Incommensurate modulations of relaxor ferroelectric Ca0.24Ba0.76Nb2O6 (CBN24) and Ca0.31Ba0.69Nb2O6 (CBN31)
Authors:Graetsch, Heribert A.; Pandey, Chandra Shekar; Schreuer, Jurgen; Burianek, Manfred; Muhlberg, Manfred
Journal:Acta Crystallographica, Section B 70 743-749 (2014)
DOI:https://doi.org/10.1107/S2052520614011676
B-IncStrDB ID: 9692EcLKMW Entry date: 2014-08-02 Last revision: 2021-12-12
cbn24ort
Chemical data
Structural Formula Sum: Ba0.761 Ca0.239 Nb2 O6 [ Help ]
Formula weight: 395.9 Da [ Help ]
Crystallographic data and experimental details
Crystal system: orthorhombic [ Help ]
Superspace group name: X2mm(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 | x1,-x2,x3,x4 |
| 3 | x1,x2,-x3,-x4 |
| 4 | x1,-x2,-x3,-x4 |
| 5 | x1,x2+1/2,x3+1/2,x4 |
| 6 | x1,-x2+1/2,x3+1/2,x4 |
| 7 | x1,x2+1/2,-x3+1/2,-x4 |
| 8 | x1,-x2+1/2,-x3+1/2,-x4 |
| 9 | x1+1/2,x2,x3,x4+1/2 |
| 10 | x1+1/2,-x2,x3,x4+1/2 |
| 11 | x1+1/2,x2,-x3,-x4+1/2 |
| 12 | x1+1/2,-x2,-x3,-x4+1/2 |
| 13 | x1+1/2,x2+1/2,x3+1/2,x4+1/2 |
| 14 | x1+1/2,-x2+1/2,x3+1/2,x4+1/2 |
| 15 | x1+1/2,x2+1/2,-x3+1/2,-x4+1/2 |
| 16 | x1+1/2,-x2+1/2,-x3+1/2,-x4+1/2 |
a: 7.9429(3) Å [ Help ]
b: 17.6240(5) Å [ Help ]
c: 17.6229(6) Å [ Help ]
α: 90 ° [ Help ]
β: 90 ° [ Help ]
γ: 90 ° [ Help ]
Volume: 2466.95(14) Å3 [ Help ]
Modulation dimension: 1 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.000000 | 0.000000 | 0.663800 |
Z: 20 [ Help ]
Cell determination reflection Nb.: 10368 [ Help ]
θ(min) for cell determination: 2.91 ° [ Help ]
θ(max) for cell determination: 23.27 ° [ Help ]
Cell measurement temperature: 293 K [ Help ]
μ: 10.754 mm-1 [ Help ]
Absorption correction type: analytical [ Help ]
Absorption correction remarks: CrysAlisPro, Agilent Technologies, Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) (compiled Jan 20 2011,15:58:25) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) [ Help ]
Minimum transmission factor: 0.081 [ Help ]
Maximum transmission factor: 0.672 [ Help ]
Refinement details
Total nb. of reflections: 3449 [ Help ]
Nb. of observed reflections: 2633 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: F [ Help ]
R(obs): 0.0271 [ Help ]
wR(obs): 0.0345 [ Help ]
R(all): 0.0330 [ Help ]
wR(all): 0.0361 [ Help ]
S(all): 1.42 [ Help ]
S(obs): 1.56 [ Help ]
Nb. of reflections: 3449 [ Help ]
Nb. of parameters: 212 [ Help ]
Number of constraints: 45 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(F)+0.0001F2) [ Help ]
Δ/σ(max): 0.0445 [ Help ]
Δ/σ(mean): 0.0046 [ Help ]
Δρ(max): 1.16 e_Å-3 [ Help ]
Δρ(min): -0.86 e_Å-3 [ Help ]
Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]
Extinction coefficient: 271(9) [ Help ]
Absolute structure remarks: 1605 of Friedel pairs used in the refinement [ Help ]
Flack parameter: 0.47(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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Ba2a | Ba | 0.23955 | 0 | 0.32733(2) | Uani | 0.01729(14) | 8 | 0.9596(19) | d | ? | ? | ? |
| Ba2b | Ba | 0.24174(12) | 0.171915(19) | 0 | Uani | 0.01627(14) | 8 | 0.9294(19) | d | ? | ? | ? |
| Nb2a | Nb | -0.00389(13) | 0.181810(18) | 0.39127(2) | Uani | 0.00714(12) | 16 | 1 | d | ? | ? | ? |
| Nb2b | Nb | -0.00462(13) | 0.10878(2) | 0.181611(19) | Uani | 0.00707(12) | 16 | 1 | d | ? | ? | ? |
| Nb1a | Nb | 0.0004(2) | 0 | 0 | Uani | 0.0062(2) | 4 | 1 | d | ? | ? | ? |
| Nb1b | Nb | -0.0010(2) | 0.5 | 0 | Uani | 0.0059(2) | 4 | 1 | d | ? | ? | ? |
| Ca1 | Ca | 0.2495(6) | 0.25 | 0.25 | Uani | 0.0117(6) | 8 | 0.532(5) | d | ? | ? | ? |
| O1a | O | -0.0195(10) | 0.2155(2) | 0.5 | Uani | 0.0104(13) | 8 | 1 | d | ? | ? | ? |
| O5a | O | 0.2253(7) | 0.18531(19) | 0.38950(20) | Uani | 0.0288(12) | 16 | 1 | d | ? | ? | ? |
| O5b | O | -0.2740(6) | 0.11246(18) | 0.18543(19) | Uani | 0.0228(12) | 16 | 1 | d | ? | ? | ? |
| O1b | O | -0.0252(9) | 0 | 0.2143(3) | Uani | 0.0089(13) | 8 | 1 | d | ? | ? | ? |
| O2a | O | -0.0346(6) | 0.14432(19) | 0.28490(18) | Uani | 0.0223(12) | 16 | 1 | d | ? | ? | ? |
| O3b | O | -0.0255(6) | 0.07503(16) | 0.41884(19) | Uani | 0.0167(10) | 16 | 1 | d | ? | ? | ? |
| O2b | O | -0.0278(7) | 0.21477(17) | 0.1461(2) | Uani | 0.0284(12) | 16 | 1 | d | ? | ? | ? |
| O3a | O | -0.0280(6) | 0.08193(17) | 0.07499(18) | Uani | 0.0152(9) | 16 | 1 | d | ? | ? | ? |
| O4a | O | 0.2201(11) | 0.5 | 0 | Uani | 0.019(2) | 4 | 1 | d | ? | ? | ? |
| O4b | O | 0.2401(14) | 0 | 0 | Uani | 0.024(2) | 4 | 1 | d | ? | ? | ? |
| Ca2a | Ca | 0.23955 | 0 | 0.32733(2) | Uani | 0.01729(14) | 8 | 0.0272 | d | ? | ? | ? |
| Ca2b | Ca | 0.24174(12) | 0.171915(19) | 0 | Uani | 0.01627(14) | 8 | 0.0304 | d | ? | ? | ? |
| Ba1 | Ba | 0.2495(6) | 0.25 | 0.25 | Uani | 0.0117(6) | 8 | 0.0274 | d | ? | ? | ? |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| Ba2a | Ba | 0.0113(2) | 0.0299(3) | 0.0106(2) | 0 | -0.0026(4) | 0 |
| Ba2b | Ba | 0.0112(2) | 0.0088(2) | 0.0288(3) | -0.0008(4) | 0 | 0 |
| Nb2a | Nb | 0.0074(2) | 0.0057(2) | 0.0082(2) | -0.0005(4) | -0.0014(4) | 0.00006(13) |
| Nb2b | Nb | 0.0077(2) | 0.0078(2) | 0.0057(2) | -0.0004(4) | -0.0009(4) | -0.00007(13) |
| Nb1a | Nb | 0.0058(4) | 0.0060(3) | 0.0068(4) | 0 | 0 | 0 |
| Nb1b | Nb | 0.0063(4) | 0.0063(3) | 0.0051(4) | 0 | 0 | 0 |
| Ca1 | Ca | 0.0130(11) | 0.0115(10) | 0.0107(11) | 0 | 0 | -0.0023(7) |
| O1a | O | 0.019(2) | 0.0076(19) | 0.004(2) | 0.007(3) | 0 | 0 |
| O5a | O | 0.014(2) | 0.054(2) | 0.019(2) | 0.007(2) | -0.001(2) | 0.0022(16) |
| O5b | O | 0.0111(19) | 0.0252(18) | 0.032(2) | -0.009(2) | -0.006(2) | -0.0115(14) |
| O1b | O | 0.007(2) | 0.011(2) | 0.009(2) | 0 | 0.003(3) | 0 |
| O2a | O | 0.031(2) | 0.0289(19) | 0.0070(18) | 0.001(2) | 0.002(2) | -0.0084(15) |
| O3b | O | 0.028(2) | 0.0055(13) | 0.0165(17) | -0.007(2) | -0.001(2) | -0.0032(12) |
| O2b | O | 0.046(2) | 0.0101(16) | 0.029(2) | 0.009(2) | 0.010(3) | 0.0067(16) |
| O3a | O | 0.0223(18) | 0.0127(14) | 0.0106(16) | 0.0076(19) | 0.000(2) | -0.0052(13) |
| O4a | O | 0.002(4) | 0.032(4) | 0.024(4) | 0 | 0 | 0 |
| O4b | O | 0.024(4) | 0.027(3) | 0.021(4) | 0 | 0 | 0 |
| Ca2a | Ca | 0.0113(2) | 0.0299(3) | 0.0106(2) | 0 | -0.0026(4) | 0 |
| Ca2b | Ca | 0.0112(2) | 0.0088(2) | 0.0288(3) | -0.0008(4) | 0 | 0 |
| Ba1 | Ba | 0.0130(11) | 0.0115(10) | 0.0107(11) | 0 | 0 | -0.0023(7) |
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 | 0.66380 |
Definition of the occupation Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Wave vector code |
|---|---|---|
| Ba2ao1 | Ba2a | 1 |
| Ba2bo1 | Ba2b | 1 |
| Ca2ao1 | Ca2a | 1 |
| Ca2bo1 | Ca2b | 1 |
Occupation Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Ba2ao1 | -0.002(2) | 0.003(3) |
| Ba2bo1 | 0.005(3) | 0 |
| Ca2ao1 | 0.04(4) | -0.05(5) |
| Ca2bo1 | -0.28(13) | 0 |
Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Displacement axis | Wave vector code |
|---|---|---|---|
| Ba2ax1 | Ba2a | x | 1 |
| Ba2ay1 | Ba2a | y | 1 |
| Ba2az1 | Ba2a | z | 1 |
| Ba2bx1 | Ba2b | x | 1 |
| Ba2by1 | Ba2b | y | 1 |
| Ba2bz1 | Ba2b | z | 1 |
| Nb2ax1 | Nb2a | x | 1 |
| Nb2ay1 | Nb2a | y | 1 |
| Nb2az1 | Nb2a | z | 1 |
| Nb2bx1 | Nb2b | x | 1 |
| Nb2by1 | Nb2b | y | 1 |
| Nb2bz1 | Nb2b | z | 1 |
| Nb1ax1 | Nb1a | x | 1 |
| Nb1ay1 | Nb1a | y | 1 |
| Nb1az1 | Nb1a | z | 1 |
| Nb1bx1 | Nb1b | x | 1 |
| Nb1by1 | Nb1b | y | 1 |
| Nb1bz1 | Nb1b | z | 1 |
| Ca1x1 | Ca1 | x | 1 |
| Ca1y1 | Ca1 | y | 1 |
| Ca1z1 | Ca1 | z | 1 |
| O1ax1 | O1a | x | 1 |
| O1ay1 | O1a | y | 1 |
| O1az1 | O1a | z | 1 |
| O5ax1 | O5a | x | 1 |
| O5ay1 | O5a | y | 1 |
| O5az1 | O5a | z | 1 |
| O5bx1 | O5b | x | 1 |
| O5by1 | O5b | y | 1 |
| O5bz1 | O5b | z | 1 |
| O1bx1 | O1b | x | 1 |
| O1by1 | O1b | y | 1 |
| O1bz1 | O1b | z | 1 |
| O2ax1 | O2a | x | 1 |
| O2ay1 | O2a | y | 1 |
| O2az1 | O2a | z | 1 |
| O3bx1 | O3b | x | 1 |
| O3by1 | O3b | y | 1 |
| O3bz1 | O3b | z | 1 |
| O2bx1 | O2b | x | 1 |
| O2by1 | O2b | y | 1 |
| O2bz1 | O2b | z | 1 |
| O3aax1 | O3a | x | 1 |
| O3aay1 | O3a | y | 1 |
| O3aaz1 | O3a | z | 1 |
| O4aax1 | O4a | x | 1 |
| O4aay1 | O4a | y | 1 |
| O4aaz1 | O4a | z | 1 |
| O4bx1 | O4b | x | 1 |
| O4by1 | O4b | y | 1 |
| O4bz1 | O4b | z | 1 |
| Ca2ax1 | Ca2a | x | 1 |
| Ca2ay1 | Ca2a | y | 1 |
| Ca2az1 | Ca2a | z | 1 |
| Ca2bx1 | Ca2b | x | 1 |
| Ca2by1 | Ca2b | y | 1 |
| Ca2bz1 | Ca2b | z | 1 |
| Ba1x1 | Ba1 | x | 1 |
| Ba1y1 | Ba1 | y | 1 |
| Ba1z1 | Ba1 | z | 1 |
Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Ba2ax1 | 0.00081(9) | 0.00016(9) |
| Ba2ay1 | 0 | 0 |
| Ba2az1 | -0.00024(3) | 0.00099(3) |
| Ba2bx1 | 0.00018(10) | 0 |
| Ba2by1 | -0.00185(3) | 0 |
| Ba2bz1 | 0 | 0.00655(3) |
| Nb2ax1 | -0.00035(5) | 0.00019(5) |
| Nb2ay1 | -0.00098(3) | -0.00100(3) |
| Nb2az1 | -0.00048(5) | 0.00014(5) |
| Nb2bx1 | 0.00100(5) | -0.00060(5) |
| Nb2by1 | -0.00034(4) | 0.00011(3) |
| Nb2bz1 | 0.00152(4) | -0.00115(5) |
| Nb1ax1 | -0.00128(11) | 0 |
| Nb1ay1 | 0 | 0 |
| Nb1az1 | 0 | 0.00023(8) |
| Nb1bx1 | 0.00016(11) | 0 |
| Nb1by1 | 0 | 0 |
| Nb1bz1 | 0 | -0.00015(8) |
| Ca1x1 | -0.0005(4) | 0 |
| Ca1y1 | 0 | -0.00045(12) |
| Ca1z1 | 0 | 0.00052(13) |
| O1ax1 | 0.0150(6) | 0 |
| O1ay1 | 0.0003(4) | 0 |
| O1az1 | 0 | -0.0022(5) |
| O5ax1 | -0.0007(7) | 0.0004(8) |
| O5ay1 | -0.0113(2) | -0.0108(3) |
| O5az1 | -0.0082(2) | 0.0036(2) |
| O5bx1 | -0.0004(7) | 0.0008(7) |
| O5by1 | 0.00589(20) | -0.0037(2) |
| O5bz1 | -0.0133(3) | 0.0127(2) |
| O1bx1 | -0.0116(5) | 0.0065(5) |
| O1by1 | 0 | 0 |
| O1bz1 | -0.0019(4) | 0.0005(4) |
| O2ax1 | -0.0273(5) | 0.0117(5) |
| O2ay1 | -0.0034(3) | -0.0008(3) |
| O2az1 | 0.0013(3) | 0.0001(3) |
| O3bx1 | -0.0077(4) | -0.0194(5) |
| O3by1 | 0.0001(3) | 0.0002(3) |
| O3bz1 | 0.0007(4) | 0.0016(3) |
| O2bx1 | 0.0210(5) | -0.0206(5) |
| O2by1 | 0.0013(3) | -0.0011(3) |
| O2bz1 | 0.0042(4) | -0.0033(4) |
| O3aax1 | 0.0079(4) | -0.0244(5) |
| O3aay1 | 0.0006(3) | -0.0013(3) |
| O3aaz1 | 0.0005(3) | -0.0006(3) |
| O4aax1 | -0.0001(13) | 0 |
| O4aay1 | 0 | 0 |
| O4aaz1 | 0 | -0.0130(5) |
| O4bx1 | 0.0002(15) | 0 |
| O4by1 | 0 | 0 |
| O4bz1 | 0 | 0.0177(5) |
| Ca2ax1 | 0.00081(9) | 0.00016(9) |
| Ca2ay1 | 0 | 0 |
| Ca2az1 | -0.00024(3) | 0.00099(3) |
| Ca2bx1 | 0.00018(10) | 0 |
| Ca2by1 | -0.00185(3) | 0 |
| Ca2bz1 | 0 | 0.00655(3) |
| Ba1x1 | -0.0005(4) | 0 |
| Ba1y1 | 0 | -0.00045(12) |
| Ba1z1 | 0 | 0.00052(13) |
Definition of the ADP Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Tensor element | Wave vector code |
|---|---|---|---|
| Ba2aU111 | Ba2a | U11 | 1 |
| Ba2aU221 | Ba2a | U22 | 1 |
| Ba2aU331 | Ba2a | U33 | 1 |
| Ba2aU121 | Ba2a | U12 | 1 |
| Ba2aU131 | Ba2a | U13 | 1 |
| Ba2aU231 | Ba2a | U23 | 1 |
| Ba2bU111 | Ba2b | U11 | 1 |
| Ba2bU221 | Ba2b | U22 | 1 |
| Ba2bU331 | Ba2b | U33 | 1 |
| Ba2bU121 | Ba2b | U12 | 1 |
| Ba2bU131 | Ba2b | U13 | 1 |
| Ba2bU231 | Ba2b | U23 | 1 |
| Ca2aU111 | Ca2a | U11 | 1 |
| Ca2aU221 | Ca2a | U22 | 1 |
| Ca2aU331 | Ca2a | U33 | 1 |
| Ca2aU121 | Ca2a | U12 | 1 |
| Ca2aU131 | Ca2a | U13 | 1 |
| Ca2aU231 | Ca2a | U23 | 1 |
| Ca2bU111 | Ca2b | U11 | 1 |
| Ca2bU221 | Ca2b | U22 | 1 |
| Ca2bU331 | Ca2b | U33 | 1 |
| Ca2bU121 | Ca2b | U12 | 1 |
| Ca2bU131 | Ca2b | U13 | 1 |
| Ca2bU231 | Ca2b | U23 | 1 |
ADP Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Ba2aU111 | 0.0014(3) | 0.0010(3) |
| Ba2aU221 | -0.0022(3) | 0.0045(3) |
| Ba2aU331 | -0.0006(3) | 0.0002(3) |
| Ba2aU121 | 0 | 0 |
| Ba2aU131 | 0.0000(3) | -0.0009(3) |
| Ba2aU231 | 0 | 0 |
| Ba2bU111 | -0.0004(3) | 0 |
| Ba2bU221 | -0.0002(3) | 0 |
| Ba2bU331 | 0.0133(4) | 0 |
| Ba2bU121 | 0.0005(3) | 0 |
| Ba2bU131 | 0 | -0.0011(4) |
| Ba2bU231 | 0 | -0.0043(2) |
| Ca2aU111 | 0.0014(3) | 0.0010(3) |
| Ca2aU221 | -0.0022(3) | 0.0045(3) |
| Ca2aU331 | -0.0006(3) | 0.0002(3) |
| Ca2aU121 | 0 | 0 |
| Ca2aU131 | 0.0000(3) | -0.0009(3) |
| Ca2aU231 | 0 | 0 |
| Ca2bU111 | -0.0004(3) | 0 |
| Ca2bU221 | -0.0002(3) | 0 |
| Ca2bU331 | 0.0133(4) | 0 |
| Ca2bU121 | 0.0005(3) | 0 |
| Ca2bU131 | 0 | -0.0011(4) |
| Ca2bU231 | 0 | -0.0043(2) |
cbn24tet
Chemical data
Structural Formula Sum: Ba0.761 Ca0.239 Nb2 O6 [ Help ]
Formula weight: 395.9 Da [ Help ]
Crystallographic data and experimental details
Crystal system: tetragonal [ Help ]
Space group name (H-M): X4bm [ Help ]
Symmetry operations of the superspace group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x1,x2,x3,x4,x5 |
| 2 | -x2,x1,x3,-x5,x4 |
| 3 | -x1+1/2,x2+1/2,x3,x5,x4 |
| 4 | -x1,-x2,x3,-x4,-x5 |
| 5 | -x2+1/2,-x1+1/2,x3,-x4,x5 |
| 6 | x2,-x1,x3,x5,-x4 |
| 7 | x1+1/2,-x2+1/2,x3,-x5,-x4 |
| 8 | x2+1/2,x1+1/2,x3,x4,-x5 |
| 9 | x1,x2,x3+1/2,x4+1/2,x5+1/2 |
| 10 | -x2,x1,x3+1/2,-x5+1/2,x4+1/2 |
| 11 | -x1+1/2,x2+1/2,x3+1/2,x5+1/2,x4+1/2 |
| 12 | -x1,-x2,x3+1/2,-x4+1/2,-x5+1/2 |
| 13 | -x2+1/2,-x1+1/2,x3+1/2,-x4+1/2,x5+1/2 |
| 14 | x2,-x1,x3+1/2,x5+1/2,-x4+1/2 |
| 15 | x1+1/2,-x2+1/2,x3+1/2,-x5+1/2,-x4+1/2 |
| 16 | x2+1/2,x1+1/2,x3+1/2,x4+1/2,-x5+1/2 |
a: 12.4476(4) Å [ Help ]
b: 12.4476(4) Å [ Help ]
c: 7.9291(4) Å [ Help ]
α: 90 ° [ Help ]
β: 90 ° [ Help ]
γ: 90 ° [ Help ]
Volume: 1228.56(8) Å3 [ Help ]
Modulation dimension: 2 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.309425 | 0.309425 | 0.000000 |
| 2 | -0.309425 | 0.309425 | 0.000000 |
Z: 10 [ Help ]
Cell determination reflection Nb.: 14376 [ Help ]
θ(min) for cell determination: 2.83 ° [ Help ]
θ(max) for cell determination: 42.52 ° [ Help ]
Cell measurement temperature: 293 K [ Help ]
μ: 10.829 mm-1 [ Help ]
Absorption correction type: analytical [ Help ]
Absorption correction remarks: CrysAlisPro, Agilent Technologies, Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) (compiled Jan 20 2011,15:58:25) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) [ Help ]
Minimum transmission factor: 0.11 [ Help ]
Maximum transmission factor: 0.654 [ Help ]
Refinement details
Total nb. of reflections: 2905 [ Help ]
Nb. of observed reflections: 2299 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: F [ Help ]
R(obs): 0.0266 [ Help ]
wR(obs): 0.0373 [ Help ]
R(all): 0.0320 [ Help ]
wR(all): 0.0390 [ Help ]
S(all): 1.48 [ Help ]
S(obs): 1.60 [ Help ]
Nb. of reflections: 2905 [ Help ]
Nb. of parameters: 152 [ Help ]
Number of constraints: 3 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(F)+0.0001F2) [ Help ]
Δ/σ(max): 0.0212 [ Help ]
Δ/σ(mean): 0.0037 [ Help ]
Δρ(max): 0.00 e_Å-3 [ Help ]
Δρ(min): -0.58 e_Å-3 [ Help ]
Extinction method: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974) [ Help ]
Extinction coefficient: 198(14) [ Help ]
Absolute structure remarks: 1407 of Friedel pairs used in the refinement [ Help ]
Flack parameter: 0.45(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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Ba2 | Ba | 0.172267(15) | 0.672267(15) | 0.25 | Uani | 0.01616(9) | 8 | 0.9382(8) | d | ? | ? | ? |
| Ca1 | Ca | 0 | 0 | 0.2583(6) | Uani | 0.0105(6) | 4 | 0.524(2) | d | ? | ? | ? |
| Nb1 | Nb | 0 | 0.5 | 0.00929(17) | Uani | 0.00571(13) | 4 | 1 | d | ? | ? | ? |
| Nb2 | Nb | 0.07295(2) | 0.20951(2) | 0.00540(11) | Uani | 0.00674(10) | 16 | 1 | d | ? | ? | ? |
| O1 | O | 0.21501(17) | 0.28499(17) | -0.0113(9) | Uani | 0.0098(8) | 8 | 1 | d | ? | ? | ? |
| O2 | O | 0.1401(2) | 0.06967(20) | -0.0210(6) | Uani | 0.0236(9) | 16 | 1 | d | ? | ? | ? |
| O3 | O | -0.00673(18) | 0.34333(18) | -0.0176(5) | Uani | 0.0133(7) | 16 | 1 | d | ? | ? | ? |
| O4 | O | 0 | 0.5 | 0.2381(11) | Uani | 0.0192(12) | 4 | 1 | d | ? | ? | ? |
| O5 | O | 0.07402(19) | 0.2031(2) | 0.2350(5) | Uani | 0.0188(8) | 16 | 1 | d | ? | ? | ? |
| Ca2 | Ca | 0.172267(15) | 0.672267(15) | 0.25 | Uani | 0.01616(9) | 8 | 0.0322 | d | ? | ? | ? |
| Ba1 | Ba | 0 | 0 | 0.2583(6) | Uani | 0.0105(6) | 4 | 0.0261(16) | d | ? | ? | ? |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| Ba2 | Ba | 0.01854(15) | 0.01854(15) | 0.01139(18) | -0.00959(11) | 0.0005(2) | 0.0005(2) |
| Ca1 | Ca | 0.0100(8) | 0.0100(8) | 0.0113(12) | 0 | 0 | 0 |
| Nb1 | Nb | 0.00524(18) | 0.00524(18) | 0.0067(3) | -0.00036(19) | 0 | 0 |
| Nb2 | Nb | 0.00611(17) | 0.00623(17) | 0.00788(20) | 0.00114(9) | 0.0003(3) | 0.0003(3) |
| O1 | O | 0.0077(9) | 0.0077(9) | 0.0140(19) | 0.0024(11) | 0.0023(15) | -0.0023(15) |
| O2 | O | 0.0233(15) | 0.0124(13) | 0.0350(19) | 0.0118(11) | -0.0029(17) | -0.0065(16) |
| O3 | O | 0.0111(11) | 0.0108(12) | 0.0179(13) | 0.0057(8) | -0.0055(13) | -0.0001(14) |
| O4 | O | 0.0222(15) | 0.0222(15) | 0.013(3) | -0.0023(18) | 0 | 0 |
| O5 | O | 0.0245(14) | 0.0196(13) | 0.0124(16) | -0.0054(10) | 0.0044(16) | 0.0044(16) |
| Ca2 | Ca | 0.01854(15) | 0.01854(15) | 0.01139(18) | -0.00959(11) | 0.0005(2) | 0.0005(2) |
| Ba1 | Ba | 0.0100(8) | 0.0100(8) | 0.0113(12) | 0 | 0 | 0 |
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 | 0.309425 | 0.309425 | 0.000000 |
| 2 | -0.309425 | 0.309425 | 0.000000 |
Definition of the occupation Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Wave vector code |
|---|---|---|
| Ba2o1 | Ba2 | 1 |
| Ba2o2 | Ba2 | 2 |
| Ca2o1 | Ca2 | 1 |
| Ca2o2 | Ca2 | 2 |
Occupation Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Ba2o1 | 0.0015(18) | 0.0015(17) |
| Ba2o2 | 0.0032(18) | 0 |
| Ca2o1 | -0.04(5) | -0.04(4) |
| Ca2o2 | -0.08(5) | 0 |
Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Displacement axis | Wave vector code |
|---|---|---|---|
| Ba2x1 | Ba2 | x | 1 |
| Ba2y1 | Ba2 | y | 1 |
| Ba2z1 | Ba2 | z | 1 |
| Ba2x2 | Ba2 | x | 2 |
| Ba2y2 | Ba2 | y | 2 |
| Ba2z2 | Ba2 | z | 2 |
| Ca1x1 | Ca1 | x | 1 |
| Ca1y1 | Ca1 | y | 1 |
| Ca1z1 | Ca1 | z | 1 |
| Ca1x2 | Ca1 | x | 2 |
| Ca1y2 | Ca1 | y | 2 |
| Ca1z2 | Ca1 | z | 2 |
| Nb1x1 | Nb1 | x | 1 |
| Nb1y1 | Nb1 | y | 1 |
| Nb1z1 | Nb1 | z | 1 |
| Nb1x2 | Nb1 | x | 2 |
| Nb1y2 | Nb1 | y | 2 |
| Nb1z2 | Nb1 | z | 2 |
| Nb2x1 | Nb2 | x | 1 |
| Nb2y1 | Nb2 | y | 1 |
| Nb2z1 | Nb2 | z | 1 |
| Nb2x2 | Nb2 | x | 2 |
| Nb2y2 | Nb2 | y | 2 |
| Nb2z2 | Nb2 | z | 2 |
| O1x1 | O1 | x | 1 |
| O1y1 | O1 | y | 1 |
| O1z1 | O1 | z | 1 |
| O1x2 | O1 | x | 2 |
| O1y2 | O1 | y | 2 |
| O1z2 | O1 | z | 2 |
| O2x1 | O2 | x | 1 |
| O2y1 | O2 | y | 1 |
| O2z1 | O2 | z | 1 |
| O2x2 | O2 | x | 2 |
| O2y2 | O2 | y | 2 |
| O2z2 | O2 | z | 2 |
| O3x1 | O3 | x | 1 |
| O3y1 | O3 | y | 1 |
| O3z1 | O3 | z | 1 |
| O3x2 | O3 | x | 2 |
| O3y2 | O3 | y | 2 |
| O3z2 | O3 | z | 2 |
| O4x1 | O4 | x | 1 |
| O4y1 | O4 | y | 1 |
| O4z1 | O4 | z | 1 |
| O4x2 | O4 | x | 2 |
| O4y2 | O4 | y | 2 |
| O4z2 | O4 | z | 2 |
| O5x1 | O5 | x | 1 |
| O5y1 | O5 | y | 1 |
| O5z1 | O5 | z | 1 |
| O5x2 | O5 | x | 2 |
| O5y2 | O5 | y | 2 |
| O5z2 | O5 | z | 2 |
| Ca2x1 | Ca2 | x | 1 |
| Ca2y1 | Ca2 | y | 1 |
| Ca2z1 | Ca2 | z | 1 |
| Ca2x2 | Ca2 | x | 2 |
| Ca2y2 | Ca2 | y | 2 |
| Ca2z2 | Ca2 | z | 2 |
| Ba1x1 | Ba1 | x | 1 |
| Ba1y1 | Ba1 | y | 1 |
| Ba1z1 | Ba1 | z | 1 |
| Ba1x2 | Ba1 | x | 2 |
| Ba1y2 | Ba1 | y | 2 |
| Ba1z2 | Ba1 | z | 2 |
Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Ba2x1 | 0.000187(16) | 0.000781(17) |
| Ba2y1 | 0.000187(16) | 0.000781(17) |
| Ba2z1 | 0.00064(7) | -0.00008(7) |
| Ba2x2 | -0.001552(19) | -0.00512(2) |
| Ba2y2 | -0.001552(19) | 0.00512(2) |
| Ba2z2 | -0.00006(7) | 0 |
| Ca1x1 | 0 | -0.00005(12) |
| Ca1y1 | 0 | 0.00067(12) |
| Ca1z1 | 0.0000(3) | 0 |
| Ca1x2 | 0 | -0.00067(12) |
| Ca1y2 | 0 | -0.00005(12) |
| Ca1z2 | 0.0000(3) | 0 |
| Nb1x1 | 0 | -0.00010(6) |
| Nb1y1 | 0 | -0.00010(6) |
| Nb1z1 | 0.00013(7) | 0 |
| Nb1x2 | 0 | -0.00019(6) |
| Nb1y2 | 0 | 0.00019(6) |
| Nb1z2 | -0.00082(7) | 0 |
| Nb2x1 | -0.00118(4) | -0.00064(4) |
| Nb2y1 | 0.00042(4) | 0.00096(4) |
| Nb2z1 | -0.00029(3) | 0.00026(4) |
| Nb2x2 | 0.00140(4) | 0.00094(4) |
| Nb2y2 | -0.00083(4) | -0.00079(4) |
| Nb2z2 | 0.00071(4) | 0.00047(4) |
| O1x1 | 0.0003(3) | -0.0010(3) |
| O1y1 | -0.0003(3) | -0.0010(3) |
| O1z1 | 0.0120(4) | 0 |
| O1x2 | -0.0012(3) | -0.0003(3) |
| O1y2 | 0.0012(3) | 0.0003(3) |
| O1z2 | -0.0094(4) | -0.0053(4) |
| O2x1 | -0.0029(4) | -0.0027(4) |
| O2y1 | -0.0017(3) | -0.0012(3) |
| O2z1 | 0.0146(4) | 0.0158(4) |
| O2x2 | 0.0046(3) | -0.0004(4) |
| O2y2 | 0.0023(3) | -0.0003(3) |
| O2z2 | -0.0230(4) | -0.0113(4) |
| O3x1 | 0.0004(3) | 0.0013(3) |
| O3y1 | 0.0007(3) | 0.0010(3) |
| O3z1 | -0.0054(3) | -0.0146(3) |
| O3x2 | -0.0007(3) | -0.0012(3) |
| O3y2 | -0.0007(3) | -0.0009(3) |
| O3z2 | 0.0053(3) | 0.0189(3) |
| O4x1 | 0 | -0.0099(3) |
| O4y1 | 0 | -0.0099(3) |
| O4z1 | -0.0005(11) | 0 |
| O4x2 | 0 | -0.0130(3) |
| O4y2 | 0 | 0.0130(3) |
| O4z2 | 0.0008(11) | 0 |
| O5x1 | -0.0154(2) | -0.0046(2) |
| O5y1 | 0.0020(2) | 0.0099(2) |
| O5z1 | -0.0005(5) | -0.0001(5) |
| O5x2 | 0.0138(2) | 0.0130(2) |
| O5y2 | -0.0058(2) | -0.0078(2) |
| O5z2 | 0.0009(6) | 0.0004(5) |
| Ca2x1 | 0.000187(16) | 0.000781(17) |
| Ca2y1 | 0.000187(16) | 0.000781(17) |
| Ca2z1 | 0.00064(7) | -0.00008(7) |
| Ca2x2 | -0.001552(19) | -0.00512(2) |
| Ca2y2 | -0.001552(19) | 0.00512(2) |
| Ca2z2 | -0.00006(7) | 0 |
| Ba1x1 | 0 | -0.00005(12) |
| Ba1y1 | 0 | 0.00067(12) |
| Ba1z1 | 0.0000(3) | 0 |
| Ba1x2 | 0 | -0.00067(12) |
| Ba1y2 | 0 | -0.00005(12) |
| Ba1z2 | 0.0000(3) | 0 |
Definition of the ADP Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Tensor element | Wave vector code |
|---|---|---|---|
| Ba2U111 | Ba2 | U11 | 1 |
| Ba2U221 | Ba2 | U22 | 1 |
| Ba2U331 | Ba2 | U33 | 1 |
| Ba2U121 | Ba2 | U12 | 1 |
| Ba2U131 | Ba2 | U13 | 1 |
| Ba2U231 | Ba2 | U23 | 1 |
| Ba2U112 | Ba2 | U11 | 2 |
| Ba2U222 | Ba2 | U22 | 2 |
| Ba2U332 | Ba2 | U33 | 2 |
| Ba2U122 | Ba2 | U12 | 2 |
| Ba2U132 | Ba2 | U13 | 2 |
| Ba2U232 | Ba2 | U23 | 2 |
| Ca2U111 | Ca2 | U11 | 1 |
| Ca2U221 | Ca2 | U22 | 1 |
| Ca2U331 | Ca2 | U33 | 1 |
| Ca2U121 | Ca2 | U12 | 1 |
| Ca2U131 | Ca2 | U13 | 1 |
| Ca2U231 | Ca2 | U23 | 1 |
| Ca2U112 | Ca2 | U11 | 2 |
| Ca2U222 | Ca2 | U22 | 2 |
| Ca2U332 | Ca2 | U33 | 2 |
| Ca2U122 | Ca2 | U12 | 2 |
| Ca2U132 | Ca2 | U13 | 2 |
| Ca2U232 | Ca2 | U23 | 2 |
ADP Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Ba2U111 | -0.00101(14) | -0.00182(14) |
| Ba2U221 | -0.00101(14) | -0.00182(14) |
| Ba2U331 | 0.00118(18) | -0.00059(18) |
| Ba2U121 | 0.00078(14) | 0.00199(14) |
| Ba2U131 | -0.00004(16) | -0.00007(15) |
| Ba2U231 | -0.00004(16) | -0.00007(15) |
| Ba2U112 | 0.00523(14) | 0.00394(15) |
| Ba2U222 | 0.00523(14) | -0.00394(15) |
| Ba2U332 | -0.00039(17) | 0 |
| Ba2U122 | -0.00498(14) | 0 |
| Ba2U132 | 0.00003(15) | -0.0005(2) |
| Ba2U232 | 0.00003(15) | 0.0005(2) |
| Ca2U111 | -0.00101(14) | -0.00182(14) |
| Ca2U221 | -0.00101(14) | -0.00182(14) |
| Ca2U331 | 0.00118(18) | -0.00059(18) |
| Ca2U121 | 0.00078(14) | 0.00199(14) |
| Ca2U131 | -0.00004(16) | -0.00007(15) |
| Ca2U231 | -0.00004(16) | -0.00007(15) |
| Ca2U112 | 0.00523(14) | 0.00394(15) |
| Ca2U222 | 0.00523(14) | -0.00394(15) |
| Ca2U332 | -0.00039(17) | 0 |
| Ca2U122 | -0.00498(14) | 0 |
| Ca2U132 | 0.00003(15) | -0.0005(2) |
| Ca2U232 | 0.00003(15) | 0.0005(2) |
cbn31
Chemical data
Structural Formula Sum: Ba0.693 Ca0.307 Nb2 O6 [ Help ]
Formula weight: 389.3 Da [ Help ]
Crystallographic data and experimental details
Crystal system: tetragonal [ Help ]
Space group name (H-M): X4bm [ Help ]
Symmetry operations of the superspace group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x1,x2,x3,x4,x5 |
| 2 | -x2,x1,x3,-x5,x4 |
| 3 | -x1+1/2,x2+1/2,x3,x5,x4 |
| 4 | -x1,-x2,x3,-x4,-x5 |
| 5 | -x2+1/2,-x1+1/2,x3,-x4,x5 |
| 6 | x2,-x1,x3,x5,-x4 |
| 7 | x1+1/2,-x2+1/2,x3,-x5,-x4 |
| 8 | x2+1/2,x1+1/2,x3,x4,-x5 |
| 9 | x1,x2,x3+1/2,x4+1/2,x5+1/2 |
| 10 | -x2,x1,x3+1/2,-x5+1/2,x4+1/2 |
| 11 | -x1+1/2,x2+1/2,x3+1/2,x5+1/2,x4+1/2 |
| 12 | -x1,-x2,x3+1/2,-x4+1/2,-x5+1/2 |
| 13 | -x2+1/2,-x1+1/2,x3+1/2,-x4+1/2,x5+1/2 |
| 14 | x2,-x1,x3+1/2,x5+1/2,-x4+1/2 |
| 15 | x1+1/2,-x2+1/2,x3+1/2,-x5+1/2,-x4+1/2 |
| 16 | x2+1/2,x1+1/2,x3+1/2,x4+1/2,-x5+1/2 |
a: 12.4608(5) Å [ Help ]
b: 12.4608(5) Å [ Help ]
c: 7.9185(7) Å [ Help ]
α: 90 ° [ Help ]
β: 90 ° [ Help ]
γ: 90 ° [ Help ]
Volume: 1229.52(13) Å3 [ Help ]
Modulation dimension: 2 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.294200 | 0.294200 | 0.000000 |
| 2 | -0.294200 | 0.294200 | 0.000000 |
Z: 10 [ Help ]
Cell determination reflection Nb.: 18477 [ Help ]
θ(min) for cell determination: 3.08 ° [ Help ]
θ(max) for cell determination: 36.8 ° [ Help ]
Cell measurement temperature: 293 K [ Help ]
μ: 10.366 mm-1 [ Help ]
Absorption correction type: analytical [ Help ]
Absorption correction remarks: CrysAlisPro, Agilent Technologies, Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) (compiled Dec 3 2012,18:21:49) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) [ Help ]
Minimum transmission factor: 0.198 [ Help ]
Maximum transmission factor: 0.556 [ Help ]
Refinement details
Total nb. of reflections: 2905 [ Help ]
Nb. of observed reflections: 2580 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: F [ Help ]
R(obs): 0.0296 [ Help ]
wR(obs): 0.0459 [ Help ]
R(all): 0.0317 [ Help ]
wR(all): 0.0467 [ Help ]
S(all): 2.02 [ Help ]
S(obs): 2.11 [ Help ]
Nb. of reflections: 2905 [ Help ]
Nb. of parameters: 151 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(F)+0.0001F2) [ Help ]
Δ/σ(max): 0.0261 [ Help ]
Δ/σ(mean): 0.0021 [ Help ]
Δρ(max): 0.00 e_Å-3 [ Help ]
Δρ(min): -0.66 e_Å-3 [ Help ]
Extinction method: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974) [ Help ]
Extinction coefficient: 330(20) [ Help ]
Absolute structure remarks: 1406 of Friedel pairs used in the refinement [ Help ]
Flack parameter: 0.47(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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Ba2 | Ba | 0.172006(17) | 0.672006(17) | 0.25 | Uani | 0.01488(11) | 8 | 0.8542 | d | ? | ? | ? |
| Ca1 | Ca | 0 | 0 | 0.2575(6) | Uani | 0.0105(5) | 4 | 0.5904 | d | ? | ? | ? |
| Nb1 | Nb | 0 | 0.5 | 0.01060(18) | Uani | 0.00572(15) | 4 | 1 | d | ? | ? | ? |
| Nb2 | Nb | 0.07330(2) | 0.21001(2) | 0.00552(12) | Uani | 0.00671(12) | 16 | 1 | d | ? | ? | ? |
| O1 | O | 0.21579(18) | 0.28421(18) | -0.0103(9) | Uani | 0.0092(8) | 8 | 1 | d | ? | ? | ? |
| O2 | O | 0.1391(2) | 0.0688(2) | -0.0208(5) | Uani | 0.0215(9) | 16 | 1 | d | ? | ? | ? |
| O3 | O | -0.00672(19) | 0.34339(18) | -0.0150(5) | Uani | 0.0142(7) | 16 | 1 | d | ? | ? | ? |
| O4 | O | 0 | 0.5 | 0.2382(11) | Uani | 0.0179(12) | 4 | 1 | d | ? | ? | ? |
| O5 | O | 0.07371(18) | 0.20251(19) | 0.2375(5) | Uani | 0.0190(8) | 16 | 1 | d | ? | ? | ? |
| Ca2 | Ca | 0.172006(17) | 0.672006(17) | 0.25 | Uani | 0.01488(11) | 8 | 0.0882 | d | ? | ? | ? |
| Ba1 | Ba | 0 | 0 | 0.2575(6) | Uani | 0.0105(5) | 4 | 0.028 | d | ? | ? | ? |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| Ba2 | Ba | 0.01669(17) | 0.01669(17) | 0.0112(2) | -0.00931(12) | 0.0004(2) | 0.0004(2) |
| Ca1 | Ca | 0.0092(6) | 0.0092(6) | 0.0132(11) | 0 | 0 | 0 |
| Nb1 | Nb | 0.0054(2) | 0.0054(2) | 0.0064(3) | -0.0004(2) | 0 | 0 |
| Nb2 | Nb | 0.00595(18) | 0.00593(19) | 0.0082(2) | 0.00098(9) | 0.0003(3) | -0.0018(3) |
| O1 | O | 0.0081(9) | 0.0081(9) | 0.0114(19) | 0.0021(12) | -0.0016(16) | 0.0016(16) |
| O2 | O | 0.0220(15) | 0.0121(13) | 0.0306(18) | 0.0105(11) | -0.0041(16) | -0.0064(15) |
| O3 | O | 0.0125(12) | 0.0094(12) | 0.0208(14) | 0.0048(8) | -0.0018(15) | -0.0007(15) |
| O4 | O | 0.0231(15) | 0.0231(15) | 0.008(3) | 0.0018(18) | 0 | 0 |
| O5 | O | 0.0213(13) | 0.0222(12) | 0.0135(17) | -0.0034(9) | 0.0039(17) | -0.0004(17) |
| Ca2 | Ca | 0.01669(17) | 0.01669(17) | 0.0112(2) | -0.00931(12) | 0.0004(2) | 0.0004(2) |
| Ba1 | Ba | 0.0092(6) | 0.0092(6) | 0.0132(11) | 0 | 0 | 0 |
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 | 0.294200 | 0.294200 | 0.000000 |
| 2 | -0.294200 | 0.294200 | 0.000000 |
Definition of the occupation Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Wave vector code |
|---|---|---|
| Ba2o1 | Ba2 | 1 |
| Ba2o2 | Ba2 | 2 |
| Ca2o1 | Ca2 | 1 |
| Ca2o2 | Ca2 | 2 |
Occupation Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Ba2o1 | 0.0051(18) | 0.0050(18) |
| Ba2o2 | -0.0148(18) | 0 |
| Ca2o1 | -0.049(17) | -0.049(17) |
| Ca2o2 | 0.143(17) | 0 |
Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Displacement axis | Wave vector code |
|---|---|---|---|
| Ba2x1 | Ba2 | x | 1 |
| Ba2y1 | Ba2 | y | 1 |
| Ba2z1 | Ba2 | z | 1 |
| Ba2x2 | Ba2 | x | 2 |
| Ba2y2 | Ba2 | y | 2 |
| Ba2z2 | Ba2 | z | 2 |
| Ca1x1 | Ca1 | x | 1 |
| Ca1y1 | Ca1 | y | 1 |
| Ca1z1 | Ca1 | z | 1 |
| Ca1x2 | Ca1 | x | 2 |
| Ca1y2 | Ca1 | y | 2 |
| Ca1z2 | Ca1 | z | 2 |
| Nb1x1 | Nb1 | x | 1 |
| Nb1y1 | Nb1 | y | 1 |
| Nb1z1 | Nb1 | z | 1 |
| Nb1x2 | Nb1 | x | 2 |
| Nb1y2 | Nb1 | y | 2 |
| Nb1z2 | Nb1 | z | 2 |
| Nb2x1 | Nb2 | x | 1 |
| Nb2y1 | Nb2 | y | 1 |
| Nb2z1 | Nb2 | z | 1 |
| Nb2x2 | Nb2 | x | 2 |
| Nb2y2 | Nb2 | y | 2 |
| Nb2z2 | Nb2 | z | 2 |
| O1x1 | O1 | x | 1 |
| O1y1 | O1 | y | 1 |
| O1z1 | O1 | z | 1 |
| O1x2 | O1 | x | 2 |
| O1y2 | O1 | y | 2 |
| O1z2 | O1 | z | 2 |
| O2x1 | O2 | x | 1 |
| O2y1 | O2 | y | 1 |
| O2z1 | O2 | z | 1 |
| O2x2 | O2 | x | 2 |
| O2y2 | O2 | y | 2 |
| O2z2 | O2 | z | 2 |
| O3x1 | O3 | x | 1 |
| O3y1 | O3 | y | 1 |
| O3z1 | O3 | z | 1 |
| O3x2 | O3 | x | 2 |
| O3y2 | O3 | y | 2 |
| O3z2 | O3 | z | 2 |
| O4x1 | O4 | x | 1 |
| O4y1 | O4 | y | 1 |
| O4z1 | O4 | z | 1 |
| O4x2 | O4 | x | 2 |
| O4y2 | O4 | y | 2 |
| O4z2 | O4 | z | 2 |
| O5x1 | O5 | x | 1 |
| O5y1 | O5 | y | 1 |
| O5z1 | O5 | z | 1 |
| O5x2 | O5 | x | 2 |
| O5y2 | O5 | y | 2 |
| O5z2 | O5 | z | 2 |
| Ca2x1 | Ca2 | x | 1 |
| Ca2y1 | Ca2 | y | 1 |
| Ca2z1 | Ca2 | z | 1 |
| Ca2x2 | Ca2 | x | 2 |
| Ca2y2 | Ca2 | y | 2 |
| Ca2z2 | Ca2 | z | 2 |
| Ba1x1 | Ba1 | x | 1 |
| Ba1y1 | Ba1 | y | 1 |
| Ba1z1 | Ba1 | z | 1 |
| Ba1x2 | Ba1 | x | 2 |
| Ba1y2 | Ba1 | y | 2 |
| Ba1z2 | Ba1 | z | 2 |
Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Ba2x1 | 0.000058(15) | 0.000639(15) |
| Ba2y1 | 0.000058(15) | 0.000639(15) |
| Ba2z1 | 0.00041(7) | -0.00008(7) |
| Ba2x2 | -0.001745(16) | -0.00580(2) |
| Ba2y2 | -0.001745(16) | 0.00580(2) |
| Ba2z2 | -0.00012(7) | 0 |
| Ca1x1 | 0 | -0.00027(9) |
| Ca1y1 | 0 | 0.00084(9) |
| Ca1z1 | 0.0006(2) | 0 |
| Ca1x2 | 0 | -0.00084(9) |
| Ca1y2 | 0 | -0.00027(9) |
| Ca1z2 | 0.0006(2) | 0 |
| Nb1x1 | 0 | -0.00013(5) |
| Nb1y1 | 0 | -0.00013(5) |
| Nb1z1 | 0.00004(7) | 0 |
| Nb1x2 | 0 | -0.00038(5) |
| Nb1y2 | 0 | 0.00038(5) |
| Nb1z2 | -0.00068(7) | 0 |
| Nb2x1 | -0.00125(4) | -0.00056(4) |
| Nb2y1 | 0.00029(4) | 0.00078(4) |
| Nb2z1 | -0.00029(3) | 0.00037(3) |
| Nb2x2 | 0.00124(4) | 0.00088(4) |
| Nb2y2 | -0.00082(4) | -0.00085(4) |
| Nb2z2 | 0.00065(4) | 0.00048(3) |
| O1x1 | 0.0004(3) | -0.0007(3) |
| O1y1 | -0.0004(3) | -0.0007(3) |
| O1z1 | 0.0134(4) | 0 |
| O1x2 | -0.0008(3) | -0.0004(3) |
| O1y2 | 0.0008(3) | 0.0004(3) |
| O1z2 | -0.0082(4) | -0.0048(3) |
| O2x1 | -0.0029(3) | -0.0026(3) |
| O2y1 | -0.0016(3) | -0.0011(3) |
| O2z1 | 0.0132(3) | 0.0145(4) |
| O2x2 | 0.0044(3) | -0.0001(3) |
| O2y2 | 0.0025(3) | 0.0001(3) |
| O2z2 | -0.0240(4) | -0.0135(3) |
| O3x1 | 0.0001(3) | 0.0007(3) |
| O3y1 | 0.0008(3) | 0.0012(3) |
| O3z1 | -0.0054(3) | -0.0134(3) |
| O3x2 | -0.0002(3) | -0.0007(3) |
| O3y2 | -0.0009(3) | -0.0009(3) |
| O3z2 | 0.0055(3) | 0.0215(3) |
| O4x1 | 0 | -0.0083(3) |
| O4y1 | 0 | -0.0083(3) |
| O4z1 | -0.0001(10) | 0 |
| O4x2 | 0 | -0.0138(3) |
| O4y2 | 0 | 0.0138(3) |
| O4z2 | -0.0005(9) | 0 |
| O5x1 | -0.0161(2) | -0.0032(2) |
| O5y1 | 0.00073(19) | 0.0096(2) |
| O5z1 | -0.0012(5) | -0.0007(5) |
| O5x2 | 0.0131(2) | 0.0131(2) |
| O5y2 | -0.00644(19) | -0.00924(19) |
| O5z2 | 0.0006(5) | 0.0005(5) |
| Ca2x1 | 0.000058(15) | 0.000639(15) |
| Ca2y1 | 0.000058(15) | 0.000639(15) |
| Ca2z1 | 0.00041(7) | -0.00008(7) |
| Ca2x2 | -0.001745(16) | -0.00580(2) |
| Ca2y2 | -0.001745(16) | 0.00580(2) |
| Ca2z2 | -0.00012(7) | 0 |
| Ba1x1 | 0 | -0.00027(9) |
| Ba1y1 | 0 | 0.00084(9) |
| Ba1z1 | 0.0006(2) | 0 |
| Ba1x2 | 0 | -0.00084(9) |
| Ba1y2 | 0 | -0.00027(9) |
| Ba1z2 | 0.0006(2) | 0 |
Definition of the ADP Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Tensor element | Wave vector code |
|---|---|---|---|
| Ba2U111 | Ba2 | U11 | 1 |
| Ba2U221 | Ba2 | U22 | 1 |
| Ba2U331 | Ba2 | U33 | 1 |
| Ba2U121 | Ba2 | U12 | 1 |
| Ba2U131 | Ba2 | U13 | 1 |
| Ba2U231 | Ba2 | U23 | 1 |
| Ba2U112 | Ba2 | U11 | 2 |
| Ba2U222 | Ba2 | U22 | 2 |
| Ba2U332 | Ba2 | U33 | 2 |
| Ba2U122 | Ba2 | U12 | 2 |
| Ba2U132 | Ba2 | U13 | 2 |
| Ba2U232 | Ba2 | U23 | 2 |
| Ca2U111 | Ca2 | U11 | 1 |
| Ca2U221 | Ca2 | U22 | 1 |
| Ca2U331 | Ca2 | U33 | 1 |
| Ca2U121 | Ca2 | U12 | 1 |
| Ca2U131 | Ca2 | U13 | 1 |
| Ca2U231 | Ca2 | U23 | 1 |
| Ca2U112 | Ca2 | U11 | 2 |
| Ca2U222 | Ca2 | U22 | 2 |
| Ca2U332 | Ca2 | U33 | 2 |
| Ca2U122 | Ca2 | U12 | 2 |
| Ca2U132 | Ca2 | U13 | 2 |
| Ca2U232 | Ca2 | U23 | 2 |
ADP Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Ba2U111 | -0.00128(13) | -0.00152(13) |
| Ba2U221 | -0.00128(13) | -0.00152(13) |
| Ba2U331 | 0.00100(18) | -0.00043(18) |
| Ba2U121 | 0.00091(12) | 0.00168(12) |
| Ba2U131 | 0.00010(16) | -0.00042(15) |
| Ba2U231 | 0.00010(16) | -0.00042(15) |
| Ba2U112 | 0.00544(13) | 0.00447(13) |
| Ba2U222 | 0.00544(13) | -0.00447(13) |
| Ba2U332 | -0.00051(18) | 0 |
| Ba2U122 | -0.00531(12) | 0 |
| Ba2U132 | 0.00001(14) | -0.0004(2) |
| Ba2U232 | 0.00001(14) | 0.0004(2) |
| Ca2U111 | -0.00128(13) | -0.00152(13) |
| Ca2U221 | -0.00128(13) | -0.00152(13) |
| Ca2U331 | 0.00100(18) | -0.00043(18) |
| Ca2U121 | 0.00091(12) | 0.00168(12) |
| Ca2U131 | 0.00010(16) | -0.00042(15) |
| Ca2U231 | 0.00010(16) | -0.00042(15) |
| Ca2U112 | 0.00544(13) | 0.00447(13) |
| Ca2U222 | 0.00544(13) | -0.00447(13) |
| Ca2U332 | -0.00051(18) | 0 |
| Ca2U122 | -0.00531(12) | 0 |
| Ca2U132 | 0.00001(14) | -0.0004(2) |
| Ca2U232 | 0.00001(14) | 0.0004(2) |