Coexistence and Coupling of Two Distinct Charge Density Waves in Sm2Te5
Authors:Malliakas, Christos D.; Iavarone, Maria; Fedor, Jan; Kanatzidis, Mercouri G.
Journal:Journal of the American Chemical Society 130 3310-3312 (2008)
DOI:https://doi.org/10.1021/ja7111405
B-IncStrDB ID: raLeTlC408Q Entry date: 2022-01-07 Last revision: 2022-01-10
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Chemical data
Structural Formula Sum: Sm2 Te5 [ Help ]
Formula weight: 938.7 Da [ Help ]
Crystallographic data and experimental details
Crystal system: triclinic [ Help ]
Space group name (H-M): P 1 [ Help ]
Superspace group name: P1(α1β1γ1)(α2β2γ2)00 [ Help ]
Symmetry operations of the superspace group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x1,x2,x3,x4,x5 |
a: 4.3392(2) Å [ Help ]
b: 4.3483(2) Å [ Help ]
c: 21.8438(13) Å [ Help ]
α: 90 ° [ Help ]
β: 95.679(4) ° [ Help ]
γ: 90 ° [ Help ]
Volume: 410.13(4) Å3 [ Help ]
Modulation dimension: 2 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.00000 | 0.3124(3) | 0.50000 |
| 2 | 0.3303(3) | 0.3315(3) | 0.349(1) |
Z: 2 [ Help ]
Cell determination reflection Nb.: 42326 [ Help ]
μ: 31.474 mm-1 [ Help ]
Absorption correction type: integration [ Help ]
Absorption correction remarks: X-Area [ Help ]
Minimum transmission factor: 0.0095 [ Help ]
Maximum transmission factor: 0.5147 [ Help ]
Refinement details
Total nb. of reflections: 34375 [ Help ]
Nb. of observed reflections: 8466 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: Fsqd [ Help ]
R(obs): 0.0587 [ Help ]
wR(obs): 0.1981 [ Help ]
R(all): 0.1658 [ Help ]
wR(all): 0.2421 [ Help ]
S(all): 1.43 [ Help ]
S(obs): 2.46 [ Help ]
Nb. of reflections: 34375 [ Help ]
Nb. of parameters: 1100 [ Help ]
Number of restraints: 42 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(I)+0.0036I2) [ Help ]
Δ/σ(max): 0.135 [ Help ]
Δ/σ(mean): 0.3940 [ Help ]
Δρ(max): 6.04 e_Å-3 [ Help ]
Δρ(min): -6.75 e_Å-3 [ Help ]
Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]
Extinction coefficient: 0.00051(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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Sm1a | Sm | 0.09891 | 0.249872 | 0.197611 | Uani | 0.00393(9) | 1 | 1 | d | . | . | . |
| Sm1b | Sm | -0.09867(13) | -0.24973(12) | -0.19757(2) | Uani | 0.00393(9) | 1 | 1 | d | . | . | . |
| Sm2a | Sm | 0.3079(2) | 0.2499(2) | 0.61345(5) | Uani | 0.00577(9) | 1 | 1 | d | . | . | . |
| Sm2b | Sm | -0.3054(2) | -0.2508(2) | -0.61268(4) | Uani | 0.00577(9) | 1 | 1 | d | . | . | . |
| Te1a | Te | 0.3823(3) | 0.2493(3) | 0.76061(5) | Uani | 0.00449(10) | 1 | 1 | d | . | . | . |
| Te1b | Te | -0.3777(3) | -0.2512(3) | -0.75899(5) | Uani | 0.00449(10) | 1 | 1 | d | . | . | . |
| Te2a | Te | 0.1760(3) | 0.2488(3) | 0.34744(6) | Uani | 0.00413(11) | 1 | 1 | d | . | . | . |
| Te2b | Te | -0.1707(3) | -0.2515(3) | -0.34691(6) | Uani | 0.00413(11) | 1 | 1 | d | . | . | . |
| Te3a | Te | 0.2534(5) | 0.7602(4) | 0.5003(1) | Uani | 0.0174(3) | 1 | 0.804(3) | d | . | . | . |
| Te3b | Te | -0.2470(4) | -0.7412(4) | -0.49993(8) | Uani | 0.0175(2) | 1 | 1 | d | . | . | . |
| Te4a | Te | 0.0471(4) | 0.7492(3) | 0.08382(7) | Uani | 0.00518(11) | 1 | 1 | d | . | . | . |
| Te4b | Te | -0.0357(4) | -0.7514(3) | -0.08199(7) | Uani | 0.00518(11) | 1 | 1 | d | . | . | . |
| Te5a | Te | 0.5452(3) | 0.2509(3) | 0.08403(7) | Uani | 0.00552(11) | 1 | 1 | d | . | . | . |
| Te5b | Te | -0.5373(3) | -0.2488(3) | -0.08226(7) | Uani | 0.00552(11) | 1 | 1 | d | . | . | . |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| Sm1a | Sm | 0.00410(15) | 0.00314(15) | 0.00458(14) | 0.00065(10) | 0.00067(10) | 0.00012(10) |
| Sm1b | Sm | 0.00410(15) | 0.00314(15) | 0.00458(14) | 0.00065(10) | 0.00067(10) | 0.00012(10) |
| Sm2a | Sm | 0.00467(16) | 0.00490(16) | 0.00778(15) | -0.00022(11) | 0.00082(10) | -0.00044(11) |
| Sm2b | Sm | 0.00467(16) | 0.00490(16) | 0.00778(15) | -0.00022(11) | 0.00082(10) | -0.00044(11) |
| Te1a | Te | 0.00416(18) | 0.00417(18) | 0.00520(16) | 0.00018(13) | 0.00083(13) | -0.00027(12) |
| Te1b | Te | 0.00416(18) | 0.00417(18) | 0.00520(16) | 0.00018(13) | 0.00083(13) | -0.00027(12) |
| Te2a | Te | 0.00376(19) | 0.0039(2) | 0.00465(16) | 0.00018(14) | 0.00030(12) | -0.00018(12) |
| Te2b | Te | 0.00376(19) | 0.0039(2) | 0.00465(16) | 0.00018(14) | 0.00030(12) | -0.00018(12) |
| Te3a | Te | 0.0209(3) | 0.0247(5) | 0.0066(3) | -0.0023(3) | 0.00004(19) | -0.0002(2) |
| Te3b | Te | 0.0209(3) | 0.0247(5) | 0.0066(3) | -0.0023(3) | 0.00004(19) | -0.0002(2) |
| Te4a | Te | 0.0051(2) | 0.00445(19) | 0.00600(17) | -0.00002(15) | 0.00054(13) | -0.00033(13) |
| Te4b | Te | 0.0051(2) | 0.00445(19) | 0.00600(17) | -0.00002(15) | 0.00054(13) | -0.00033(13) |
| Te5a | Te | 0.0060(2) | 0.00452(19) | 0.00605(18) | 0.00025(15) | 0.00080(14) | -0.00002(13) |
| Te5b | Te | 0.0060(2) | 0.00452(19) | 0.00605(18) | 0.00025(15) | 0.00080(14) | -0.00002(13) |
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 | 0.31240 | 0.50000 |
| 2 | 0.33030 | 0.33150 | 0.34900 |
| 3 | 0.33030 | 0.64390 | 0.84900 |
| 4 | -0.33030 | -0.01910 | 0.15100 |
Definition of the occupation Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Wave vector code |
|---|---|---|
| Tea3o1 | Te3a | 1 |
| Tea3o2 | Te3a | 2 |
| Tea3o3 | Te3a | 3 |
| Tea3o4 | Te3a | 4 |
Occupation Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Tea3o1 | 0.009(5) | 0.047(9) |
| Tea3o2 | -0.197(6) | 0.082(13) |
| Tea3o3 | 0.147(12) | -0.153(10) |
| Tea3o4 | -0.004(13) | 0.011(13) |
Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Displacement axis | Wave vector code |
|---|---|---|---|
| Sm1ax1 | Sm1a | x | 1 |
| Sm1ay1 | Sm1a | y | 1 |
| Sm1az1 | Sm1a | z | 1 |
| Sm1ax2 | Sm1a | x | 2 |
| Sm1ay2 | Sm1a | y | 2 |
| Sm1az2 | Sm1a | z | 2 |
| Sm1ax3 | Sm1a | x | 3 |
| Sm1ay3 | Sm1a | y | 3 |
| Sm1az3 | Sm1a | z | 3 |
| Sm1ax4 | Sm1a | x | 4 |
| Sm1ay4 | Sm1a | y | 4 |
| Sm1az4 | Sm1a | z | 4 |
| Sm1bx1 | Sm1b | x | 1 |
| Sm1by1 | Sm1b | y | 1 |
| Sm1bz1 | Sm1b | z | 1 |
| Sm1bx2 | Sm1b | x | 2 |
| Sm1by2 | Sm1b | y | 2 |
| Sm1bz2 | Sm1b | z | 2 |
| Sm1bx3 | Sm1b | x | 3 |
| Sm1by3 | Sm1b | y | 3 |
| Sm1bz3 | Sm1b | z | 3 |
| Sm1bx4 | Sm1b | x | 4 |
| Sm1by4 | Sm1b | y | 4 |
| Sm1bz4 | Sm1b | z | 4 |
| Sm2ax1 | Sm2a | x | 1 |
| Sm2ay1 | Sm2a | y | 1 |
| Sm2az1 | Sm2a | z | 1 |
| Sm2ax2 | Sm2a | x | 2 |
| Sm2ay2 | Sm2a | y | 2 |
| Sm2az2 | Sm2a | z | 2 |
| Sm2ax3 | Sm2a | x | 3 |
| Sm2ay3 | Sm2a | y | 3 |
| Sm2az3 | Sm2a | z | 3 |
| Sm2ax4 | Sm2a | x | 4 |
| Sm2ay4 | Sm2a | y | 4 |
| Sm2az4 | Sm2a | z | 4 |
| Sm2bx1 | Sm2b | x | 1 |
| Sm2by1 | Sm2b | y | 1 |
| Sm2bz1 | Sm2b | z | 1 |
| Sm2bx2 | Sm2b | x | 2 |
| Sm2by2 | Sm2b | y | 2 |
| Sm2bz2 | Sm2b | z | 2 |
| Sm2bx3 | Sm2b | x | 3 |
| Sm2by3 | Sm2b | y | 3 |
| Sm2bz3 | Sm2b | z | 3 |
| Sm2bx4 | Sm2b | x | 4 |
| Sm2by4 | Sm2b | y | 4 |
| Sm2bz4 | Sm2b | z | 4 |
| Te1ax1 | Te1a | x | 1 |
| Te1ay1 | Te1a | y | 1 |
| Te1az1 | Te1a | z | 1 |
| Te1ax2 | Te1a | x | 2 |
| Te1ay2 | Te1a | y | 2 |
| Te1az2 | Te1a | z | 2 |
| Te1ax3 | Te1a | x | 3 |
| Te1ay3 | Te1a | y | 3 |
| Te1az3 | Te1a | z | 3 |
| Te1ax4 | Te1a | x | 4 |
| Te1ay4 | Te1a | y | 4 |
| Te1az4 | Te1a | z | 4 |
| Te1bx1 | Te1b | x | 1 |
| Te1by1 | Te1b | y | 1 |
| Te1bz1 | Te1b | z | 1 |
| Te1bx2 | Te1b | x | 2 |
| Te1by2 | Te1b | y | 2 |
| Te1bz2 | Te1b | z | 2 |
| Te1bx3 | Te1b | x | 3 |
| Te1by3 | Te1b | y | 3 |
| Te1bz3 | Te1b | z | 3 |
| Te1bx4 | Te1b | x | 4 |
| Te1by4 | Te1b | y | 4 |
| Te1bz4 | Te1b | z | 4 |
| Te2ax1 | Te2a | x | 1 |
| Te2ay1 | Te2a | y | 1 |
| Te2az1 | Te2a | z | 1 |
| Te2ax2 | Te2a | x | 2 |
| Te2ay2 | Te2a | y | 2 |
| Te2az2 | Te2a | z | 2 |
| Te2ax3 | Te2a | x | 3 |
| Te2ay3 | Te2a | y | 3 |
| Te2az3 | Te2a | z | 3 |
| Te2ax4 | Te2a | x | 4 |
| Te2ay4 | Te2a | y | 4 |
| Te2az4 | Te2a | z | 4 |
| Te2bx1 | Te2b | x | 1 |
| Te2by1 | Te2b | y | 1 |
| Te2bz1 | Te2b | z | 1 |
| Te2bx2 | Te2b | x | 2 |
| Te2by2 | Te2b | y | 2 |
| Te2bz2 | Te2b | z | 2 |
| Te2bx3 | Te2b | x | 3 |
| Te2by3 | Te2b | y | 3 |
| Te2bz3 | Te2b | z | 3 |
| Te2bx4 | Te2b | x | 4 |
| Te2by4 | Te2b | y | 4 |
| Te2bz4 | Te2b | z | 4 |
| Te3ax1 | Te3a | x | 1 |
| Te3ay1 | Te3a | y | 1 |
| Te3az1 | Te3a | z | 1 |
| Te3ax2 | Te3a | x | 2 |
| Te3ay2 | Te3a | y | 2 |
| Te3az2 | Te3a | z | 2 |
| Te3ax3 | Te3a | x | 3 |
| Te3ay3 | Te3a | y | 3 |
| Te3az3 | Te3a | z | 3 |
| Te3ax4 | Te3a | x | 4 |
| Te3ay4 | Te3a | y | 4 |
| Te3az4 | Te3a | z | 4 |
| Te3bx1 | Te3b | x | 1 |
| Te3by1 | Te3b | y | 1 |
| Te3bz1 | Te3b | z | 1 |
| Te3bx2 | Te3b | x | 2 |
| Te3by2 | Te3b | y | 2 |
| Te3bz2 | Te3b | z | 2 |
| Te3bx3 | Te3b | x | 3 |
| Te3by3 | Te3b | y | 3 |
| Te3bz3 | Te3b | z | 3 |
| Te3bx4 | Te3b | x | 4 |
| Te3by4 | Te3b | y | 4 |
| Te3bz4 | Te3b | z | 4 |
| Te4ax1 | Te4a | x | 1 |
| Te4ay1 | Te4a | y | 1 |
| Te4az1 | Te4a | z | 1 |
| Te4ax2 | Te4a | x | 2 |
| Te4ay2 | Te4a | y | 2 |
| Te4az2 | Te4a | z | 2 |
| Te4ax3 | Te4a | x | 3 |
| Te4ay3 | Te4a | y | 3 |
| Te4az3 | Te4a | z | 3 |
| Te4ax4 | Te4a | x | 4 |
| Te4ay4 | Te4a | y | 4 |
| Te4az4 | Te4a | z | 4 |
| Te4bx1 | Te4b | x | 1 |
| Te4by1 | Te4b | y | 1 |
| Te4bz1 | Te4b | z | 1 |
| Te4bx2 | Te4b | x | 2 |
| Te4by2 | Te4b | y | 2 |
| Te4bz2 | Te4b | z | 2 |
| Te4bx3 | Te4b | x | 3 |
| Te4by3 | Te4b | y | 3 |
| Te4bz3 | Te4b | z | 3 |
| Te4bx4 | Te4b | x | 4 |
| Te4by4 | Te4b | y | 4 |
| Te4bz4 | Te4b | z | 4 |
| Te5ax1 | Te5a | x | 1 |
| Te5ay1 | Te5a | y | 1 |
| Te5az1 | Te5a | z | 1 |
| Te5ax2 | Te5a | x | 2 |
| Te5ay2 | Te5a | y | 2 |
| Te5az2 | Te5a | z | 2 |
| Te5ax3 | Te5a | x | 3 |
| Te5ay3 | Te5a | y | 3 |
| Te5az3 | Te5a | z | 3 |
| Te5ax4 | Te5a | x | 4 |
| Te5ay4 | Te5a | y | 4 |
| Te5az4 | Te5a | z | 4 |
| Te5bx1 | Te5b | x | 1 |
| Te5by1 | Te5b | y | 1 |
| Te5bz1 | Te5b | z | 1 |
| Te5bx2 | Te5b | x | 2 |
| Te5by2 | Te5b | y | 2 |
| Te5bz2 | Te5b | z | 2 |
| Te5bx3 | Te5b | x | 3 |
| Te5by3 | Te5b | y | 3 |
| Te5bz3 | Te5b | z | 3 |
| Te5bx4 | Te5b | x | 4 |
| Te5by4 | Te5b | y | 4 |
| Te5bz4 | Te5b | z | 4 |
Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Sm1ax1 | -0.0051(2) | -0.0015(4) |
| Sm1ay1 | -0.00025(19) | 0.0001(2) |
| Sm1az1 | 0.00002(4) | -0.00002(4) |
| Sm1ax2 | 0.0000(2) | 0.0003(2) |
| Sm1ay2 | 0.0002(2) | -0.0005(2) |
| Sm1az2 | -0.00004(5) | 0.00004(5) |
| Sm1ax3 | 0.0005(2) | 0.0002(2) |
| Sm1ay3 | -0.0003(2) | -0.0001(2) |
| Sm1az3 | 0.00009(5) | -0.00003(5) |
| Sm1ax4 | 0.0005(4) | 0.0002(4) |
| Sm1ay4 | 0.0000(3) | 0.0001(3) |
| Sm1az4 | 0.00004(7) | 0.00007(7) |
| Sm1bx1 | -0.0034(3) | 0.0049(3) |
| Sm1by1 | 0.0002(2) | -0.00004(19) |
| Sm1bz1 | 0.00002(4) | 0.00003(4) |
| Sm1bx2 | -0.0002(2) | 0.0002(2) |
| Sm1by2 | 0.0003(2) | 0.0000(2) |
| Sm1bz2 | 0.00010(5) | 0.00012(5) |
| Sm1bx3 | 0.0004(2) | -0.0003(2) |
| Sm1by3 | -0.0006(2) | -0.0001(2) |
| Sm1bz3 | -0.00007(5) | -0.00009(5) |
| Sm1bx4 | 0.0004(4) | -0.0004(4) |
| Sm1by4 | -0.0001(3) | -0.0001(3) |
| Sm1bz4 | -0.00008(7) | -0.00008(7) |
| Sm2ax1 | 0.0002(2) | -0.0002(2) |
| Sm2ay1 | 0.0001(2) | 0.0002(2) |
| Sm2az1 | -0.00002(5) | 0.00010(5) |
| Sm2ax2 | -0.0003(2) | -0.0013(2) |
| Sm2ay2 | -0.0009(2) | -0.0013(2) |
| Sm2az2 | 0.00107(5) | -0.00005(8) |
| Sm2ax3 | 0.0009(3) | -0.0015(2) |
| Sm2ay3 | 0.0009(2) | 0.0020(2) |
| Sm2az3 | 0.00094(5) | -0.00031(8) |
| Sm2ax4 | 0.0002(4) | -0.0001(4) |
| Sm2ay4 | 0.0004(3) | -0.0004(3) |
| Sm2az4 | 0.00014(8) | -0.00024(8) |
| Sm2bx1 | -0.0001(2) | 0.0000(2) |
| Sm2by1 | -0.00025(19) | 0.00024(19) |
| Sm2bz1 | 0.00009(4) | 0.00000(5) |
| Sm2bx2 | -0.0021(2) | -0.0007(3) |
| Sm2by2 | -0.0017(2) | 0.0002(2) |
| Sm2bz2 | -0.00076(7) | 0.00071(7) |
| Sm2bx3 | 0.0016(2) | 0.0003(3) |
| Sm2by3 | -0.0006(2) | 0.0000(2) |
| Sm2bz3 | -0.00018(7) | -0.00079(5) |
| Sm2bx4 | 0.0003(4) | 0.0000(4) |
| Sm2by4 | 0.0006(3) | -0.0002(3) |
| Sm2bz4 | 0.00006(8) | 0.00013(7) |
| Te1ax1 | -0.0006(3) | -0.0004(3) |
| Te1ay1 | 0.0005(2) | -0.0001(2) |
| Te1az1 | 0.00001(6) | -0.00006(5) |
| Te1ax2 | 0.0000(3) | 0.0000(3) |
| Te1ay2 | -0.0004(3) | 0.0006(3) |
| Te1az2 | 0.00046(6) | 0.00026(7) |
| Te1ax3 | -0.0003(3) | 0.0001(3) |
| Te1ay3 | 0.0004(3) | 0.0000(3) |
| Te1az3 | 0.00034(6) | 0.00022(6) |
| Te1ax4 | -0.0001(5) | 0.0001(5) |
| Te1ay4 | 0.0002(4) | 0.0001(4) |
| Te1az4 | -0.00026(9) | -0.00003(10) |
| Te1bx1 | -0.0001(3) | -0.0008(3) |
| Te1by1 | -0.0004(2) | 0.0006(2) |
| Te1bz1 | -0.00008(6) | -0.00002(6) |
| Te1bx2 | -0.0002(3) | 0.0007(3) |
| Te1by2 | -0.0005(3) | 0.0000(3) |
| Te1bz2 | -0.00015(6) | 0.00043(6) |
| Te1bx3 | -0.0005(3) | 0.0000(3) |
| Te1by3 | 0.0000(3) | 0.0000(3) |
| Te1bz3 | -0.00035(6) | -0.00017(6) |
| Te1bx4 | 0.0003(5) | 0.0006(5) |
| Te1by4 | -0.0003(4) | 0.0007(4) |
| Te1bz4 | 0.00010(9) | -0.00006(9) |
| Te2ax1 | 0.0003(3) | 0.0006(3) |
| Te2ay1 | -0.0002(2) | -0.0005(2) |
| Te2az1 | 0.00008(5) | 0.00007(6) |
| Te2ax2 | -0.0015(3) | -0.0001(3) |
| Te2ay2 | -0.0008(3) | -0.0003(3) |
| Te2az2 | -0.00009(6) | 0.00022(6) |
| Te2ax3 | -0.0009(3) | -0.0003(3) |
| Te2ay3 | -0.0012(3) | -0.0003(3) |
| Te2az3 | 0.00016(6) | 0.00015(6) |
| Te2ax4 | -0.0002(5) | 0.0014(5) |
| Te2ay4 | 0.0009(4) | 0.0000(4) |
| Te2az4 | -0.00002(10) | -0.00007(9) |
| Te2bx1 | 0.0001(3) | 0.0006(3) |
| Te2by1 | -0.0001(2) | -0.0007(2) |
| Te2bz1 | -0.00013(6) | 0.00004(6) |
| Te2bx2 | -0.0014(3) | -0.0010(3) |
| Te2by2 | 0.0008(3) | -0.0005(3) |
| Te2bz2 | 0.00027(6) | -0.00008(6) |
| Te2bx3 | -0.0003(3) | 0.0007(3) |
| Te2by3 | -0.0007(3) | -0.0014(3) |
| Te2bz3 | -0.00027(6) | -0.00004(6) |
| Te2bx4 | 0.0001(5) | 0.0006(5) |
| Te2by4 | 0.0000(5) | -0.0013(4) |
| Te2bz4 | 0.00032(10) | -0.00011(10) |
| Te3ax1 | 0.0011(7) | -0.0010(5) |
| Te3ay1 | 0.0068(7) | -0.0036(6) |
| Te3az1 | 0.00052(12) | 0.00033(9) |
| Te3ax2 | 0.0011(13) | -0.0216(5) |
| Te3ay2 | -0.0164(11) | -0.0176(10) |
| Te3az2 | 0.00001(11) | 0.00007(8) |
| Te3ax3 | 0.0211(5) | 0.0033(13) |
| Te3ay3 | -0.0091(13) | -0.0216(8) |
| Te3az3 | 0.00017(10) | -0.00012(11) |
| Te3ax4 | -0.0034(9) | -0.0005(10) |
| Te3ay4 | -0.0015(10) | 0.0043(7) |
| Te3az4 | -0.00002(14) | -0.00020(16) |
| Te3bx1 | -0.0010(5) | -0.0005(4) |
| Te3by1 | -0.0047(5) | 0.0052(4) |
| Te3bz1 | 0.00006(9) | 0.00035(7) |
| Te3bx2 | 0.0005(10) | -0.0170(3) |
| Te3by2 | -0.0124(8) | -0.0138(7) |
| Te3bz2 | -0.00002(9) | -0.00025(6) |
| Te3bx3 | -0.0149(4) | -0.0048(9) |
| Te3by3 | 0.0078(9) | 0.0147(6) |
| Te3bz3 | 0.00000(7) | 0.00020(8) |
| Te3bx4 | 0.0014(7) | 0.0007(7) |
| Te3by4 | -0.0016(6) | -0.0010(6) |
| Te3bz4 | 0.00011(12) | 0.00040(13) |
| Te4ax1 | 0.0248(3) | 0.0002(11) |
| Te4ay1 | 0.0019(3) | -0.0008(3) |
| Te4az1 | -0.00017(7) | 0.00002(7) |
| Te4ax2 | 0.0006(4) | 0.0006(4) |
| Te4ay2 | 0.0005(3) | -0.0001(3) |
| Te4az2 | 0.00004(7) | -0.00002(7) |
| Te4ax3 | 0.0004(4) | 0.0006(4) |
| Te4ay3 | -0.0004(3) | -0.0005(3) |
| Te4az3 | -0.00011(7) | 0.00007(7) |
| Te4ax4 | 0.0001(5) | -0.0010(5) |
| Te4ay4 | -0.0006(4) | -0.0004(5) |
| Te4az4 | -0.00027(10) | 0.00022(11) |
| Te4bx1 | 0.0180(5) | -0.0101(8) |
| Te4by1 | -0.0009(3) | 0.0002(3) |
| Te4bz1 | 0.00016(7) | -0.00006(7) |
| Te4bx2 | -0.0003(4) | -0.0004(3) |
| Te4by2 | -0.0002(3) | -0.0001(3) |
| Te4bz2 | 0.00015(7) | 0.00004(6) |
| Te4bx3 | -0.0005(4) | 0.0001(4) |
| Te4by3 | 0.0002(3) | -0.0002(3) |
| Te4bz3 | 0.00004(7) | 0.00005(7) |
| Te4bx4 | -0.0007(5) | -0.0005(5) |
| Te4by4 | -0.0009(5) | -0.0008(5) |
| Te4bz4 | -0.00022(13) | -0.00048(10) |
| Te5ax1 | -0.0180(3) | 0.0001(8) |
| Te5ay1 | 0.0012(3) | -0.0011(3) |
| Te5az1 | -0.00003(7) | 0.00000(7) |
| Te5ax2 | -0.0002(3) | -0.0003(3) |
| Te5ay2 | 0.0003(3) | 0.0006(3) |
| Te5az2 | 0.00005(6) | 0.00010(7) |
| Te5ax3 | 0.0002(4) | 0.0006(4) |
| Te5ay3 | 0.0000(3) | -0.0004(3) |
| Te5az3 | -0.00003(7) | -0.00008(7) |
| Te5ax4 | -0.0003(5) | 0.0005(5) |
| Te5ay4 | 0.0007(4) | -0.0001(4) |
| Te5az4 | 0.00025(10) | 0.00024(11) |
| Te5bx1 | -0.0181(6) | 0.0105(8) |
| Te5by1 | 0.0002(3) | 0.0000(3) |
| Te5bz1 | -0.00002(7) | 0.00006(7) |
| Te5bx2 | -0.0002(3) | 0.0004(3) |
| Te5by2 | 0.0002(3) | 0.0000(3) |
| Te5bz2 | 0.00000(7) | 0.00005(7) |
| Te5bx3 | -0.0003(4) | -0.0005(4) |
| Te5by3 | 0.0001(3) | 0.0000(3) |
| Te5bz3 | 0.00000(7) | -0.00007(7) |
| Te5bx4 | -0.0007(6) | -0.0012(5) |
| Te5by4 | 0.0002(4) | 0.0002(4) |
| Te5bz4 | -0.00005(13) | -0.00048(9) |
Definition of the ADP Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Tensor element | Wave vector code |
|---|---|---|---|
| Sm1aU111 | Sm1a | U11 | 1 |
| Sm1aU221 | Sm1a | U22 | 1 |
| Sm1aU331 | Sm1a | U33 | 1 |
| Sm1aU121 | Sm1a | U12 | 1 |
| Sm1aU131 | Sm1a | U13 | 1 |
| Sm1aU231 | Sm1a | U23 | 1 |
| Sm1aU112 | Sm1a | U11 | 2 |
| Sm1aU222 | Sm1a | U22 | 2 |
| Sm1aU332 | Sm1a | U33 | 2 |
| Sm1aU122 | Sm1a | U12 | 2 |
| Sm1aU132 | Sm1a | U13 | 2 |
| Sm1aU232 | Sm1a | U23 | 2 |
| Sm1aU113 | Sm1a | U11 | 3 |
| Sm1aU223 | Sm1a | U22 | 3 |
| Sm1aU333 | Sm1a | U33 | 3 |
| Sm1aU123 | Sm1a | U12 | 3 |
| Sm1aU133 | Sm1a | U13 | 3 |
| Sm1aU233 | Sm1a | U23 | 3 |
| Sm1aU114 | Sm1a | U11 | 4 |
| Sm1aU224 | Sm1a | U22 | 4 |
| Sm1aU334 | Sm1a | U33 | 4 |
| Sm1aU124 | Sm1a | U12 | 4 |
| Sm1aU134 | Sm1a | U13 | 4 |
| Sm1aU234 | Sm1a | U23 | 4 |
| Sm1bU111 | Sm1b | U11 | 1 |
| Sm1bU221 | Sm1b | U22 | 1 |
| Sm1bU331 | Sm1b | U33 | 1 |
| Sm1bU121 | Sm1b | U12 | 1 |
| Sm1bU131 | Sm1b | U13 | 1 |
| Sm1bU231 | Sm1b | U23 | 1 |
| Sm1bU112 | Sm1b | U11 | 2 |
| Sm1bU222 | Sm1b | U22 | 2 |
| Sm1bU332 | Sm1b | U33 | 2 |
| Sm1bU122 | Sm1b | U12 | 2 |
| Sm1bU132 | Sm1b | U13 | 2 |
| Sm1bU232 | Sm1b | U23 | 2 |
| Sm1bU113 | Sm1b | U11 | 3 |
| Sm1bU223 | Sm1b | U22 | 3 |
| Sm1bU333 | Sm1b | U33 | 3 |
| Sm1bU123 | Sm1b | U12 | 3 |
| Sm1bU133 | Sm1b | U13 | 3 |
| Sm1bU233 | Sm1b | U23 | 3 |
| Sm1bU114 | Sm1b | U11 | 4 |
| Sm1bU224 | Sm1b | U22 | 4 |
| Sm1bU334 | Sm1b | U33 | 4 |
| Sm1bU124 | Sm1b | U12 | 4 |
| Sm1bU134 | Sm1b | U13 | 4 |
| Sm1bU234 | Sm1b | U23 | 4 |
| Sm2aU111 | Sm2a | U11 | 1 |
| Sm2aU221 | Sm2a | U22 | 1 |
| Sm2aU331 | Sm2a | U33 | 1 |
| Sm2aU121 | Sm2a | U12 | 1 |
| Sm2aU131 | Sm2a | U13 | 1 |
| Sm2aU231 | Sm2a | U23 | 1 |
| Sm2aU112 | Sm2a | U11 | 2 |
| Sm2aU222 | Sm2a | U22 | 2 |
| Sm2aU332 | Sm2a | U33 | 2 |
| Sm2aU122 | Sm2a | U12 | 2 |
| Sm2aU132 | Sm2a | U13 | 2 |
| Sm2aU232 | Sm2a | U23 | 2 |
| Sm2aU113 | Sm2a | U11 | 3 |
| Sm2aU223 | Sm2a | U22 | 3 |
| Sm2aU333 | Sm2a | U33 | 3 |
| Sm2aU123 | Sm2a | U12 | 3 |
| Sm2aU133 | Sm2a | U13 | 3 |
| Sm2aU233 | Sm2a | U23 | 3 |
| Sm2aU114 | Sm2a | U11 | 4 |
| Sm2aU224 | Sm2a | U22 | 4 |
| Sm2aU334 | Sm2a | U33 | 4 |
| Sm2aU124 | Sm2a | U12 | 4 |
| Sm2aU134 | Sm2a | U13 | 4 |
| Sm2aU234 | Sm2a | U23 | 4 |
| Sm2bU111 | Sm2b | U11 | 1 |
| Sm2bU221 | Sm2b | U22 | 1 |
| Sm2bU331 | Sm2b | U33 | 1 |
| Sm2bU121 | Sm2b | U12 | 1 |
| Sm2bU131 | Sm2b | U13 | 1 |
| Sm2bU231 | Sm2b | U23 | 1 |
| Sm2bU112 | Sm2b | U11 | 2 |
| Sm2bU222 | Sm2b | U22 | 2 |
| Sm2bU332 | Sm2b | U33 | 2 |
| Sm2bU122 | Sm2b | U12 | 2 |
| Sm2bU132 | Sm2b | U13 | 2 |
| Sm2bU232 | Sm2b | U23 | 2 |
| Sm2bU113 | Sm2b | U11 | 3 |
| Sm2bU223 | Sm2b | U22 | 3 |
| Sm2bU333 | Sm2b | U33 | 3 |
| Sm2bU123 | Sm2b | U12 | 3 |
| Sm2bU133 | Sm2b | U13 | 3 |
| Sm2bU233 | Sm2b | U23 | 3 |
| Sm2bU114 | Sm2b | U11 | 4 |
| Sm2bU224 | Sm2b | U22 | 4 |
| Sm2bU334 | Sm2b | U33 | 4 |
| Sm2bU124 | Sm2b | U12 | 4 |
| Sm2bU134 | Sm2b | U13 | 4 |
| Sm2bU234 | Sm2b | U23 | 4 |
| Te1aU111 | Te1a | U11 | 1 |
| Te1aU221 | Te1a | U22 | 1 |
| Te1aU331 | Te1a | U33 | 1 |
| Te1aU121 | Te1a | U12 | 1 |
| Te1aU131 | Te1a | U13 | 1 |
| Te1aU231 | Te1a | U23 | 1 |
| Te1aU112 | Te1a | U11 | 2 |
| Te1aU222 | Te1a | U22 | 2 |
| Te1aU332 | Te1a | U33 | 2 |
| Te1aU122 | Te1a | U12 | 2 |
| Te1aU132 | Te1a | U13 | 2 |
| Te1aU232 | Te1a | U23 | 2 |
| Te1aU113 | Te1a | U11 | 3 |
| Te1aU223 | Te1a | U22 | 3 |
| Te1aU333 | Te1a | U33 | 3 |
| Te1aU123 | Te1a | U12 | 3 |
| Te1aU133 | Te1a | U13 | 3 |
| Te1aU233 | Te1a | U23 | 3 |
| Te1aU114 | Te1a | U11 | 4 |
| Te1aU224 | Te1a | U22 | 4 |
| Te1aU334 | Te1a | U33 | 4 |
| Te1aU124 | Te1a | U12 | 4 |
| Te1aU134 | Te1a | U13 | 4 |
| Te1aU234 | Te1a | U23 | 4 |
| Te1bU111 | Te1b | U11 | 1 |
| Te1bU221 | Te1b | U22 | 1 |
| Te1bU331 | Te1b | U33 | 1 |
| Te1bU121 | Te1b | U12 | 1 |
| Te1bU131 | Te1b | U13 | 1 |
| Te1bU231 | Te1b | U23 | 1 |
| Te1bU112 | Te1b | U11 | 2 |
| Te1bU222 | Te1b | U22 | 2 |
| Te1bU332 | Te1b | U33 | 2 |
| Te1bU122 | Te1b | U12 | 2 |
| Te1bU132 | Te1b | U13 | 2 |
| Te1bU232 | Te1b | U23 | 2 |
| Te1bU113 | Te1b | U11 | 3 |
| Te1bU223 | Te1b | U22 | 3 |
| Te1bU333 | Te1b | U33 | 3 |
| Te1bU123 | Te1b | U12 | 3 |
| Te1bU133 | Te1b | U13 | 3 |
| Te1bU233 | Te1b | U23 | 3 |
| Te1bU114 | Te1b | U11 | 4 |
| Te1bU224 | Te1b | U22 | 4 |
| Te1bU334 | Te1b | U33 | 4 |
| Te1bU124 | Te1b | U12 | 4 |
| Te1bU134 | Te1b | U13 | 4 |
| Te1bU234 | Te1b | U23 | 4 |
| Te2aU111 | Te2a | U11 | 1 |
| Te2aU221 | Te2a | U22 | 1 |
| Te2aU331 | Te2a | U33 | 1 |
| Te2aU121 | Te2a | U12 | 1 |
| Te2aU131 | Te2a | U13 | 1 |
| Te2aU231 | Te2a | U23 | 1 |
| Te2aU112 | Te2a | U11 | 2 |
| Te2aU222 | Te2a | U22 | 2 |
| Te2aU332 | Te2a | U33 | 2 |
| Te2aU122 | Te2a | U12 | 2 |
| Te2aU132 | Te2a | U13 | 2 |
| Te2aU232 | Te2a | U23 | 2 |
| Te2aU113 | Te2a | U11 | 3 |
| Te2aU223 | Te2a | U22 | 3 |
| Te2aU333 | Te2a | U33 | 3 |
| Te2aU123 | Te2a | U12 | 3 |
| Te2aU133 | Te2a | U13 | 3 |
| Te2aU233 | Te2a | U23 | 3 |
| Te2aU114 | Te2a | U11 | 4 |
| Te2aU224 | Te2a | U22 | 4 |
| Te2aU334 | Te2a | U33 | 4 |
| Te2aU124 | Te2a | U12 | 4 |
| Te2aU134 | Te2a | U13 | 4 |
| Te2aU234 | Te2a | U23 | 4 |
| Te2bU111 | Te2b | U11 | 1 |
| Te2bU221 | Te2b | U22 | 1 |
| Te2bU331 | Te2b | U33 | 1 |
| Te2bU121 | Te2b | U12 | 1 |
| Te2bU131 | Te2b | U13 | 1 |
| Te2bU231 | Te2b | U23 | 1 |
| Te2bU112 | Te2b | U11 | 2 |
| Te2bU222 | Te2b | U22 | 2 |
| Te2bU332 | Te2b | U33 | 2 |
| Te2bU122 | Te2b | U12 | 2 |
| Te2bU132 | Te2b | U13 | 2 |
| Te2bU232 | Te2b | U23 | 2 |
| Te2bU113 | Te2b | U11 | 3 |
| Te2bU223 | Te2b | U22 | 3 |
| Te2bU333 | Te2b | U33 | 3 |
| Te2bU123 | Te2b | U12 | 3 |
| Te2bU133 | Te2b | U13 | 3 |
| Te2bU233 | Te2b | U23 | 3 |
| Te2bU114 | Te2b | U11 | 4 |
| Te2bU224 | Te2b | U22 | 4 |
| Te2bU334 | Te2b | U33 | 4 |
| Te2bU124 | Te2b | U12 | 4 |
| Te2bU134 | Te2b | U13 | 4 |
| Te2bU234 | Te2b | U23 | 4 |
| Te3aU111 | Te3a | U11 | 1 |
| Te3aU221 | Te3a | U22 | 1 |
| Te3aU331 | Te3a | U33 | 1 |
| Te3aU121 | Te3a | U12 | 1 |
| Te3aU131 | Te3a | U13 | 1 |
| Te3aU231 | Te3a | U23 | 1 |
| Te3aU112 | Te3a | U11 | 2 |
| Te3aU222 | Te3a | U22 | 2 |
| Te3aU332 | Te3a | U33 | 2 |
| Te3aU122 | Te3a | U12 | 2 |
| Te3aU132 | Te3a | U13 | 2 |
| Te3aU232 | Te3a | U23 | 2 |
| Te3aU113 | Te3a | U11 | 3 |
| Te3aU223 | Te3a | U22 | 3 |
| Te3aU333 | Te3a | U33 | 3 |
| Te3aU123 | Te3a | U12 | 3 |
| Te3aU133 | Te3a | U13 | 3 |
| Te3aU233 | Te3a | U23 | 3 |
| Te3aU114 | Te3a | U11 | 4 |
| Te3aU224 | Te3a | U22 | 4 |
| Te3aU334 | Te3a | U33 | 4 |
| Te3aU124 | Te3a | U12 | 4 |
| Te3aU134 | Te3a | U13 | 4 |
| Te3aU234 | Te3a | U23 | 4 |
| Te3bU111 | Te3b | U11 | 1 |
| Te3bU221 | Te3b | U22 | 1 |
| Te3bU331 | Te3b | U33 | 1 |
| Te3bU121 | Te3b | U12 | 1 |
| Te3bU131 | Te3b | U13 | 1 |
| Te3bU231 | Te3b | U23 | 1 |
| Te3bU112 | Te3b | U11 | 2 |
| Te3bU222 | Te3b | U22 | 2 |
| Te3bU332 | Te3b | U33 | 2 |
| Te3bU122 | Te3b | U12 | 2 |
| Te3bU132 | Te3b | U13 | 2 |
| Te3bU232 | Te3b | U23 | 2 |
| Te3bU113 | Te3b | U11 | 3 |
| Te3bU223 | Te3b | U22 | 3 |
| Te3bU333 | Te3b | U33 | 3 |
| Te3bU123 | Te3b | U12 | 3 |
| Te3bU133 | Te3b | U13 | 3 |
| Te3bU233 | Te3b | U23 | 3 |
| Te3bU114 | Te3b | U11 | 4 |
| Te3bU224 | Te3b | U22 | 4 |
| Te3bU334 | Te3b | U33 | 4 |
| Te3bU124 | Te3b | U12 | 4 |
| Te3bU134 | Te3b | U13 | 4 |
| Te3bU234 | Te3b | U23 | 4 |
| Te4aU111 | Te4a | U11 | 1 |
| Te4aU221 | Te4a | U22 | 1 |
| Te4aU331 | Te4a | U33 | 1 |
| Te4aU121 | Te4a | U12 | 1 |
| Te4aU131 | Te4a | U13 | 1 |
| Te4aU231 | Te4a | U23 | 1 |
| Te4aU112 | Te4a | U11 | 2 |
| Te4aU222 | Te4a | U22 | 2 |
| Te4aU332 | Te4a | U33 | 2 |
| Te4aU122 | Te4a | U12 | 2 |
| Te4aU132 | Te4a | U13 | 2 |
| Te4aU232 | Te4a | U23 | 2 |
| Te4aU113 | Te4a | U11 | 3 |
| Te4aU223 | Te4a | U22 | 3 |
| Te4aU333 | Te4a | U33 | 3 |
| Te4aU123 | Te4a | U12 | 3 |
| Te4aU133 | Te4a | U13 | 3 |
| Te4aU233 | Te4a | U23 | 3 |
| Te4aU114 | Te4a | U11 | 4 |
| Te4aU224 | Te4a | U22 | 4 |
| Te4aU334 | Te4a | U33 | 4 |
| Te4aU124 | Te4a | U12 | 4 |
| Te4aU134 | Te4a | U13 | 4 |
| Te4aU234 | Te4a | U23 | 4 |
| Te4bU111 | Te4b | U11 | 1 |
| Te4bU221 | Te4b | U22 | 1 |
| Te4bU331 | Te4b | U33 | 1 |
| Te4bU121 | Te4b | U12 | 1 |
| Te4bU131 | Te4b | U13 | 1 |
| Te4bU231 | Te4b | U23 | 1 |
| Te4bU112 | Te4b | U11 | 2 |
| Te4bU222 | Te4b | U22 | 2 |
| Te4bU332 | Te4b | U33 | 2 |
| Te4bU122 | Te4b | U12 | 2 |
| Te4bU132 | Te4b | U13 | 2 |
| Te4bU232 | Te4b | U23 | 2 |
| Te4bU113 | Te4b | U11 | 3 |
| Te4bU223 | Te4b | U22 | 3 |
| Te4bU333 | Te4b | U33 | 3 |
| Te4bU123 | Te4b | U12 | 3 |
| Te4bU133 | Te4b | U13 | 3 |
| Te4bU233 | Te4b | U23 | 3 |
| Te4bU114 | Te4b | U11 | 4 |
| Te4bU224 | Te4b | U22 | 4 |
| Te4bU334 | Te4b | U33 | 4 |
| Te4bU124 | Te4b | U12 | 4 |
| Te4bU134 | Te4b | U13 | 4 |
| Te4bU234 | Te4b | U23 | 4 |
| Te5aU111 | Te5a | U11 | 1 |
| Te5aU221 | Te5a | U22 | 1 |
| Te5aU331 | Te5a | U33 | 1 |
| Te5aU121 | Te5a | U12 | 1 |
| Te5aU131 | Te5a | U13 | 1 |
| Te5aU231 | Te5a | U23 | 1 |
| Te5aU112 | Te5a | U11 | 2 |
| Te5aU222 | Te5a | U22 | 2 |
| Te5aU332 | Te5a | U33 | 2 |
| Te5aU122 | Te5a | U12 | 2 |
| Te5aU132 | Te5a | U13 | 2 |
| Te5aU232 | Te5a | U23 | 2 |
| Te5aU113 | Te5a | U11 | 3 |
| Te5aU223 | Te5a | U22 | 3 |
| Te5aU333 | Te5a | U33 | 3 |
| Te5aU123 | Te5a | U12 | 3 |
| Te5aU133 | Te5a | U13 | 3 |
| Te5aU233 | Te5a | U23 | 3 |
| Te5aU114 | Te5a | U11 | 4 |
| Te5aU224 | Te5a | U22 | 4 |
| Te5aU334 | Te5a | U33 | 4 |
| Te5aU124 | Te5a | U12 | 4 |
| Te5aU134 | Te5a | U13 | 4 |
| Te5aU234 | Te5a | U23 | 4 |
| Te5bU111 | Te5b | U11 | 1 |
| Te5bU221 | Te5b | U22 | 1 |
| Te5bU331 | Te5b | U33 | 1 |
| Te5bU121 | Te5b | U12 | 1 |
| Te5bU131 | Te5b | U13 | 1 |
| Te5bU231 | Te5b | U23 | 1 |
| Te5bU112 | Te5b | U11 | 2 |
| Te5bU222 | Te5b | U22 | 2 |
| Te5bU332 | Te5b | U33 | 2 |
| Te5bU122 | Te5b | U12 | 2 |
| Te5bU132 | Te5b | U13 | 2 |
| Te5bU232 | Te5b | U23 | 2 |
| Te5bU113 | Te5b | U11 | 3 |
| Te5bU223 | Te5b | U22 | 3 |
| Te5bU333 | Te5b | U33 | 3 |
| Te5bU123 | Te5b | U12 | 3 |
| Te5bU133 | Te5b | U13 | 3 |
| Te5bU233 | Te5b | U23 | 3 |
| Te5bU114 | Te5b | U11 | 4 |
| Te5bU224 | Te5b | U22 | 4 |
| Te5bU334 | Te5b | U33 | 4 |
| Te5bU124 | Te5b | U12 | 4 |
| Te5bU134 | Te5b | U13 | 4 |
| Te5bU234 | Te5b | U23 | 4 |
ADP Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Sm1aU111 | -0.0029(5) | 0.0001(4) |
| Sm1aU221 | 0.0008(3) | 0.0001(3) |
| Sm1aU331 | 0.0003(4) | -0.0003(4) |
| Sm1aU121 | -0.0008(3) | -0.0003(3) |
| Sm1aU131 | -0.0002(3) | 0.0005(3) |
| Sm1aU231 | 0.0001(3) | -0.0002(3) |
| Sm1aU112 | 0.0001(4) | 0.0002(4) |
| Sm1aU222 | 0.0003(4) | -0.0004(4) |
| Sm1aU332 | -0.0001(4) | 0.0005(4) |
| Sm1aU122 | 0.0000(3) | 0.0001(3) |
| Sm1aU132 | -0.0003(3) | 0.0001(3) |
| Sm1aU232 | -0.0005(3) | 0.0001(3) |
| Sm1aU113 | 0.0004(4) | -0.0003(4) |
| Sm1aU223 | -0.0001(4) | -0.0011(4) |
| Sm1aU333 | 0.0004(4) | 0.0003(4) |
| Sm1aU123 | -0.0002(3) | 0.0002(3) |
| Sm1aU133 | -0.0003(3) | 0.0002(3) |
| Sm1aU233 | 0.0000(3) | 0.0001(3) |
| Sm1aU114 | -0.0010(7) | 0.0007(7) |
| Sm1aU224 | 0.0010(6) | -0.0001(6) |
| Sm1aU334 | -0.0007(7) | 0.0014(6) |
| Sm1aU124 | -0.0002(5) | 0.0002(5) |
| Sm1aU134 | 0.0006(6) | 0.0012(5) |
| Sm1aU234 | -0.0005(5) | 0.0009(5) |
| Sm1bU111 | -0.0024(4) | 0.0022(5) |
| Sm1bU221 | 0.0008(3) | -0.0007(3) |
| Sm1bU331 | 0.0004(4) | -0.0001(4) |
| Sm1bU121 | -0.0003(3) | 0.0010(3) |
| Sm1bU131 | -0.0003(3) | 0.0000(3) |
| Sm1bU231 | 0.0001(3) | 0.0004(3) |
| Sm1bU112 | 0.0002(4) | -0.0004(4) |
| Sm1bU222 | 0.0003(4) | 0.0004(4) |
| Sm1bU332 | 0.0004(4) | 0.0003(4) |
| Sm1bU122 | -0.0005(3) | -0.0002(3) |
| Sm1bU132 | 0.0001(3) | -0.0003(3) |
| Sm1bU232 | 0.0008(3) | 0.0002(3) |
| Sm1bU113 | 0.0004(4) | -0.0001(4) |
| Sm1bU223 | -0.0001(3) | 0.0001(3) |
| Sm1bU333 | -0.0008(4) | 0.0004(4) |
| Sm1bU123 | 0.0003(3) | 0.0005(3) |
| Sm1bU133 | 0.0000(3) | 0.0002(3) |
| Sm1bU233 | -0.0005(3) | 0.0000(3) |
| Sm1bU114 | 0.0006(7) | 0.0005(7) |
| Sm1bU224 | -0.0003(6) | 0.0010(6) |
| Sm1bU334 | -0.0004(6) | -0.0003(6) |
| Sm1bU124 | -0.0006(5) | -0.0006(5) |
| Sm1bU134 | -0.0002(5) | -0.0001(5) |
| Sm1bU234 | -0.0004(5) | 0.0003(5) |
| Sm2aU111 | -0.0013(4) | -0.0003(4) |
| Sm2aU221 | 0.0004(4) | -0.0006(4) |
| Sm2aU331 | -0.0001(4) | 0.0001(4) |
| Sm2aU121 | 0.0003(3) | 0.0006(3) |
| Sm2aU131 | -0.0004(3) | 0.0001(3) |
| Sm2aU231 | 0.0002(3) | 0.0007(3) |
| Sm2aU112 | -0.0002(4) | -0.0005(4) |
| Sm2aU222 | -0.0021(4) | -0.0014(4) |
| Sm2aU332 | 0.0018(5) | 0.0000(4) |
| Sm2aU122 | 0.0009(3) | 0.0005(3) |
| Sm2aU132 | 0.0005(3) | 0.0003(3) |
| Sm2aU232 | 0.0038(3) | 0.0004(4) |
| Sm2aU113 | -0.0006(4) | 0.0004(4) |
| Sm2aU223 | 0.0004(4) | 0.0015(4) |
| Sm2aU333 | 0.0006(5) | -0.0006(5) |
| Sm2aU123 | 0.0015(3) | -0.0003(3) |
| Sm2aU133 | 0.0005(3) | 0.0005(3) |
| Sm2aU233 | 0.0034(3) | -0.0016(4) |
| Sm2aU114 | 0.0002(7) | -0.0003(7) |
| Sm2aU224 | -0.0004(6) | 0.0007(6) |
| Sm2aU334 | -0.0001(7) | -0.0004(7) |
| Sm2aU124 | 0.0000(5) | -0.0001(5) |
| Sm2aU134 | -0.0003(6) | -0.0009(6) |
| Sm2aU234 | 0.0003(5) | 0.0005(5) |
| Sm2bU111 | -0.0014(4) | 0.0006(4) |
| Sm2bU221 | 0.0013(4) | 0.0002(4) |
| Sm2bU331 | 0.0004(4) | 0.0002(4) |
| Sm2bU121 | 0.0001(3) | -0.0005(3) |
| Sm2bU131 | -0.0003(3) | 0.0003(4) |
| Sm2bU231 | 0.0004(3) | -0.0006(3) |
| Sm2bU112 | 0.0002(4) | -0.0009(4) |
| Sm2bU222 | -0.0014(4) | -0.0003(4) |
| Sm2bU332 | -0.0011(4) | 0.0012(4) |
| Sm2bU122 | -0.0013(3) | 0.0007(3) |
| Sm2bU132 | -0.0006(3) | -0.0002(3) |
| Sm2bU232 | -0.0032(3) | 0.0015(4) |
| Sm2bU113 | 0.0011(4) | 0.0018(4) |
| Sm2bU223 | 0.0004(4) | 0.0008(4) |
| Sm2bU333 | 0.0003(4) | -0.0009(4) |
| Sm2bU123 | 0.0006(3) | 0.0003(3) |
| Sm2bU133 | 0.0005(3) | -0.0005(3) |
| Sm2bU233 | -0.0020(4) | -0.0027(3) |
| Sm2bU114 | -0.0003(7) | 0.0007(7) |
| Sm2bU224 | -0.0005(6) | 0.0005(6) |
| Sm2bU334 | 0.0000(7) | -0.0003(7) |
| Sm2bU124 | 0.0006(5) | 0.0001(5) |
| Sm2bU134 | 0.0002(6) | -0.0006(6) |
| Sm2bU234 | -0.0009(5) | 0.0001(5) |
| Te1aU111 | -0.0011(5) | 0.0005(5) |
| Te1aU221 | 0.0012(4) | 0.0003(4) |
| Te1aU331 | -0.0002(5) | 0.0006(5) |
| Te1aU121 | 0.0003(4) | 0.0002(4) |
| Te1aU131 | -0.0004(4) | 0.0006(4) |
| Te1aU231 | 0.0001(4) | 0.0000(4) |
| Te1aU112 | 0.0007(5) | 0.0010(5) |
| Te1aU222 | -0.0005(5) | 0.0007(5) |
| Te1aU332 | 0.0003(5) | 0.0001(5) |
| Te1aU122 | 0.0001(3) | 0.0001(3) |
| Te1aU132 | -0.0003(4) | -0.0003(4) |
| Te1aU232 | 0.0021(4) | 0.0009(4) |
| Te1aU113 | -0.0003(5) | -0.0001(5) |
| Te1aU223 | 0.0005(4) | 0.0009(4) |
| Te1aU333 | -0.0003(5) | -0.0005(5) |
| Te1aU123 | 0.0007(3) | 0.0000(3) |
| Te1aU133 | -0.0001(4) | 0.0003(4) |
| Te1aU233 | 0.0012(4) | 0.0010(4) |
| Te1aU114 | 0.0012(9) | -0.0003(9) |
| Te1aU224 | -0.0004(8) | -0.0013(7) |
| Te1aU334 | 0.0011(9) | -0.0003(8) |
| Te1aU124 | -0.0012(6) | -0.0012(6) |
| Te1aU134 | -0.0011(7) | -0.0012(7) |
| Te1aU234 | 0.0004(6) | 0.0003(6) |
| Te1bU111 | -0.0012(5) | -0.0006(5) |
| Te1bU221 | 0.0000(5) | -0.0003(4) |
| Te1bU331 | 0.0004(5) | -0.0006(5) |
| Te1bU121 | 0.0000(4) | -0.0004(4) |
| Te1bU131 | -0.0004(4) | -0.0002(4) |
| Te1bU231 | -0.0005(4) | 0.0000(4) |
| Te1bU112 | -0.0009(5) | 0.0007(5) |
| Te1bU222 | -0.0007(5) | -0.0011(5) |
| Te1bU332 | -0.0001(5) | 0.0011(5) |
| Te1bU122 | 0.0001(3) | 0.0006(3) |
| Te1bU132 | -0.0006(4) | 0.0000(4) |
| Te1bU232 | -0.0007(4) | 0.0012(4) |
| Te1bU113 | 0.0012(5) | 0.0005(5) |
| Te1bU223 | 0.0006(4) | -0.0002(5) |
| Te1bU333 | -0.0012(5) | -0.0003(5) |
| Te1bU123 | -0.0004(3) | -0.0001(3) |
| Te1bU133 | -0.0002(4) | 0.0000(4) |
| Te1bU233 | -0.0017(4) | -0.0005(4) |
| Te1bU114 | -0.0003(9) | -0.0004(9) |
| Te1bU224 | -0.0017(7) | -0.0007(8) |
| Te1bU334 | -0.0013(8) | 0.0013(8) |
| Te1bU124 | 0.0007(6) | 0.0012(6) |
| Te1bU134 | -0.0012(7) | 0.0010(7) |
| Te1bU234 | -0.0011(6) | 0.0006(6) |
| Te2aU111 | -0.0007(5) | -0.0007(5) |
| Te2aU221 | 0.0014(4) | -0.0003(5) |
| Te2aU331 | 0.0002(5) | 0.0007(5) |
| Te2aU121 | -0.0006(4) | 0.0003(4) |
| Te2aU131 | 0.0005(4) | 0.0003(4) |
| Te2aU231 | 0.0001(4) | -0.0014(4) |
| Te2aU112 | -0.0010(5) | -0.0011(5) |
| Te2aU222 | 0.0000(5) | -0.0013(5) |
| Te2aU332 | 0.0009(5) | 0.0009(5) |
| Te2aU122 | -0.0008(4) | 0.0014(3) |
| Te2aU132 | -0.0009(4) | -0.0002(4) |
| Te2aU232 | -0.0001(4) | 0.0007(4) |
| Te2aU113 | 0.0002(5) | -0.0023(5) |
| Te2aU223 | -0.0005(5) | 0.0000(5) |
| Te2aU333 | -0.0006(5) | 0.0014(5) |
| Te2aU123 | -0.0003(3) | 0.0005(3) |
| Te2aU133 | -0.0003(4) | 0.0007(4) |
| Te2aU233 | 0.0001(4) | -0.0006(4) |
| Te2aU114 | -0.0002(9) | 0.0018(10) |
| Te2aU224 | -0.0016(8) | -0.0011(8) |
| Te2aU334 | 0.0017(9) | -0.0019(9) |
| Te2aU124 | -0.0002(6) | 0.0000(7) |
| Te2aU134 | 0.0012(7) | -0.0006(7) |
| Te2aU234 | -0.0001(6) | 0.0007(6) |
| Te2bU111 | -0.0003(5) | 0.0015(6) |
| Te2bU221 | 0.0013(5) | -0.0012(5) |
| Te2bU331 | -0.0004(5) | -0.0002(5) |
| Te2bU121 | -0.0011(4) | -0.0001(4) |
| Te2bU131 | -0.0001(4) | 0.0001(4) |
| Te2bU231 | 0.0005(4) | 0.0004(4) |
| Te2bU112 | 0.0001(5) | -0.0011(5) |
| Te2bU222 | -0.0008(5) | -0.0003(5) |
| Te2bU332 | -0.0016(5) | 0.0008(5) |
| Te2bU122 | -0.0006(3) | 0.0000(3) |
| Te2bU132 | 0.0002(4) | -0.0001(4) |
| Te2bU232 | 0.0016(4) | -0.0002(4) |
| Te2bU113 | 0.0021(5) | -0.0031(5) |
| Te2bU223 | 0.0004(5) | -0.0034(5) |
| Te2bU333 | 0.0013(5) | 0.0018(5) |
| Te2bU123 | -0.0016(4) | 0.0002(4) |
| Te2bU133 | 0.0001(4) | -0.0003(4) |
| Te2bU233 | -0.0008(4) | 0.0007(4) |
| Te2bU114 | 0.0004(9) | -0.0013(9) |
| Te2bU224 | 0.0006(8) | 0.0026(8) |
| Te2bU334 | 0.0000(8) | 0.0006(8) |
| Te2bU124 | -0.0019(6) | 0.0004(7) |
| Te2bU134 | 0.0009(7) | -0.0014(7) |
| Te2bU234 | -0.0013(6) | 0.0002(7) |
| Te3aU111 | 0.0061(14) | -0.0146(14) |
| Te3aU221 | -0.0072(12) | 0.0012(15) |
| Te3aU331 | 0.0105(9) | 0.0125(12) |
| Te3aU121 | -0.0057(8) | 0.0001(11) |
| Te3aU131 | 0.0011(7) | 0.0008(9) |
| Te3aU231 | -0.0030(7) | 0.0004(9) |
| Te3aU112 | -0.0040(12) | 0.0086(13) |
| Te3aU222 | -0.0082(13) | -0.0131(13) |
| Te3aU332 | -0.0001(9) | 0.0062(9) |
| Te3aU122 | -0.0157(8) | -0.0013(12) |
| Te3aU132 | 0.0010(7) | 0.0005(8) |
| Te3aU232 | -0.0004(7) | 0.0017(7) |
| Te3aU113 | 0.0084(13) | -0.0006(13) |
| Te3aU223 | -0.0094(12) | -0.0112(13) |
| Te3aU333 | 0.0089(9) | -0.0018(10) |
| Te3aU123 | -0.0045(13) | 0.0181(8) |
| Te3aU133 | 0.0028(8) | -0.0012(8) |
| Te3aU233 | -0.0004(7) | 0.0008(7) |
| Te3aU114 | -0.0017(18) | -0.001(2) |
| Te3aU224 | 0.0009(17) | -0.0019(18) |
| Te3aU334 | 0.0027(16) | 0.0059(13) |
| Te3aU124 | -0.0073(13) | 0.0040(14) |
| Te3aU134 | 0.0013(11) | 0.0006(11) |
| Te3aU234 | 0.0003(11) | -0.0036(11) |
| Te3bU111 | 0.0028(8) | 0.0060(10) |
| Te3bU221 | 0.0094(8) | 0.0037(11) |
| Te3bU331 | 0.0024(6) | -0.0026(8) |
| Te3bU121 | -0.0045(6) | 0.0003(8) |
| Te3bU131 | -0.0002(6) | -0.0004(7) |
| Te3bU231 | -0.0015(6) | 0.0049(7) |
| Te3bU112 | 0.0100(8) | -0.0017(11) |
| Te3bU222 | 0.0064(13) | -0.0195(9) |
| Te3bU332 | 0.0014(6) | 0.0028(7) |
| Te3bU122 | -0.0149(6) | -0.0031(10) |
| Te3bU132 | -0.0016(5) | -0.0010(6) |
| Te3bU232 | -0.0001(6) | -0.0020(6) |
| Te3bU113 | 0.0056(11) | -0.0104(8) |
| Te3bU223 | 0.0219(8) | 0.0038(15) |
| Te3bU333 | -0.0030(7) | 0.0001(7) |
| Te3bU123 | -0.0030(9) | -0.0123(7) |
| Te3bU133 | 0.0000(6) | -0.0024(6) |
| Te3bU233 | 0.0005(5) | 0.0016(6) |
| Te3bU114 | 0.0039(13) | 0.0017(14) |
| Te3bU224 | 0.0024(11) | 0.0035(12) |
| Te3bU334 | -0.0001(13) | -0.0051(9) |
| Te3bU124 | 0.0008(9) | -0.0015(10) |
| Te3bU134 | -0.0005(10) | -0.0027(9) |
| Te3bU234 | -0.0018(9) | 0.0016(9) |
| Te4aU111 | 0.0037(9) | -0.0007(6) |
| Te4aU221 | 0.0010(6) | -0.0013(5) |
| Te4aU331 | -0.0014(6) | -0.0005(6) |
| Te4aU121 | 0.0035(5) | -0.0008(4) |
| Te4aU131 | -0.0003(6) | 0.0002(5) |
| Te4aU231 | 0.0006(5) | 0.0001(4) |
| Te4aU112 | 0.0003(7) | 0.0010(7) |
| Te4aU222 | 0.0001(6) | 0.0008(6) |
| Te4aU332 | 0.0002(6) | 0.0003(6) |
| Te4aU122 | 0.0006(5) | -0.0002(4) |
| Te4aU132 | -0.0001(5) | -0.0004(5) |
| Te4aU232 | 0.0001(4) | 0.0004(4) |
| Te4aU113 | -0.0009(7) | -0.0018(6) |
| Te4aU223 | 0.0006(6) | -0.0005(6) |
| Te4aU333 | 0.0000(6) | 0.0022(6) |
| Te4aU123 | 0.0004(5) | 0.0013(5) |
| Te4aU133 | 0.0004(5) | 0.0001(5) |
| Te4aU233 | 0.0005(4) | 0.0004(4) |
| Te4aU114 | -0.0010(9) | -0.0012(10) |
| Te4aU224 | -0.0002(8) | -0.0006(7) |
| Te4aU334 | 0.0004(9) | -0.0008(8) |
| Te4aU124 | 0.0011(7) | 0.0003(7) |
| Te4aU134 | -0.0017(7) | 0.0007(8) |
| Te4aU234 | 0.0007(7) | 0.0005(7) |
| Te4bU111 | 0.0021(7) | 0.0001(7) |
| Te4bU221 | 0.0027(5) | -0.0016(6) |
| Te4bU331 | 0.0002(6) | 0.0010(6) |
| Te4bU121 | 0.0018(5) | -0.0024(4) |
| Te4bU131 | 0.0006(5) | -0.0003(5) |
| Te4bU231 | -0.0001(4) | -0.0009(5) |
| Te4bU112 | 0.0002(7) | -0.0005(7) |
| Te4bU222 | 0.0010(6) | -0.0010(6) |
| Te4bU332 | 0.0002(6) | 0.0010(5) |
| Te4bU122 | 0.0009(4) | -0.0010(5) |
| Te4bU132 | -0.0010(4) | -0.0006(5) |
| Te4bU232 | 0.0009(4) | -0.0007(4) |
| Te4bU113 | 0.0008(7) | 0.0026(6) |
| Te4bU223 | -0.0011(6) | -0.0014(6) |
| Te4bU333 | -0.0013(6) | 0.0010(6) |
| Te4bU123 | 0.0002(5) | -0.0009(5) |
| Te4bU133 | -0.0003(5) | -0.0004(5) |
| Te4bU233 | -0.0006(4) | 0.0002(4) |
| Te4bU114 | -0.0015(10) | 0.0019(10) |
| Te4bU224 | 0.0024(9) | 0.0028(8) |
| Te4bU334 | -0.0006(8) | 0.0010(10) |
| Te4bU124 | -0.0004(7) | -0.0002(7) |
| Te4bU134 | -0.0008(7) | -0.0014(8) |
| Te4bU234 | 0.0003(8) | 0.0027(7) |
| Te5aU111 | -0.0065(8) | 0.0001(6) |
| Te5aU221 | 0.0011(6) | -0.0006(5) |
| Te5aU331 | -0.0003(6) | -0.0007(6) |
| Te5aU121 | -0.0034(5) | 0.0006(4) |
| Te5aU131 | -0.0005(6) | 0.0007(5) |
| Te5aU231 | 0.0014(5) | -0.0018(4) |
| Te5aU112 | -0.0007(7) | -0.0026(7) |
| Te5aU222 | 0.0001(6) | -0.0008(6) |
| Te5aU332 | 0.0001(6) | -0.0004(6) |
| Te5aU122 | -0.0004(5) | -0.0002(4) |
| Te5aU132 | 0.0007(5) | 0.0006(5) |
| Te5aU232 | 0.0002(4) | 0.0002(4) |
| Te5aU113 | -0.0003(7) | -0.0018(6) |
| Te5aU223 | 0.0012(6) | 0.0003(6) |
| Te5aU333 | -0.0001(6) | 0.0014(6) |
| Te5aU123 | -0.0004(5) | 0.0010(5) |
| Te5aU133 | 0.0006(5) | 0.0001(5) |
| Te5aU233 | 0.0005(4) | 0.0002(4) |
| Te5aU114 | 0.0003(10) | -0.0022(10) |
| Te5aU224 | 0.0030(8) | -0.0003(9) |
| Te5aU334 | 0.0000(9) | -0.0011(8) |
| Te5aU124 | -0.0008(7) | 0.0006(7) |
| Te5aU134 | -0.0037(7) | -0.0007(9) |
| Te5aU234 | -0.0008(7) | 0.0007(7) |
| Te5bU111 | -0.0071(8) | 0.0042(7) |
| Te5bU221 | 0.0020(6) | -0.0022(6) |
| Te5bU331 | 0.0019(6) | 0.0007(6) |
| Te5bU121 | -0.0024(5) | 0.0028(5) |
| Te5bU131 | -0.0002(5) | 0.0000(5) |
| Te5bU231 | 0.0010(4) | 0.0007(5) |
| Te5bU112 | -0.0004(7) | 0.0005(7) |
| Te5bU222 | -0.0008(6) | -0.0002(6) |
| Te5bU332 | 0.0001(6) | -0.0013(6) |
| Te5bU122 | -0.0008(4) | 0.0004(5) |
| Te5bU132 | 0.0009(5) | 0.0005(5) |
| Te5bU232 | -0.0003(4) | 0.0008(4) |
| Te5bU113 | 0.0006(7) | 0.0016(6) |
| Te5bU223 | -0.0017(6) | -0.0006(6) |
| Te5bU333 | -0.0008(6) | 0.0011(6) |
| Te5bU123 | 0.0004(5) | -0.0007(5) |
| Te5bU133 | 0.0000(5) | -0.0005(5) |
| Te5bU233 | -0.0008(4) | -0.0006(4) |
| Te5bU114 | -0.0016(10) | 0.0008(10) |
| Te5bU224 | 0.0023(9) | -0.0018(9) |
| Te5bU334 | 0.0018(8) | -0.0012(10) |
| Te5bU124 | -0.0006(7) | 0.0009(7) |
| Te5bU134 | -0.0014(7) | -0.0008(8) |
| Te5bU234 | 0.0003(7) | 0.0017(7) |
500K
Chemical data
Structural Formula Sum: Sm2 Te4.9 [ Help ]
Formula weight: 926 Da [ Help ]
Crystallographic data and experimental details
Crystal system: triclinic [ Help ]
Superspace group name: P1(αβγ)0 [ Help ]
Symmetry operations of the superspace group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x1,x2,x3,x4 |
a: 4.3506(9) Å [ Help ]
b: 4.3617(9) Å [ Help ]
c: 22.008(5) Å [ Help ]
α: 90 ° [ Help ]
β: 95.560(17) ° [ Help ]
γ: 90 ° [ Help ]
Volume: 415.66(15) Å3 [ Help ]
Modulation dimension: 1 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.315(1) | 0.315(1) | 0.351(6) |
Z: 2 [ Help ]
Cell determination reflection Nb.: 6942 [ Help ]
μ: 30.712 mm-1 [ Help ]
Absorption correction type: integration [ Help ]
Absorption correction remarks: X-Area [ Help ]
Minimum transmission factor: 0.0095 [ Help ]
Maximum transmission factor: 0.5147 [ Help ]
Refinement details
Total nb. of reflections: 9566 [ Help ]
Nb. of observed reflections: 3617 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: Fsqd [ Help ]
R(obs): 0.0459 [ Help ]
wR(obs): 0.1663 [ Help ]
R(all): 0.0920 [ Help ]
wR(all): 0.2017 [ Help ]
S(all): 2.39 [ Help ]
S(obs): 3.29 [ Help ]
Nb. of reflections: 9566 [ Help ]
Nb. of parameters: 335 [ Help ]
Number of restraints: 42 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(I)+0.0016I2) [ Help ]
Δ/σ(max): 0.1130 [ Help ]
Δ/σ(mean): 0.1444 [ Help ]
Δρ(max): 2.82 e_Å-3 [ Help ]
Δρ(min): -3.43 e_Å-3 [ Help ]
Extinction method: none [ 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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Sm1a | Sm | 0.09891 | 0.249872 | 0.197611 | Uani | 0.01403(11) | 1 | 1 | d | . | . | . |
| Sm1b | Sm | -0.09931(16) | -0.24915(16) | -0.19792(3) | Uani | 0.01403(11) | 1 | 1 | d | . | . | . |
| Sm2a | Sm | 0.3096(3) | 0.2505(3) | 0.61355(6) | Uani | 0.01624(12) | 1 | 1 | d | . | . | . |
| Sm2b | Sm | -0.3041(3) | -0.2491(3) | -0.61337(6) | Uani | 0.01624(12) | 1 | 1 | d | . | . | . |
| Te1a | Te | 0.3815(4) | 0.2495(4) | 0.76071(8) | Uani | 0.01334(13) | 1 | 1 | d | . | . | . |
| Te1b | Te | -0.3798(4) | -0.2503(4) | -0.75926(8) | Uani | 0.01334(13) | 1 | 1 | d | . | . | . |
| Te2a | Te | 0.1774(4) | 0.2532(4) | 0.34709(9) | Uani | 0.01417(14) | 1 | 1 | d | . | . | . |
| Te2b | Te | -0.1694(4) | -0.2462(4) | -0.34732(9) | Uani | 0.01417(14) | 1 | 1 | d | . | . | . |
| Te3a | Te | 0.2561(7) | 0.7540(6) | 0.49838(15) | Uani | 0.0348(3) | 1 | 0.804(3) | d | . | . | . |
| Te3b | Te | -0.2452(5) | -0.7465(5) | -0.50145(12) | Uani | 0.0348(3) | 1 | 1 | d | . | . | . |
| Te4a | Te | 0.0434(5) | 0.7489(4) | 0.08271(10) | Uani | 0.01932(15) | 1 | 1 | d | . | . | . |
| Te4b | Te | -0.0383(5) | -0.7517(5) | -0.08392(11) | Uani | 0.01932(15) | 1 | 1 | d | . | . | . |
| Te5a | Te | 0.5412(4) | 0.2480(4) | 0.08282(10) | Uani | 0.01967(15) | 1 | 1 | d | . | . | . |
| Te5b | Te | -0.5425(4) | -0.2520(4) | -0.08371(10) | Uani | 0.01967(15) | 1 | 1 | d | . | . | . |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| Sm1a | Sm | 0.01288(20) | 0.0122(2) | 0.01704(19) | 0.00040(14) | 0.00171(13) | 0.00209(13) |
| Sm1b | Sm | 0.01288(20) | 0.0122(2) | 0.01704(19) | 0.00040(14) | 0.00171(13) | 0.00209(13) |
| Sm2a | Sm | 0.0138(2) | 0.0142(2) | 0.0206(2) | 0.00022(16) | 0.00087(14) | 0.00125(14) |
| Sm2b | Sm | 0.0138(2) | 0.0142(2) | 0.0206(2) | 0.00022(16) | 0.00087(14) | 0.00125(14) |
| Te1a | Te | 0.0129(2) | 0.0115(2) | 0.0157(2) | 0.00001(17) | 0.00160(16) | 0.00098(15) |
| Te1b | Te | 0.0129(2) | 0.0115(2) | 0.0157(2) | 0.00001(17) | 0.00160(16) | 0.00098(15) |
| Te2a | Te | 0.0127(2) | 0.0118(3) | 0.0180(2) | 0.00003(19) | 0.00148(17) | 0.00203(16) |
| Te2b | Te | 0.0127(2) | 0.0118(3) | 0.0180(2) | 0.00003(19) | 0.00148(17) | 0.00203(16) |
| Te3a | Te | 0.0425(5) | 0.0427(5) | 0.0187(4) | -0.0032(4) | 0.0010(3) | 0.0021(3) |
| Te3b | Te | 0.0425(5) | 0.0427(5) | 0.0187(4) | -0.0032(4) | 0.0010(3) | 0.0021(3) |
| Te4a | Te | 0.0202(2) | 0.0183(3) | 0.0197(3) | 0.0006(2) | 0.00280(18) | 0.00052(17) |
| Te4b | Te | 0.0202(2) | 0.0183(3) | 0.0197(3) | 0.0006(2) | 0.00280(18) | 0.00052(17) |
| Te5a | Te | 0.0195(2) | 0.0189(3) | 0.0206(3) | 0.0005(2) | 0.00177(18) | 0.00218(18) |
| Te5b | Te | 0.0195(2) | 0.0189(3) | 0.0206(3) | 0.0005(2) | 0.00177(18) | 0.00218(18) |
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 | 0.31500 | 0.31500 | 0.35100 |
Definition of the occupation Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Wave vector code |
|---|---|---|
| Te3ao1 | Te3a | 1 |
Occupation Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Te3ao1 | -0.06(3) | -0.114(14) |
Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Displacement axis | Wave vector code |
|---|---|---|---|
| Sm1ax1 | Sm1a | x | 1 |
| Sm1ay1 | Sm1a | y | 1 |
| Sm1az1 | Sm1a | z | 1 |
| Sm1bx1 | Sm1b | x | 1 |
| Sm1by1 | Sm1b | y | 1 |
| Sm1bz1 | Sm1b | z | 1 |
| Sm2ax1 | Sm2a | x | 1 |
| Sm2ay1 | Sm2a | y | 1 |
| Sm2az1 | Sm2a | z | 1 |
| Sm2bx1 | Sm2b | x | 1 |
| Sm2by1 | Sm2b | y | 1 |
| Sm2bz1 | Sm2b | z | 1 |
| Te1ax1 | Te1a | x | 1 |
| Te1ay1 | Te1a | y | 1 |
| Te1az1 | Te1a | z | 1 |
| Te1bx1 | Te1b | x | 1 |
| Te1by1 | Te1b | y | 1 |
| Te1bz1 | Te1b | z | 1 |
| Te2ax1 | Te2a | x | 1 |
| Te2ay1 | Te2a | y | 1 |
| Te2az1 | Te2a | z | 1 |
| Te2bx1 | Te2b | x | 1 |
| Te2by1 | Te2b | y | 1 |
| Te2bz1 | Te2b | z | 1 |
| Te3ax1 | Te3a | x | 1 |
| Te3ay1 | Te3a | y | 1 |
| Te3az1 | Te3a | z | 1 |
| Te3bx1 | Te3b | x | 1 |
| Te3by1 | Te3b | y | 1 |
| Te3bz1 | Te3b | z | 1 |
| Te4ax1 | Te4a | x | 1 |
| Te4ay1 | Te4a | y | 1 |
| Te4az1 | Te4a | z | 1 |
| Te4bx1 | Te4b | x | 1 |
| Te4by1 | Te4b | y | 1 |
| Te4bz1 | Te4b | z | 1 |
| Te5ax1 | Te5a | x | 1 |
| Te5ay1 | Te5a | y | 1 |
| Te5az1 | Te5a | z | 1 |
| Te5bx1 | Te5b | x | 1 |
| Te5by1 | Te5b | y | 1 |
| Te5bz1 | Te5b | z | 1 |
Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Sm1ax1 | -0.0003(4) | 0.001 |
| Sm1ay1 | 0.0000(4) | -0.0008(4) |
| Sm1az1 | 0.00006(10) | -0.00010(10) |
| Sm1bx1 | 0.0002(4) | -0.0001(4) |
| Sm1by1 | -0.0006(4) | -0.0004(4) |
| Sm1bz1 | 0.00000(10) | 0.00011(9) |
| Sm2ax1 | 0.0010(4) | -0.0006(5) |
| Sm2ay1 | 0.0011(4) | -0.0004(5) |
| Sm2az1 | 0.00017(16) | 0.00073(11) |
| Sm2bx1 | 0.0004(4) | -0.0008(4) |
| Sm2by1 | 0.0008(4) | -0.0009(4) |
| Sm2bz1 | -0.00038(15) | -0.00064(12) |
| Te1ax1 | 0.0005(5) | -0.0004(5) |
| Te1ay1 | 0.0001(5) | -0.0006(5) |
| Te1az1 | 0.00009(13) | 0.00029(12) |
| Te1bx1 | -0.0001(5) | -0.0005(5) |
| Te1by1 | 0.0001(5) | -0.0004(5) |
| Te1bz1 | -0.00026(13) | -0.00031(12) |
| Te2ax1 | -0.0004(5) | -0.0003(5) |
| Te2ay1 | 0.0000(5) | 0.0004(5) |
| Te2az1 | -0.00012(13) | -0.00007(13) |
| Te2bx1 | 0.0003(5) | 0.0001(5) |
| Te2by1 | 0.0003(5) | -0.0002(5) |
| Te2bz1 | 0.00017(14) | 0.00033(13) |
| Te3ax1 | 0.0110(16) | -0.007(2) |
| Te3ay1 | 0.0132(14) | -0.006(2) |
| Te3az1 | -0.0003(2) | -0.0002(3) |
| Te3bx1 | 0.0085(12) | -0.0055(17) |
| Te3by1 | 0.0097(9) | -0.0033(19) |
| Te3bz1 | 0.00016(15) | 0.0001(2) |
| Te4ax1 | -0.0002(7) | 0.0002(7) |
| Te4ay1 | 0.0000(6) | 0.0002(6) |
| Te4az1 | -0.00001(16) | -0.00025(15) |
| Te4bx1 | -0.0007(7) | -0.0008(7) |
| Te4by1 | 0.0004(7) | -0.0002(7) |
| Te4bz1 | -0.00006(15) | -0.00002(15) |
| Te5ax1 | -0.0004(7) | -0.0010(7) |
| Te5ay1 | -0.0003(7) | -0.0001(7) |
| Te5az1 | -0.00007(16) | -0.00021(15) |
| Te5bx1 | -0.0001(7) | -0.0001(6) |
| Te5by1 | -0.0004(6) | -0.0002(7) |
| Te5bz1 | -0.00016(15) | 0.00003(15) |
Definition of the ADP Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Tensor element | Wave vector code |
|---|---|---|---|
| Sm1aU111 | Sm1a | U11 | 1 |
| Sm1aU221 | Sm1a | U22 | 1 |
| Sm1aU331 | Sm1a | U33 | 1 |
| Sm1aU121 | Sm1a | U12 | 1 |
| Sm1aU131 | Sm1a | U13 | 1 |
| Sm1aU231 | Sm1a | U23 | 1 |
| Sm1bU111 | Sm1b | U11 | 1 |
| Sm1bU221 | Sm1b | U22 | 1 |
| Sm1bU331 | Sm1b | U33 | 1 |
| Sm1bU121 | Sm1b | U12 | 1 |
| Sm1bU131 | Sm1b | U13 | 1 |
| Sm1bU231 | Sm1b | U23 | 1 |
| Sm2aU111 | Sm2a | U11 | 1 |
| Sm2aU221 | Sm2a | U22 | 1 |
| Sm2aU331 | Sm2a | U33 | 1 |
| Sm2aU121 | Sm2a | U12 | 1 |
| Sm2aU131 | Sm2a | U13 | 1 |
| Sm2aU231 | Sm2a | U23 | 1 |
| Sm2bU111 | Sm2b | U11 | 1 |
| Sm2bU221 | Sm2b | U22 | 1 |
| Sm2bU331 | Sm2b | U33 | 1 |
| Sm2bU121 | Sm2b | U12 | 1 |
| Sm2bU131 | Sm2b | U13 | 1 |
| Sm2bU231 | Sm2b | U23 | 1 |
| Te1aU111 | Te1a | U11 | 1 |
| Te1aU221 | Te1a | U22 | 1 |
| Te1aU331 | Te1a | U33 | 1 |
| Te1aU121 | Te1a | U12 | 1 |
| Te1aU131 | Te1a | U13 | 1 |
| Te1aU231 | Te1a | U23 | 1 |
| Te1bU111 | Te1b | U11 | 1 |
| Te1bU221 | Te1b | U22 | 1 |
| Te1bU331 | Te1b | U33 | 1 |
| Te1bU121 | Te1b | U12 | 1 |
| Te1bU131 | Te1b | U13 | 1 |
| Te1bU231 | Te1b | U23 | 1 |
| Te2aU111 | Te2a | U11 | 1 |
| Te2aU221 | Te2a | U22 | 1 |
| Te2aU331 | Te2a | U33 | 1 |
| Te2aU121 | Te2a | U12 | 1 |
| Te2aU131 | Te2a | U13 | 1 |
| Te2aU231 | Te2a | U23 | 1 |
| Te2bU111 | Te2b | U11 | 1 |
| Te2bU221 | Te2b | U22 | 1 |
| Te2bU331 | Te2b | U33 | 1 |
| Te2bU121 | Te2b | U12 | 1 |
| Te2bU131 | Te2b | U13 | 1 |
| Te2bU231 | Te2b | U23 | 1 |
| Te3aU111 | Te3a | U11 | 1 |
| Te3aU221 | Te3a | U22 | 1 |
| Te3aU331 | Te3a | U33 | 1 |
| Te3aU121 | Te3a | U12 | 1 |
| Te3aU131 | Te3a | U13 | 1 |
| Te3aU231 | Te3a | U23 | 1 |
| Te3bU111 | Te3b | U11 | 1 |
| Te3bU221 | Te3b | U22 | 1 |
| Te3bU331 | Te3b | U33 | 1 |
| Te3bU121 | Te3b | U12 | 1 |
| Te3bU131 | Te3b | U13 | 1 |
| Te3bU231 | Te3b | U23 | 1 |
| Te4aU111 | Te4a | U11 | 1 |
| Te4aU221 | Te4a | U22 | 1 |
| Te4aU331 | Te4a | U33 | 1 |
| Te4aU121 | Te4a | U12 | 1 |
| Te4aU131 | Te4a | U13 | 1 |
| Te4aU231 | Te4a | U23 | 1 |
| Te4bU111 | Te4b | U11 | 1 |
| Te4bU221 | Te4b | U22 | 1 |
| Te4bU331 | Te4b | U33 | 1 |
| Te4bU121 | Te4b | U12 | 1 |
| Te4bU131 | Te4b | U13 | 1 |
| Te4bU231 | Te4b | U23 | 1 |
| Te5aU111 | Te5a | U11 | 1 |
| Te5aU221 | Te5a | U22 | 1 |
| Te5aU331 | Te5a | U33 | 1 |
| Te5aU121 | Te5a | U12 | 1 |
| Te5aU131 | Te5a | U13 | 1 |
| Te5aU231 | Te5a | U23 | 1 |
| Te5bU111 | Te5b | U11 | 1 |
| Te5bU221 | Te5b | U22 | 1 |
| Te5bU331 | Te5b | U33 | 1 |
| Te5bU121 | Te5b | U12 | 1 |
| Te5bU131 | Te5b | U13 | 1 |
| Te5bU231 | Te5b | U23 | 1 |
ADP Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Sm1aU111 | -0.0008(6) | 0.0000(7) |
| Sm1aU221 | 0.0005(7) | -0.0007(7) |
| Sm1aU331 | -0.0007(9) | -0.0003(9) |
| Sm1aU121 | -0.0006(6) | -0.0001(6) |
| Sm1aU131 | -0.0007(6) | 0.0001(6) |
| Sm1aU231 | -0.0001(6) | -0.0008(6) |
| Sm1bU111 | 0.0005(7) | 0.0005(7) |
| Sm1bU221 | -0.0005(7) | -0.0009(6) |
| Sm1bU331 | -0.0002(9) | -0.0001(9) |
| Sm1bU121 | 0.0000(6) | 0.0003(6) |
| Sm1bU131 | -0.0005(6) | 0.0007(6) |
| Sm1bU231 | -0.0001(6) | 0.0006(6) |
| Sm2aU111 | 0.0009(7) | 0.0000(7) |
| Sm2aU221 | 0.0001(7) | -0.0004(7) |
| Sm2aU331 | -0.0011(9) | 0.0007(11) |
| Sm2aU121 | 0.0004(6) | 0.0001(6) |
| Sm2aU131 | 0.0001(7) | 0.0011(7) |
| Sm2aU231 | -0.0004(7) | 0.0015(7) |
| Sm2bU111 | 0.0002(8) | -0.0012(7) |
| Sm2bU221 | 0.0005(7) | -0.0002(7) |
| Sm2bU331 | -0.0007(10) | 0.0008(10) |
| Sm2bU121 | -0.0001(6) | 0.0000(6) |
| Sm2bU131 | 0.0006(7) | -0.0020(7) |
| Sm2bU231 | 0.0004(7) | -0.0013(7) |
| Te1aU111 | -0.0001(8) | 0.0000(9) |
| Te1aU221 | -0.0007(8) | -0.0009(8) |
| Te1aU331 | 0.0001(11) | 0.0007(11) |
| Te1aU121 | -0.0005(7) | 0.0006(7) |
| Te1aU131 | 0.0001(8) | 0.0006(8) |
| Te1aU231 | -0.0002(8) | 0.0007(8) |
| Te1bU111 | -0.0004(9) | -0.0003(8) |
| Te1bU221 | -0.0002(8) | 0.0005(8) |
| Te1bU331 | -0.0013(11) | -0.0009(11) |
| Te1bU121 | -0.0011(7) | -0.0004(7) |
| Te1bU131 | -0.0005(8) | -0.0010(8) |
| Te1bU231 | -0.0005(7) | -0.0004(7) |
| Te2aU111 | -0.0002(9) | -0.0009(9) |
| Te2aU221 | 0.0002(8) | -0.0003(8) |
| Te2aU331 | -0.0007(12) | -0.0017(12) |
| Te2aU121 | 0.0005(8) | -0.0005(8) |
| Te2aU131 | -0.0003(9) | -0.0016(8) |
| Te2aU231 | 0.0003(8) | 0.0001(8) |
| Te2bU111 | 0.0010(9) | -0.0004(9) |
| Te2bU221 | 0.0008(8) | 0.0000(8) |
| Te2bU331 | -0.0008(12) | -0.0011(12) |
| Te2bU121 | 0.0004(8) | -0.0002(8) |
| Te2bU131 | 0.0007(8) | 0.0013(8) |
| Te2bU231 | 0.0001(8) | -0.0002(8) |
| Te3aU111 | 0.010(3) | -0.008(3) |
| Te3aU221 | 0.008(3) | -0.006(3) |
| Te3aU331 | -0.006(2) | 0.001(2) |
| Te3aU121 | -0.001(2) | -0.0086(19) |
| Te3aU131 | 0.0033(17) | 0.0014(17) |
| Te3aU231 | -0.0027(16) | -0.0013(17) |
| Te3bU111 | 0.015(2) | 0.008(3) |
| Te3bU221 | 0.016(3) | 0.012(3) |
| Te3bU331 | -0.0025(15) | 0.0005(15) |
| Te3bU121 | -0.001(3) | -0.0118(15) |
| Te3bU131 | -0.0030(14) | -0.0022(14) |
| Te3bU231 | 0.0031(13) | 0.0010(14) |
| Te4aU111 | -0.0007(12) | 0.0002(13) |
| Te4aU221 | -0.0012(12) | 0.0002(12) |
| Te4aU331 | -0.0011(14) | -0.0022(14) |
| Te4aU121 | -0.0005(11) | -0.0013(11) |
| Te4aU131 | 0.0000(10) | -0.0007(10) |
| Te4aU231 | 0.0005(10) | -0.0018(9) |
| Te4bU111 | 0.0005(12) | 0.0001(12) |
| Te4bU221 | 0.0004(12) | 0.0000(12) |
| Te4bU331 | 0.0002(14) | 0.0020(13) |
| Te4bU121 | 0.0001(11) | 0.0002(11) |
| Te4bU131 | -0.0003(10) | 0.0000(10) |
| Te4bU231 | 0.0006(9) | 0.0003(10) |
| Te5aU111 | 0.0008(12) | -0.0014(12) |
| Te5aU221 | 0.0005(12) | -0.0002(12) |
| Te5aU331 | 0.0006(13) | 0.0008(13) |
| Te5aU121 | 0.0004(11) | 0.0014(11) |
| Te5aU131 | 0.0002(10) | -0.0002(10) |
| Te5aU231 | -0.0010(10) | 0.0013(9) |
| Te5bU111 | -0.0011(13) | -0.0011(12) |
| Te5bU221 | 0.0000(12) | 0.0003(12) |
| Te5bU331 | 0.0009(13) | -0.0006(13) |
| Te5bU121 | -0.0012(11) | -0.0005(11) |
| Te5bU131 | -0.0002(10) | -0.0003(10) |
| Te5bU231 | -0.0006(9) | 0.0001(10) |