1,1/4-x2,1/2+x3,x4 |
| 9 | 1/2+x1,1/2+x2,x3,x4 |
| 10 | 1/2-x1,3/4+x2,x3,1/4+x4 |
| 11 | 3/4+x1,1/2-x2,1/2+x3,1/4+x4 |
| 12 | 3/4+x1,3/4+x2,1/2-x3,-x4 |
| 13 | 1/2-x1,1/2-x2,-x3,-x4 |
| 14 | 1/2+x1,3/4-x2,-x3,1/4-x4 |
| 15 | 3/4-x1,1/2+x2,1/2-x3,1/4-x4 |
| 16 | 3/4-x1,3/4-x2,1/2+x3,x4 |
| 17 | 1/2+x1,x2,x3,1/2+x4 |
| 18 | 1/2-x1,1/4+x2,x3,3/4+x4 |
| 19 | 3/4+x1,-x2,1/2+x3,3/4+x4 |
| 20 | 3/4+x1,1/4+x2,1/2-x3,1/2-x4 |
| 21 | 1/2-x1,-x2,-x3,1/2-x4 |
| 22 | 1/2+x1,1/4-x2,-x3,3/4-x4 |
| 23 | 3/4-x1,x2,1/2-x3,3/4-x4 |
| 24 | 3/4-x1,1/4-x2,1/2+x3,1/2+x4 |
| 25 | x1,1/2+x2,x3,1/2+x4 |
| 26 | -x1,3/4+x2,x3,3/4+x4 |
| 27 | 1/4+x1,1/2-x2,1/2+x3,3/4+x4 |
| 28 | 1/4+x1,3/4+x2,1/2-x3,1/2-x4 |
| 29 | -x1,1/2-x2,-x3,1/2-x4 |
| 30 | x1,3/4-x2,-x3,3/4-x4 |
| 31 | 1/4-x1,1/2+x2,1/2-x3,3/4-x4 |
| 32 | 1/4-x1,3/4-x2,1/2+x3,1/2+x4 |
Absorption correction type: none [ Help ]
μ: 20.991 mm-1 [ Help ]
Minimum transmission factor: 1.000 [ Help ]
Maximum transmission factor: 1.000 [ Help ]
Refinement details
h(min): -17 [ Help ]
h(max): 17 [ Help ]
k(min): -29 [ Help ]
k(max): 30 [ Help ]
l(min): 0 [ Help ]
l(max): 7 [ Help ]
m1(min): -3 [ Help ]
m1(max): 3 [ Help ]
Intense reflections threshold: 3 [ Help ]
Total nb. of reflections: 4625 [ Help ]
Nb. of observed reflections: 4625 [ Help ]
Refinement based on: Fsqd [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/σ2(I) [ Help ]
R(obs): 0.0436 [ Help ]
wR(obs): 0.0849 [ Help ]
R(all): 0.0436 [ Help ]
wR(all): 0.0849 [ Help ]
Nb. of reflections: 4625 [ Help ]
Nb. of parameters: 151 [ Help ]
S(all): 1.24 [ Help ]
Δ/σ(max): 0.0017 [ Help ]
Δ/σ(mean): 0.0001 [ Help ]
Δρ(max): 3.28 e_Å-3 [ Help ]
Δρ(min): -2.98 e_Å-3 [ Help ]
Extinction method: B-C type 1 Gaussian isotropic [ Help ]
Extinction coefficient: 0.0084(12) [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | ADP type | x | y | z | Uiso/equiv | Symmetry multiplicity | Occupancy |
|---|---|---|---|---|---|---|---|---|
| Co1 | Co | Uani | 0.8751(2) | 0.875 | 0 | 0.0125(6) | 16 | 1 |
| Co1p | Co | Uani | 0.8764(9) | 0.8752(3) | 0.3221(12) | 0.014(2) | 32 | 0.5 |
| O1 | O | Uani | 0.875 | -0.0521(6) | 0.25 | 0.021(2) | 16 | 1 |
| O2 | O | Uani | 0.7661(8) | 0.8390(4) | 0.2517(14) | 0.0189(14) | 32 | 1 |
| Ba | Ba | Uani | 0.875 | 0.70841(4) | 0.25 | 0.01508(18) | 16 | 1 |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| Co1 | Co | 0.0100(10) | 0.0102(9) | 0.0174(11) | 0 | 0 | 0.0001(8) |
| Co1p | Co | 0.013(3) | 0.011(3) | 0.019(5) | -0.003(3) | 0.003(5) | 0.000(2) |
| O1 | O | 0.027(4) | 0.019(4) | 0.017(3) | 0 | 0.003(3) | 0 |
| O2 | O | 0.018(2) | 0.022(2) | 0.018(2) | -0.005(2) | 0.001(2) | 0.002(2) |
| Ba | Ba | 0.0134(3) | 0.0140(3) | 0.0178(2) | 0 | -0.0006(4) | 0 |
Occupation crenel coefficients: (Show/hide table) [ Help ]
| Atom site label | Center (x0) | Width |
|---|---|---|
| Co1p | 0.875 | 0.083333 |
| O1 | 0.375 | 0.916667 |
| O2 | 0.375 | 0.916667 |
Displacive sawtooth coefficients: (Show/hide table) [ Help ]
| Atom site label | Ax | Ay | Az | Center (x0) | Width |
|---|---|---|---|---|---|
| Co1 | 0 | 0 | 0.155 | 0.375 | 0.83333 |
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 | 0.16667 |
| 2 | 0.00000 | 0.00000 | 0.33333 |
| 3 | 0.00000 | 0.00000 | 0.50000 |
| 4 | 0.00000 | 0.00000 | 0.66667 |
| 5 | 0.00000 | 0.00000 | 0.83333 |
Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Displacement axis | Wave vector code |
|---|---|---|---|
| Co1x1 | Co1 | x | 1 |
| Co1y1 | Co1 | y | 1 |
| Co1z1 | Co1 | z | 1 |
| Co1x2 | Co1 | x | 2 |
| Co1y2 | Co1 | y | 2 |
| Co1z2 | Co1 | z | 2 |
| Co1x3 | Co1 | x | 3 |
| Co1y3 | Co1 | y | 3 |
| Co1z3 | Co1 | z | 3 |
| Co1x4 | Co1 | x | 4 |
| Co1y4 | Co1 | y | 4 |
| Co1z4 | Co1 | z | 4 |
| O1x1 | O1 | x | 1 |
| O1y1 | O1 | y | 1 |
| O1z1 | O1 | z | 1 |
| O1x2 | O1 | x | 2 |
| O1y2 | O1 | y | 2 |
| O1z2 | O1 | z | 2 |
| O1x3 | O1 | x | 3 |
| O1y3 | O1 | y | 3 |
| O1z3 | O1 | z | 3 |
| O1x4 | O1 | x | 4 |
| O1y4 | O1 | y | 4 |
| O1z4 | O1 | z | 4 |
| O1x5 | O1 | x | 5 |
| O1y5 | O1 | y | 5 |
| O1z5 | O1 | z | 5 |
| O2x1 | O2 | x | 1 |
| O2y1 | O2 | y | 1 |
| O2z1 | O2 | z | 1 |
| O2x2 | O2 | x | 2 |
| O2y2 | O2 | y | 2 |
| O2z2 | O2 | z | 2 |
| O2x3 | O2 | x | 3 |
| O2y3 | O2 | y | 3 |
| O2z3 | O2 | z | 3 |
| O2x4 | O2 | x | 4 |
| O2y4 | O2 | y | 4 |
| O2z4 | O2 | z | 4 |
| O2x5 | O2 | x | 5 |
| O2y5 | O2 | y | 5 |
| O2z5 | O2 | z | 5 |
| Bax1 | Ba | x | 1 |
| Bay1 | Ba | y | 1 |
| Baz1 | Ba | z | 1 |
| Bax2 | Ba | x | 2 |
| Bay2 | Ba | y | 2 |
| Baz2 | Ba | z | 2 |
| Bax3 | Ba | x | 3 |
| Bay3 | Ba | y | 3 |
| Baz3 | Ba | z | 3 |
| Bax4 | Ba | x | 4 |
| Bay4 | Ba | y | 4 |
| Baz4 | Ba | z | 4 |
Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Co1x1 | -0.0001(3) | 0.0001(3) |
| Co1y1 | -0.00007(8) | -0.00007(8) |
| Co1z1 | -0.0042(2) | -0.0042(2) |
| Co1x2 | 0 | 0.0022(5) |
| Co1y2 | 0.00005(9) | 0 |
| Co1z2 | -0.0136(4) | 0 |
| Co1x3 | 0.0002(2) | 0.0002(2) |
| Co1y3 | -0.00005(12) | 0.00005(12) |
| Co1z3 | -0.0072(5) | 0.0072(5) |
| O1x1 | -0.004(7) | -0.004(7) |
| O1y1 | -0.0027(7) | 0.0027(7) |
| O1z1 | -0.0719(13) | -0.072(1) |
| O1x2 | -0.0003(15) | 0 |
| O1y2 | 0 | 0.0016(10) |
| O1z2 | -0.057(2) | 0 |
| O1x3 | 0.0028(10) | -0.003(1) |
| O1y3 | 0.0010(7) | 0.0010(8) |
| O1z3 | -0.025(2) | 0.025(2) |
| O1x4 | 0 | 0.0011(7) |
| O1y4 | 0.0007(13) | 0 |
| O1z4 | 0 | 0.023(2) |
| O1x5 | 0.0001(5) | 0.0001(5) |
| O1y5 | 0.0007(6) | -0.0007(7) |
| O1z5 | 0.004(2) | 0.004(2) |
| O2x1 | 0.004(1) | -0.004(1) |
| O2y1 | 0.0015(5) | -0.0014(5) |
| O2z1 | -0.071(2) | -0.075(2) |
| O2x2 | 0.0007(10) | -0.003(1) |
| O2y2 | -0.0001(8) | -0.0018(6) |
| O2z2 | -0.057(1) | 0.004(2) |
| O2x3 | 0.0003(12) | -0.003(1) |
| O2y3 | -0.0012(6) | -0.0016(6) |
| O2z3 | -0.027(2) | 0.029(2) |
| O2x4 | -0.0005(17) | 0.0005(5) |
| O2y4 | 0.0003(8) | -0.0005(3) |
| O2z4 | 0.0003(22) | 0.023(2) |
| O2x5 | -0.0006(9) | 0.0007(9) |
| O2y5 | -0.0006(5) | 0.0005(4) |
| O2z5 | 0.004(2) | 0.003(2) |
| Bax1 | 0.00839(5) | 0.00839(5) |
| Bay1 | -0.00276(4) | 0.00276(4) |
| Baz1 | 0.01021(9) | -0.01021(9) |
| Bax2 | 0.0035(2) | 0 |
| Bay2 | 0 | 0.00364(4) |
| Baz2 | 0.0060(2) | 0 |
| Bax3 | -0.0012(1) | 0.0012(1) |
| Bay3 | 0.00034(5) | 0.00034(5) |
| Baz3 | -0.0019(2) | 0.0019(2) |
| Bax4 | 0 | -0.00018(9) |
| Bay4 | -0.0002(2) | 0 |
| Baz4 | 0 | -0.0006(6) |
Definition of the ADP Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Tensor element | Wave vector code |
|---|---|---|---|
| Co1U111 | Co1 | U11 | 1 |
| Co1U221 | Co1 | U22 | 1 |
| Co1U331 | Co1 | U33 | 1 |
| Co1U121 | Co1 | U12 | 1 |
| Co1U131 | Co1 | U13 | 1 |
| Co1U231 | Co1 | U23 | 1 |
| Co1U112 | Co1 | U11 | 2 |
| Co1U222 | Co1 | U22 | 2 |
| Co1U332 | Co1 | U33 | 2 |
| Co1U122 | Co1 | U12 | 2 |
| Co1U132 | Co1 | U13 | 2 |
| Co1U232 | Co1 | U23 | 2 |
| O1U111 | O1 | U11 | 1 |
| O1U221 | O1 | U22 | 1 |
| O1U331 | O1 | U33 | 1 |
| O1U121 | O1 | U12 | 1 |
| O1U131 | O1 | U13 | 1 |
| O1U231 | O1 | U23 | 1 |
| O2U111 | O2 | U11 | 1 |
| O2U221 | O2 | U22 | 1 |
| O2U331 | O2 | U33 | 1 |
| O2U121 | O2 | U12 | 1 |
| O2U131 | O2 | U13 | 1 |
| O2U231 | O2 | U23 | 1 |
| BaU111 | Ba | U11 | 1 |
| BaU221 | Ba | U22 | 1 |
| BaU331 | Ba | U33 | 1 |
| BaU121 | Ba | U12 | 1 |
| BaU131 | Ba | U13 | 1 |
| BaU231 | Ba | U23 | 1 |
| BaU112 | Ba | U11 | 2 |
| BaU222 | Ba | U22 | 2 |
| BaU332 | Ba | U33 | 2 |
| BaU122 | Ba | U12 | 2 |
| BaU132 | Ba | U13 | 2 |
| BaU232 | Ba | U23 | 2 |
| BaU113 | Ba | U11 | 3 |
| BaU223 | Ba | U22 | 3 |
| BaU333 | Ba | U33 | 3 |
| BaU123 | Ba | U12 | 3 |
| BaU133 | Ba | U13 | 3 |
| BaU233 | Ba | U23 | 3 |
ADP Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Co1U111 | 0.003(1) | -0.003(1) |
| Co1U221 | 0.005(1) | -0.005(1) |
| Co1U331 | 0.013(1) | -0.013(1) |
| Co1U121 | 0.0005(5) | 0.0005(5) |
| Co1U131 | 0.0014(9) | 0.0014(9) |
| Co1U231 | -0.001(1) | 0.001(1) |
| Co1U112 | 0 | -0.004(2) |
| Co1U222 | 0 | -0.003(2) |
| Co1U332 | 0 | -0.008(2) |
| Co1U122 | 0.004(1) | 0 |
| Co1U132 | -0.007(1) | 0 |
| Co1U232 | 0 | 0.001(2) |
| O1U111 | 0.015(4) | -0.015(4) |
| O1U221 | 0.014(4) | -0.014(4) |
| O1U331 | 0.007(4) | -0.007(4) |
| O1U121 | 0.008(4) | 0.008(4) |
| O1U131 | 0.003(6) | -0.003(6) |
| O1U231 | 0.002(2) | 0.002(2) |
| O2U111 | 0.015(4) | -0.013(4) |
| O2U221 | 0.013(4) | -0.013(4) |
| O2U331 | 0.008(4) | -0.012(5) |
| O2U121 | -0.002(3) | 0.004(3) |
| O2U131 | -0.001(4) | -0.001(4) |
| O2U231 | 0.002(5) | -0.002(5) |
| BaU111 | -0.0016(4) | 0.0016(4) |
| BaU221 | 0.0043(3) | -0.0043(3) |
| BaU331 | 0.0014(2) | -0.0014(2) |
| BaU121 | 0.0041(3) | 0.0041(3) |
| BaU131 | -0.0053(2) | 0.0053(2) |
| BaU231 | -0.0037(3) | -0.0037(3) |
| BaU112 | 0 | 0.0018(5) |
| BaU222 | 0 | -0.0011(5) |
| BaU332 | 0 | 0.0017(4) |
| BaU122 | -0.0002(7) | 0 |
| BaU132 | 0 | -0.0013(7) |
| BaU232 | -0.0088(3) | 0 |
| BaU113 | 0.0006(5) | 0.0006(5) |
| BaU223 | 0.0053(6) | 0.0053(6) |
| BaU333 | -0.0003(3) | -0.0003(3) |
| BaU123 | 0.0024(6) | -0.0024(6) |
| BaU133 | -0.0020(3) | -0.0020(3) |
| BaU233 | -0.0020(5) | 0.0020(5) |
Bal2_11Co03-composite
Chemical data
Structural Formula Sum: Ba1.090909 Co1 O3 [ Help ]
Formula weight: 256.8 Da [ Help ]
Crystallographic data and experimental details
a: 11.4129(2) Å [ Help ]
b: 19.7677(2) Å [ Help ]
c: 2.47220(10) Å [ Help ]
α: 90 ° [ Help ]
β: 90 ° [ Help ]
γ: 90 ° [ Help ]
Volume: 557.75(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 | 0.00000 | 0.00000 | 0.54545 |
Number of subsystems: 2 [ Help ]
Subsystem code: 1 [ Help ]
Subsystem description: 1st 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: 2nd 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 |
Z: 8 [ Help ]
Crystal system: orthorhombic [ Help ]
Superspace group name (ITC): Fddd(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 | -x1+1/4,-x2+1/4,x3,x4+1/2 |
| 3 | -x1+1/4,x2,-x3+3/4,-x4+1/2 |
| 4 | x1,-x2+1/4,-x3+3/4,-x4 |
| 5 | -x1,-x2,-x3,-x4 |
| 6 | x1+1/4,x2+1/4,-x3,-x4+1/2 |
| 7 | x1+1/4,-x2,x3+3/4,x4+1/2 |
| 8 | -x1,x2+1/4,x3+3/4,x4 |
| 9 | x1,x2+1/2,x3+1/2,x4 |
| 10 | -x1+1/4,-x2+3/4,x3+1/2,x4+1/2 |
| 11 | -x1+1/4,x2+1/2,-x3+1/4,-x4+1/2 |
| 12 | x1,-x2+3/4,-x3+1/4,-x4 |
| 13 | -x1,-x2+1/2,-x3+1/2,-x4 |
| 14 | x1+1/4,x2+3/4,-x3+1/2,-x4+1/2 |
| 15 | x1+1/4,-x2+1/2,x3+1/4,x4+1/2 |
| 16 | -x1,x2+3/4,x3+1/4,x4 |
| 17 | x1+1/2,x2,x3+1/2,x4 |
| 18 | -x1+3/4,-x2+1/4,x3+1/2,x4+1/2 |
| 19 | -x1+3/4,x2,-x3+1/4,-x4+1/2 |
| 20 | x1+1/2,-x2+1/4,-x3+1/4,-x4 |
| 21 | -x1+1/2,-x2,-x3+1/2,-x4 |
| 22 | x1+3/4,x2+1/4,-x3+1/2,-x4+1/2 |
| 23 | x1+3/4,-x2,x3+1/4,x4+1/2 |
| 24 | -x1+1/2,x2+1/4,x3+1/4,x4 |
| 25 | x1+1/2,x2+1/2,x3,x4 |
| 26 | -x1+3/4,-x2+3/4,x3,x4+1/2 |
| 27 | -x1+3/4,x2+1/2,-x3+3/4,-x4+1/2 |
| 28 | x1+1/2,-x2+3/4,-x3+3/4,-x4 |
| 29 | -x1+1/2,-x2+1/2,-x3,-x4 |
| 30 | x1+3/4,x2+3/4,-x3,-x4+1/2 |
| 31 | x1+3/4,-x2+1/2,x3+3/4,x4+1/2 |
| 32 | -x1+1/2,x2+3/4,x3+3/4,x4 |
Absorption correction type: none [ Help ]
μ: 20.991 mm-1 [ Help ]
Minimum transmission factor: 1.000 [ Help ]
Maximum transmission factor: 1.000 [ Help ]
Refinement details
h(min): -17 [ Help ]
h(max): 17 [ Help ]
k(min): -29 [ Help ]
k(max): 30 [ Help ]
l(min): 0 [ Help ]
l(max): 4 [ Help ]
m1(min): -8 [ Help ]
m1(max): 6 [ Help ]
Intense reflections threshold: 3 [ Help ]
Total nb. of reflections: 4625 [ Help ]
Nb. of observed reflections: 4625 [ Help ]
Refinement based on: Fsqd [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/σ2(I) [ Help ]
R(obs): 0.0446 [ Help ]
wR(obs): 0.0879 [ Help ]
R(all): 0.0446 [ Help ]
wR(all): 0.0879 [ Help ]
Nb. of reflections: 4625 [ Help ]
Nb. of parameters: 123 [ Help ]
S(all): 1.28 [ Help ]
Δ/σ(max): 0.0016 [ Help ]
Δ/σ(mean): 0.0002 [ Help ]
Δρ(max): 2.50 e_Å-3 [ Help ]
Δρ(min): -2.48 e_Å-3 [ Help ]
Extinction method: B-C type 1 Gaussian isotropic [ Help ]
Extinction coefficient: 0.0085(9) [ Help ]
Refinement remarks: Orthogonalized functions have been expanded to calculate the atomic Fourier amplitudes. The homogeneus terms correct the average coordinates and ADP,s [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | Subsystem | ADP type | x | y | z | Uiso/equiv | Symmetry multiplicity | Occupancy |
|---|---|---|---|---|---|---|---|---|---|
| Co1 | Co | 1 | Uani | 0.8730(4) | 0.875 | 0.625 | 0.0093(2) | 8 | 1 |
| Co1p | Co | 1 | Uani | 0.875 | 0.87533(17) | 0.625 | 0.057(2) | 8 | 1 |
| O1 | O | 1 | Uani | 0.875 | 0.939(4) | 0.125 | 0.0203(13) | 16 | 1 |
| O2 | O | 1 | Uani | 0.783(5) | 0.848(2) | 0.11(2) | 0.0186(8) | 32 | 1 |
| Ba | Ba | 2 | Uani | -0.125 | -0.29156(2) | 0.25 | 0.01520(11) | 16 | 1 |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| Co1 | Co | 0.012(1) | 0.017(1) | 0.027(1) | 0 | 0 | 0.002(1) |
| Co1p | Co | 0.012(2) | 0.0100(19) | 0.148(5) | 0 | -0.004(2) | 0 |
| O1 | O | 0.061(6) | 0.047(6) | 0.038(8) | 0 | 0.003(8) | 0 |
| O2 | O | 0.048(6) | 0.050(6) | 0.038(5) | -0.011(5) | 0.011(5) | 0.007(6) |
| Ba | Ba | 0.0140(2) | 0.0139(2) | 0.01774(13) | 0 | 0.0000(3) | 0 |
Occupation crenel coefficients: (Show/hide table) [ Help ]
| Atom site label | Center (x0) | Width |
|---|---|---|
| Co1 | 0 | 0.454545 |
| Co1p | 0.25 | 0.045454 |
| O1 | 0.25 | 0.5 |
| O2 | 0.25 | 0.5 |
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 | 0.54545 |
| 2 | 0.00000 | 0.00000 | 1.09090 |
| 3 | 0.00000 | 0.00000 | 1.63635 |
| 4 | 0.00000 | 0.00000 | 2.18180 |
| 5 | 0.00000 | 0.00000 | 2.72727 |
Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Displacement axis | Wave vector code |
|---|---|---|---|
| Co1x1 | Co1 | x | 1 |
| Co1y1 | Co1 | y | 1 |
| Co1z1 | Co1 | z | 1 |
| Co1y2 | Co1 | y | 2 |
| Co1z2 | Co1 | z | 2 |
| Co1x3 | Co1 | x | 3 |
| Co1y4 | Co1 | y | 4 |
| Co1z4 | Co1 | z | 4 |
| Co1x5 | Co1 | x | 5 |
| O1x1 | O1 | x | 1 |
| O1y1 | O1 | y | 1 |
| O1z1 | O1 | z | 1 |
| O1x2 | O1 | x | 2 |
| O1z2 | O1 | z | 2 |
| O1y3 | O1 | y | 3 |
| O1x4 | O1 | x | 4 |
| O1y4 | O1 | y | 4 |
| O1z4 | O1 | z | 4 |
| O2x1 | O2 | x | 1 |
| O2y1 | O2 | y | 1 |
| O2z1 | O2 | z | 1 |
| O2x2 | O2 | x | 2 |
| O2y2 | O2 | y | 2 |
| O2z2 | O2 | z | 2 |
| O2x3 | O2 | x | 3 |
| O2y3 | O2 | y | 3 |
| O2z3 | O2 | z | 3 |
| O2x4 | O2 | x | 4 |
| O2y4 | O2 | y | 4 |
| O2z4 | O2 | z | 4 |
| Bax1 | Ba | x | 1 |
| Bay1 | Ba | y | 1 |
| Baz1 | Ba | z | 1 |
| Bax2 | Ba | x | 2 |
| Bay2 | Ba | y | 2 |
| Baz2 | Ba | z | 2 |
| Bax3 | Ba | x | 3 |
| Bay3 | Ba | y | 3 |
| Baz3 | Ba | z | 3 |
| Bax4 | Ba | x | 4 |
| Bay4 | Ba | y | 4 |
| Baz4 | Ba | z | 4 |
Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Co1x1 | 0.0025(4) | 0 |
| Co1y1 | 0 | -0.0001(2) |
| Co1z1 | 0 | -0.048(2) |
| Co1y2 | 0 | 0.0001(1) |
| Co1z2 | 0 | -0.0693(7) |
| Co1x3 | -0.00087(7) | 0 |
| Co1y4 | 0 | 0.0001(1) |
| Co1z4 | 0 | 0.012(1) |
| Co1x5 | 0.0006(2) | 0 |
| O1x1 | 0.003(2) | 0 |
| O1y1 | 0 | 0.014(5) |
| O1z1 | 0.104(6) | 0 |
| O1x2 | 0.000(2) | -0.003(1) |
| O1z2 | 0.019(5) | 0.017(4) |
| O1y3 | 0 | 0.004(3) |
| O1x4 | 0 | -0.003(1) |
| O1y4 | 0.003(2) | 0 |
| O1z4 | 0.017(4) | 0 |
| O2x1 | -0.000(1) | -0.025(7) |
| O2y1 | 0.001(1) | 0.013(3) |
| O2z1 | 0.098(3) | 0.01(2) |
| O2x2 | -0.002(1) | 0.001(1) |
| O2y2 | -0.0005(8) | -0.0004(6) |
| O2z2 | 0.019(3) | 0.015(2) |
| O2x3 | 0 | -0.008(3) |
| O2y3 | 0 | -0.006(1) |
| O2z3 | 0 | 0.03(1) |
| O2x4 | -0.003(2) | 0.001(1) |
| O2y4 | -0.0033(8) | -0.0004(6) |
| O2z4 | 0.013(8) | 0.015(2) |
| Bax1 | -0.00840(2) | 0.00840(2) |
| Bay1 | -0.00275(2) | 0.00275(2) |
| Baz1 | 0.01008(5) | -0.01008(5) |
| Bax2 | 0.0022(2) | 0 |
| Bay2 | 0 | -0.00367(2) |
| Baz2 | 0.00587(10) | 0 |
| Bax3 | 0.00103(6) | 0.00103(6) |
| Bay3 | -0.00035(4) | 0.00035(4) |
| Baz3 | 0.0017(1) | 0.0017(1) |
| Bax4 | 0 | -0.00022(5) |
| Bay4 | -0.00019(7) | 0 |
| Baz4 | 0 | 0.0009(3) |
Definition of the ADP Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Tensor element | Wave vector code |
|---|---|---|---|
| Co1U111 | Co1 | U11 | 1 |
| Co1U221 | Co1 | U22 | 1 |
| Co1U331 | Co1 | U33 | 1 |
| Co1U121 | Co1 | U12 | 1 |
| Co1U131 | Co1 | U13 | 1 |
| Co1U231 | Co1 | U23 | 1 |
| O1U111 | O1 | U11 | 1 |
| O1U221 | O1 | U22 | 1 |
| O1U331 | O1 | U33 | 1 |
| O1U121 | O1 | U12 | 1 |
| O1U131 | O1 | U13 | 1 |
| O1U231 | O1 | U23 | 1 |
| O2U111 | O2 | U11 | 1 |
| O2U221 | O2 | U22 | 1 |
| O2U331 | O2 | U33 | 1 |
| O2U121 | O2 | U12 | 1 |
| O2U131 | O2 | U13 | 1 |
| O2U231 | O2 | U23 | 1 |
| BaU111 | Ba | U11 | 1 |
| BaU221 | Ba | U22 | 1 |
| BaU331 | Ba | U33 | 1 |
| BaU121 | Ba | U12 | 1 |
| BaU131 | Ba | U13 | 1 |
| BaU231 | Ba | U23 | 1 |
| BaU112 | Ba | U11 | 2 |
| BaU222 | Ba | U22 | 2 |
| BaU332 | Ba | U33 | 2 |
| BaU122 | Ba | U12 | 2 |
| BaU132 | Ba | U13 | 2 |
| BaU232 | Ba | U23 | 2 |
| BaU113 | Ba | U11 | 3 |
| BaU223 | Ba | U22 | 3 |
| BaU333 | Ba | U33 | 3 |
| BaU123 | Ba | U12 | 3 |
| BaU133 | Ba | U13 | 3 |
| BaU233 | Ba | U23 | 3 |
ADP Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Co1U111 | -0.006(2) | 0 |
| Co1U221 | -0.012(2) | 0 |
| Co1U331 | -0.023(2) | 0 |
| Co1U121 | 0 | -0.0004(4) |
| Co1U131 | 0 | 0.0004(9) |
| Co1U231 | -0.002(2) | 0 |
| O1U111 | 0 | -0.052(6) |
| O1U221 | 0 | -0.045(6) |
| O1U331 | 0 | -0.04(1) |
| O1U121 | 0.008(4) | 0 |
| O1U131 | 0 | -0.00(1) |
| O1U231 | 0.003(3) | 0 |
| O2U111 | -0.001(3) | -0.049(6) |
| O2U221 | 0.001(3) | -0.045(6) |
| O2U331 | 0.006(4) | -0.032(6) |
| O2U121 | 0.004(3) | 0.010(6) |
| O2U131 | -0.003(1) | -0.013(6) |
| O2U231 | -0.001(1) | -0.010(1) |
| BaU111 | 0.0003(3) | 0.0003(3) |
| BaU221 | -0.0043(2) | -0.0043(2) |
| BaU331 | -0.0014(1) | -0.0014(1) |
| BaU121 | -0.0037(2) | 0.0037(2) |
| BaU131 | 0.0056(1) | 0.0056(1) |
| BaU231 | 0.00374(19) | -0.00374(19) |
| BaU112 | 0 | -0.0023(3) |
| BaU222 | 0 | 0.0010(3) |
| BaU332 | 0 | -0.0016(3) |
| BaU122 | 0.0023(5) | 0 |
| BaU132 | 0 | -0.0010(5) |
| BaU232 | -0.00835(18) | 0 |
| BaU113 | -0.0015(4) | 0.0015(4) |
| BaU223 | -0.0050(4) | 0.0050(4) |
| BaU333 | 0.0005(3) | -0.0005(3) |
| BaU123 | -0.0014(3) | -0.0014(3) |
| BaU133 | 0.0020(3) | -0.0020(3) |
| BaU233 | -0.0019(2) | -0.0019(2) |