Incommensurately modulated lanthanide coinage-metal diarsenides. II. GdCuAs2, GdAu1-δAs2 and TbAu1-δAs2 - new distortion variants of the HfCuSi2 type with irregularly stacked zigzag chains of arsenic atoms
Authors:Rutzinger, D.; Bartsch, C.; Doert, Th.; Ruck, M.
Journal:Acta Crystallographica, Section B 65 527-534 (2009)
DOI:https://doi.org/10.1107/S0108768109029565
B-IncStrDB ID: 1sLkn9AhIg6 Entry date: 2022-01-23 Last revision: 2022-01-24
I
Chemical data
Common Name: Gadulinium copper arsenide [ Help ]
Formula moiety: As2 Cu1 Gd1 [ Help ]
Structural Formula Sum: As2 Cu1 Gd1 [ Help ]
Structural Formula: As2 Cu1 Gd1 [ Help ]
Formula analytical: As2 Cu1 Gd1 [ Help ]
Formula (IUPAC): As2 Cu1 Gd1 [ Help ]
Formula weight: 370.6 Da [ Help ]
Crystallographic data and experimental details
Crystal system: monoclinic [ Help ]
Superspace group name: P21/m(α0γ)00 [ Help ]
Symmetry operations of the superspace group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x1,x2,x3,x4 |
| 2 | -x1,1/2+x2,-x3,-x4 |
| 3 | -x1,-x2,-x3,-x4 |
| 4 | x1,1/2-x2,x3,x4 |
a: 3.9041(8) Å [ Help ]
b: 3.9015(8) Å [ Help ]
c: 9.908(2) Å [ Help ]
α: 90 ° [ Help ]
β: 90.05(3) ° [ Help ]
γ: 90 ° [ Help ]
Volume: 150.92(5) Å3 [ Help ]
Z: 2 [ Help ]
Cell determination reflection Nb.: 10083 [ Help ]
θ(min) for cell determination: 3.01 ° [ Help ]
θ(max) for cell determination: 33.53 ° [ Help ]
Cell measurement temperature: 293.0(10) K [ Help ]
Modulation dimension: 1 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.04(1) | 0.00000 | 0.48(1) |
μ: 50.253 mm-1 [ Help ]
Absorption correction type: numerical [ Help ]
Absorption correction remarks: (Jana2000; Petricek, Dusek & Palatinus, 2000) [ Help ]
Minimum transmission factor: 0.128 [ Help ]
Maximum transmission factor: 0.460 [ Help ]
Refinement details
Total nb. of reflections: 2043 [ Help ]
Nb. of observed reflections: 751 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: F [ Help ]
R(all): 0.1038 [ Help ]
R(obs): 0.0392 [ Help ]
wR(obs): 0.0362 [ Help ]
wR(all): 0.0391 [ Help ]
S(all): 1.24 [ Help ]
Nb. of reflections: 2043 [ Help ]
Nb. of parameters: 77 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(F)+0.0001F2) [ Help ]
Δ/σ(max): 0.0224 [ Help ]
Δ/σ(mean): 0.0073 [ Help ]
Δρ(max): 1.64 e_Å-3 [ Help ]
Δρ(min): -1.97 e_Å-3 [ Help ]
Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]
Extinction coefficient: 0.140(10) [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom symbol | Atom site label | x | y | z | Uiso/equiv | ADP type | Coords from (d)iffraction or (c)alculated | Coords restraints or constraints | Occupancy | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Gd | Gd | 0.2476(3) | 0.25 | 0.76146(4) | 0.01281(10) | Uani | d | . | 1 | . | . |
| Cu | Cu | 0.7439(13) | 0.25 | 0.49985(18) | 0.0166(3) | Uani | d | . | 1 | . | . |
| As | As1 | 0.2543(7) | 0.25 | 0.34179(8) | 0.0134(2) | Uani | d | . | 1 | . | . |
| As | As2 | 0.7398(11) | 0.25 | 0.99949(15) | 0.0173(3) | Uani | d | . | 1 | . | . |
ADP components: (Show/hide table) [ Help ]
| Atom site label | U11 | U22 | U33 | U12 | U13 | U23 | Atom site symbol |
|---|---|---|---|---|---|---|---|
| Gd | 0.00981(17) | 0.01209(18) | 0.01652(16) | 0 | 0.0015(9) | 0 | Gd |
| Cu | 0.0137(7) | 0.0150(5) | 0.0210(6) | 0 | -0.005(2) | 0 | Cu |
| As1 | 0.0095(3) | 0.0115(3) | 0.0192(4) | 0 | -0.0026(15) | 0 | As |
| As2 | 0.0154(6) | 0.0192(5) | 0.0173(4) | 0 | -0.0014(14) | 0 | As |
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_z |
|---|---|---|
| 1 | 0.04 | 0.48 |
Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Displacement axis | Wave vector code |
|---|---|---|---|
| Gdx1 | Gd | x | 1 |
| Gdy1 | Gd | y | 1 |
| Gdz1 | Gd | z | 1 |
| Cux1 | Cu | x | 1 |
| Cuy1 | Cu | y | 1 |
| Cuz1 | Cu | z | 1 |
| As1x1 | As1 | x | 1 |
| As1y1 | As1 | y | 1 |
| As1z1 | As1 | z | 1 |
| As2x1 | As2 | x | 1 |
| As2y1 | As2 | y | 1 |
| As2z1 | As2 | z | 1 |
Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Gdx1 | 0.0075(2) | -0.0073(2) |
| Gdy1 | 0 | 0 |
| Gdz1 | -0.0007(2) | 0.0005(2) |
| Cux1 | 0.0004(5) | -0.0139(6) |
| Cuy1 | 0 | 0 |
| Cuz1 | 0.0014(6) | 0.0021(5) |
| As1x1 | -0.0054(3) | -0.0098(3) |
| As1y1 | 0 | 0 |
| As1z1 | 0.0008(4) | 0.0010(5) |
| As2x1 | 0.0261(5) | 0.0004(5) |
| As2y1 | 0 | 0 |
| As2z1 | -0.0039(5) | -0.0010(4) |
Definition of the ADP Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Tensor element | Wave vector code |
|---|---|---|---|
| GdU111 | Gd | U11 | 1 |
| GdU221 | Gd | U22 | 1 |
| GdU331 | Gd | U33 | 1 |
| GdU121 | Gd | U12 | 1 |
| GdU131 | Gd | U13 | 1 |
| GdU231 | Gd | U23 | 1 |
| CuU111 | Cu | U11 | 1 |
| CuU221 | Cu | U22 | 1 |
| CuU331 | Cu | U33 | 1 |
| CuU121 | Cu | U12 | 1 |
| CuU131 | Cu | U13 | 1 |
| CuU231 | Cu | U23 | 1 |
| As1U111 | As1 | U11 | 1 |
| As1U221 | As1 | U22 | 1 |
| As1U331 | As1 | U33 | 1 |
| As1U121 | As1 | U12 | 1 |
| As1U131 | As1 | U13 | 1 |
| As1U231 | As1 | U23 | 1 |
| As2U111 | As2 | U11 | 1 |
| As2U221 | As2 | U22 | 1 |
| As2U331 | As2 | U33 | 1 |
| As2U121 | As2 | U12 | 1 |
| As2U131 | As2 | U13 | 1 |
| As2U231 | As2 | U23 | 1 |
ADP Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| GdU111 | 0.0012(8) | -0.0010(8) |
| GdU221 | 0.0017(11) | -0.0020(10) |
| GdU331 | 0.0015(8) | 0.0019(8) |
| GdU121 | 0 | 0 |
| GdU131 | 0.0000(4) | -0.0003(3) |
| GdU231 | 0 | 0 |
| CuU111 | 0.0011(16) | 0.003(3) |
| CuU221 | 0.000(2) | -0.001(3) |
| CuU331 | -0.0122(19) | -0.004(2) |
| CuU121 | 0 | 0 |
| CuU131 | 0.0027(10) | -0.0021(9) |
| CuU231 | 0 | 0 |
| As1U111 | -0.0011(13) | 0.0000(14) |
| As1U221 | 0.0012(19) | 0.000(2) |
| As1U331 | -0.0001(16) | -0.0017(17) |
| As1U121 | 0 | 0 |
| As1U131 | -0.0013(6) | -0.0016(6) |
| As1U231 | 0 | 0 |
| As2U111 | -0.0026(16) | -0.0019(16) |
| As2U221 | -0.006(2) | 0.001(3) |
| As2U331 | 0.0002(17) | -0.0027(18) |
| As2U121 | 0 | 0 |
| As2U131 | -0.0062(9) | 0.0003(8) |
| As2U231 | 0 | 0 |
II
Chemical data
Common Name: Gadolinium gold arsenide [ Help ]
Formula moiety: As2 Au0.973 Gd1 [ Help ]
Structural Formula Sum: As2 Au0.973 Gd1 [ Help ]
Structural Formula: As2 Au0.973 Gd1 [ Help ]
Formula analytical: As2 Au0.973 Gd1 [ Help ]
Formula (IUPAC): As2 Au0.973 Gd1 [ Help ]
Formula weight: 498.7 Da [ Help ]
Crystallographic data and experimental details
Crystal system: monoclinic [ Help ]
Superspace group name: P21/m(α0γ)00 [ Help ]
Symmetry operations of the superspace group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x1,x2,x3,x4 |
| 2 | -x1,1/2+x2,-x3,-x4 |
| 3 | -x1,-x2,-x3,-x4 |
| 4 | x1,1/2-x2,x3,x4 |
a: 3.9570(8) Å [ Help ]
b: 4.060(2) Å [ Help ]
c: 10.135(2) Å [ Help ]
α: 90 ° [ Help ]
β: 90.01(3) ° [ Help ]
γ: 90 ° [ Help ]
Volume: 162.82(9) Å3 [ Help ]
Z: 2 [ Help ]
Cell determination reflection Nb.: 6594 [ Help ]
θ(min) for cell determination: 3.01 ° [ Help ]
θ(max) for cell determination: 33.53 ° [ Help ]
Cell measurement temperature: 293.0(10) K [ Help ]
Modulation dimension: 1 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.03(1) | 0.00000 | 0.48(1) |
μ: 83.840 mm-1 [ Help ]
Absorption correction type: numerical [ Help ]
Absorption correction remarks: (Jana2000; Petricek, Dusek & Palatinus, 2000) [ Help ]
Minimum transmission factor: 0.064 [ Help ]
Maximum transmission factor: 0.807 [ Help ]
Refinement details
Total nb. of reflections: 2428 [ Help ]
Nb. of observed reflections: 1634 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: F [ Help ]
R(all): 0.0678 [ Help ]
R(obs): 0.0456 [ Help ]
wR(obs): 0.0493 [ Help ]
wR(all): 0.0504 [ Help ]
S(all): 2.37 [ Help ]
Nb. of reflections: 2428 [ Help ]
Nb. of parameters: 78 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(F)+0.0001F2) [ Help ]
Δ/σ(max): 0.0423 [ Help ]
Δ/σ(mean): 0.0060 [ Help ]
Δρ(max): 3.04 e_Å-3 [ Help ]
Δρ(min): -2.62 e_Å-3 [ Help ]
Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]
Extinction coefficient: 0.19(5) [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom symbol | Atom site label | x | y | z | Uiso/equiv | ADP type | Coords from (d)iffraction or (c)alculated | Coords restraints or constraints | Occupancy | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Gd | Gd | 0.2519(4) | 0.25 | 0.76613(5) | 0.0129(3) | Uani | d | . | 1 | . | . |
| Au | Au | 0.7492(4) | 0.25 | 0.5006(3) | 0.0197(3) | Uani | d | . | 0.973(3) | . | . |
| As | As1 | 0.2590(10) | 0.25 | 0.31231(13) | 0.0137(6) | Uani | d | . | 1 | . | . |
| As | As2 | 0.7511(12) | 0.25 | 0.9981(6) | 0.0188(7) | Uani | d | . | 1 | . | . |
ADP components: (Show/hide table) [ Help ]
| Atom site label | U11 | U22 | U33 | U12 | U13 | U23 | Atom site symbol |
|---|---|---|---|---|---|---|---|
| Gd | 0.0189(7) | 0.0075(5) | 0.0122(2) | 0 | -0.0056(8) | 0 | Gd |
| Au | 0.0250(6) | 0.0154(5) | 0.0186(2) | 0 | -0.0049(8) | 0 | Au |
| As1 | 0.0165(13) | 0.0090(12) | 0.0157(5) | 0 | -0.0073(13) | 0 | As |
| As2 | 0.0248(14) | 0.0225(13) | 0.0090(6) | 0 | -0.0028(17) | 0 | As |
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_z |
|---|---|---|
| 1 | 0.03000 | 0.48000 |
Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Displacement axis | Wave vector code |
|---|---|---|---|
| Gdx1 | Gd | x | 1 |
| Gdy1 | Gd | y | 1 |
| Gdz1 | Gd | z | 1 |
| Aux1 | Au | x | 1 |
| Auy1 | Au | y | 1 |
| Auz1 | Au | z | 1 |
| As1x1 | As1 | x | 1 |
| As1y1 | As1 | y | 1 |
| As1z1 | As1 | z | 1 |
| As2x1 | As2 | x | 1 |
| As2y1 | As2 | y | 1 |
| As2z1 | As2 | z | 1 |
Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Gdx1 | -0.0128(3) | 0.0114(3) |
| Gdy1 | 0 | 0 |
| Gdz1 | 0.0004(3) | -0.0006(3) |
| Aux1 | 0.0000(3) | 0.0217(2) |
| Auy1 | 0 | 0 |
| Auz1 | 0.0005(2) | -0.0024(2) |
| As1x1 | 0.0093(5) | 0.0146(5) |
| As1y1 | 0 | 0 |
| As1z1 | 0.0002(5) | -0.0006(6) |
| As2x1 | -0.0377(7) | 0.0004(6) |
| As2y1 | 0 | 0 |
| As2z1 | 0.0032(8) | -0.0002(5) |
Definition of the ADP Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Tensor element | Wave vector code |
|---|---|---|---|
| GdU111 | Gd | U11 | 1 |
| GdU221 | Gd | U22 | 1 |
| GdU331 | Gd | U33 | 1 |
| GdU121 | Gd | U12 | 1 |
| GdU131 | Gd | U13 | 1 |
| GdU231 | Gd | U23 | 1 |
| AuU111 | Au | U11 | 1 |
| AuU221 | Au | U22 | 1 |
| AuU331 | Au | U33 | 1 |
| AuU121 | Au | U12 | 1 |
| AuU131 | Au | U13 | 1 |
| AuU231 | Au | U23 | 1 |
| As1U111 | As1 | U11 | 1 |
| As1U221 | As1 | U22 | 1 |
| As1U331 | As1 | U33 | 1 |
| As1U121 | As1 | U12 | 1 |
| As1U131 | As1 | U13 | 1 |
| As1U231 | As1 | U23 | 1 |
| As2U111 | As2 | U11 | 1 |
| As2U221 | As2 | U22 | 1 |
| As2U331 | As2 | U33 | 1 |
| As2U121 | As2 | U12 | 1 |
| As2U131 | As2 | U13 | 1 |
| As2U231 | As2 | U23 | 1 |
ADP Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| GdU111 | 0.0000(9) | -0.0009(10) |
| GdU221 | -0.0001(9) | -0.0005(10) |
| GdU331 | -0.0002(12) | 0.0007(12) |
| GdU121 | 0 | 0 |
| GdU131 | 0.0008(5) | 0.0001(5) |
| GdU231 | 0 | 0 |
| AuU111 | -0.0007(6) | -0.0004(10) |
| AuU221 | 0.0013(7) | -0.0024(10) |
| AuU331 | 0.0001(10) | -0.0006(14) |
| AuU121 | 0 | 0 |
| AuU131 | -0.0002(4) | 0.0014(6) |
| AuU231 | 0 | 0 |
| As1U111 | -0.0030(15) | 0.0003(17) |
| As1U221 | 0.0087(17) | 0.0089(19) |
| As1U331 | 0.001(2) | 0.002(3) |
| As1U121 | 0 | 0 |
| As1U131 | 0.0007(9) | -0.0012(9) |
| As1U231 | 0 | 0 |
| As2U111 | -0.002(3) | 0.0020(19) |
| As2U221 | 0.007(3) | 0.003(2) |
| As2U331 | 0.0019(19) | 0.002(3) |
| As2U121 | 0 | 0 |
| As2U131 | 0.0008(14) | -0.0013(13) |
| As2U231 | 0 | 0 |
III
Chemical data
Common Name: Terbium gold arsenide [ Help ]
Formula moiety: As2 Au0.966 Tb1 [ Help ]
Structural Formula Sum: As2 Au0.966 Tb1 [ Help ]
Structural Formula: As2 Au0.966 Tb1 [ Help ]
Formula analytical: As2 Au0.966 Tb1 [ Help ]
Formula (IUPAC): As2 Au0.966 Tb1 [ Help ]
Formula weight: 499.0 Da [ Help ]
Crystallographic data and experimental details
Crystal system: monoclinic [ Help ]
Superspace group name: P21/m(α0γ)00 [ Help ]
Symmetry operations of the superspace group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x1,x2,x3,x4 |
| 2 | -x1,1/2+x2,-x3,-x4 |
| 3 | -x1,-x2,-x3,-x4 |
| 4 | x1,1/2-x2,x3,x4 |
a: 3.933(2) Å [ Help ]
b: 4.0891(15) Å [ Help ]
c: 10.1350(14) Å [ Help ]
α: 90 ° [ Help ]
β: 90.0(3) ° [ Help ]
γ: 90 ° [ Help ]
Volume: 163.01(12) Å3 [ Help ]
Z: 2 [ Help ]
Cell determination reflection Nb.: 7354 [ Help ]
θ(min) for cell determination: 2.95 ° [ Help ]
θ(max) for cell determination: 33.42 ° [ Help ]
Cell measurement temperature: 293.0(10) K [ Help ]
Modulation dimension: 1 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.02(1) | 0.00000 | 0.46(1) |
μ: 84.78 mm-1 [ Help ]
Absorption correction type: numerical [ Help ]
Absorption correction remarks: (Jana2000; Petricek, Dusek & Palatinus, 2000) [ Help ]
Minimum transmission factor: 0.066 [ Help ]
Maximum transmission factor: 0.892 [ Help ]
Refinement details
Total nb. of reflections: 2101 [ Help ]
Nb. of observed reflections: 1092 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: F [ Help ]
R(all): 0.0879 [ Help ]
R(obs): 0.0555 [ Help ]
wR(obs): 0.0640 [ Help ]
wR(all): 0.0655 [ Help ]
S(all): 2.96 [ Help ]
Nb. of reflections: 2101 [ Help ]
Nb. of parameters: 78 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(F)+0.0001F2) [ Help ]
Δ/σ(max): 0.0336 [ Help ]
Δ/σ(mean): 0.0014 [ Help ]
Δρ(max): 3.84 e_Å-3 [ Help ]
Δρ(min): -3.65 e_Å-3 [ Help ]
Extinction method: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974) [ Help ]
Extinction coefficient: 0.26(3) [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom symbol | Atom site label | x | y | z | Uiso/equiv | ADP type | Coords from (d)iffraction or (c)alculated | Coords restraints or constraints | Occupancy | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Au | Au1 | 0.7484(10) | 0.25 | 0.50072(17) | 0.0259(3) | Uani | d | . | 0.968(4) | . | . |
| As | As1 | 0.2667(16) | 0.25 | 0.31004(18) | 0.0174(6) | Uani | d | . | 1 | . | . |
| As | As2 | 0.751(3) | 0.25 | 0.9982(4) | 0.0246(8) | Uani | d | . | 1 | . | . |
| Tb | Tb1 | 0.2494(8) | 0.25 | 0.76696(6) | 0.0179(3) | Uani | d | . | 1 | . | . |
ADP components: (Show/hide table) [ Help ]
| Atom site label | U11 | U22 | U33 | U12 | U13 | U23 | Atom site symbol |
|---|---|---|---|---|---|---|---|
| Au1 | 0.0256(6) | 0.0250(6) | 0.0271(3) | 0 | -0.001(2) | 0 | Au |
| As1 | 0.0138(13) | 0.0155(11) | 0.0229(5) | 0 | -0.0045(19) | 0 | As |
| As2 | 0.0315(18) | 0.0253(15) | 0.0170(5) | 0 | -0.002(4) | 0 | As |
| Tb1 | 0.0173(6) | 0.0167(6) | 0.0198(2) | 0 | 0.0004(19) | 0 | Tb |
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_z |
|---|---|---|
| 1 | 0.02000 | 0.46000 |
Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Displacement axis | Wave vector code |
|---|---|---|---|
| Au1x1 | Au1 | x | 1 |
| Au1y1 | Au1 | y | 1 |
| Au1z1 | Au1 | z | 1 |
| As1x1 | As1 | x | 1 |
| As1y1 | As1 | y | 1 |
| As1z1 | As1 | z | 1 |
| As2x1 | As2 | x | 1 |
| As2y1 | As2 | y | 1 |
| As2z1 | As2 | z | 1 |
| Tb1x1 | Tb1 | x | 1 |
| Tb1y1 | Tb1 | y | 1 |
| Tb1z1 | Tb1 | z | 1 |
Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Au1x1 | 0.0000(3) | 0.0121(3) |
| Au1y1 | 0 | 0 |
| Au1z1 | 0.0009(4) | -0.0014(2) |
| As1x1 | 0.0059(8) | 0.0088(8) |
| As1y1 | 0 | 0 |
| As1z1 | 0.0013(6) | 0.0017(6) |
| As2x1 | -0.0218(9) | 0.0001(8) |
| As2y1 | 0 | 0 |
| As2z1 | -0.0004(8) | 0.0002(5) |
| Tb1x1 | -0.0066(4) | 0.0061(4) |
| Tb1y1 | 0 | 0 |
| Tb1z1 | 0.0001(3) | -0.0002(3) |
Definition of the ADP Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Tensor element | Wave vector code |
|---|---|---|---|
| Au1U111 | Au1 | U11 | 1 |
| Au1U221 | Au1 | U22 | 1 |
| Au1U331 | Au1 | U33 | 1 |
| Au1U121 | Au1 | U12 | 1 |
| Au1U131 | Au1 | U13 | 1 |
| Au1U231 | Au1 | U23 | 1 |
| As1U111 | As1 | U11 | 1 |
| As1U221 | As1 | U22 | 1 |
| As1U331 | As1 | U33 | 1 |
| As1U121 | As1 | U12 | 1 |
| As1U131 | As1 | U13 | 1 |
| As1U231 | As1 | U23 | 1 |
| As2U111 | As2 | U11 | 1 |
| As2U221 | As2 | U22 | 1 |
| As2U331 | As2 | U33 | 1 |
| As2U121 | As2 | U12 | 1 |
| As2U131 | As2 | U13 | 1 |
| As2U231 | As2 | U23 | 1 |
| Tb1U111 | Tb1 | U11 | 1 |
| Tb1U221 | Tb1 | U22 | 1 |
| Tb1U331 | Tb1 | U33 | 1 |
| Tb1U121 | Tb1 | U12 | 1 |
| Tb1U131 | Tb1 | U13 | 1 |
| Tb1U231 | Tb1 | U23 | 1 |
ADP Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Au1U111 | 0.001(2) | 0.0019(17) |
| Au1U221 | 0.000(2) | -0.002(2) |
| Au1U331 | -0.0003(9) | 0.0002(15) |
| Au1U121 | 0 | 0 |
| Au1U131 | 0.0003(5) | 0.0010(6) |
| Au1U231 | 0 | 0 |
| As1U111 | 0.003(3) | 0.003(2) |
| As1U221 | 0.001(4) | 0.003(3) |
| As1U331 | -0.003(2) | -0.004(2) |
| As1U121 | 0 | 0 |
| As1U131 | -0.0008(11) | -0.0009(10) |
| As1U231 | 0 | 0 |
| As2U111 | 0.009(6) | 0.000(5) |
| As2U221 | -0.003(6) | 0.001(6) |
| As2U331 | 0.001(2) | -0.001(3) |
| As2U121 | 0 | 0 |
| As2U131 | 0.0025(12) | 0.0001(17) |
| As2U231 | 0 | 0 |
| Tb1U111 | 0.0019(18) | -0.0003(18) |
| Tb1U221 | -0.0004(19) | 0.000(2) |
| Tb1U331 | 0.0005(10) | -0.0006(11) |
| Tb1U121 | 0 | 0 |
| Tb1U131 | 0.0010(5) | -0.0003(6) |
| Tb1U231 | 0 | 0 |