B-IncStrDB ID: 2Ej2VQsbrON Entry date: 2022-01-20 Last revision: 2022-01-20
Formula moiety: As1 Pt7.285 Sr2 [ Help ]
Structural Formula Sum: As1 Pt7.285 Sr2 [ Help ]
Formula weight: 1671.3 Da [ Help ]
Crystal system: orthorhombic [ Help ]
Superspace group name: Amma(00γ)ss0 [ 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+1/2 |
4 | x1+1/2,-x2,-x3,-x4+1/2 |
5 | -x1,-x2,-x3,-x4 |
6 | x1+1/2,x2,-x3,-x4 |
7 | x1,-x2,x3,x4+1/2 |
8 | -x1+1/2,x2,x3,x4+1/2 |
9 | x1,x2+1/2,x3+1/2,x4 |
10 | -x1+1/2,-x2+1/2,x3+1/2,x4 |
11 | -x1,x2+1/2,-x3+1/2,-x4+1/2 |
12 | x1+1/2,-x2+1/2,-x3+1/2,-x4+1/2 |
13 | -x1,-x2+1/2,-x3+1/2,-x4 |
14 | x1+1/2,x2+1/2,-x3+1/2,-x4 |
15 | x1,-x2+1/2,x3+1/2,x4+1/2 |
16 | -x1+1/2,x2+1/2,x3+1/2,x4+1/2 |
a: 7.9509(4) Å [ Help ]
b: 18.1042(10) Å [ Help ]
c: 5.6972(3) Å [ Help ]
α: 90 ° [ Help ]
β: 90 ° [ Help ]
γ: 90 ° [ Help ]
Volume: 820.08(7) 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 | 0.6038(7) |
Z: 4 [ Help ]
Cell determination reflection Nb.: 3790 [ Help ]
θ(min) for cell determination: 3.75 ° [ Help ]
θ(max) for cell determination: 26.38 ° [ Help ]
Cell measurement temperature: 293 K [ Help ]
μ: 140.541 mm-1 [ Help ]
Absorption correction type: multi-scan [ Help ]
Absorption correction remarks: CrysAlisPro, Agilent Technologies, Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET) (compiled May 22 2014,16:03:01) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. [ Help ]
Minimum transmission factor: 0.27942 [ Help ]
Maximum transmission factor: 1.0 [ Help ]
Refinement remarks: Occupancy of the Pt5 position is approximated by the Crenel function [ Help ]
Total nb. of reflections: 1220 [ Help ]
Nb. of observed reflections: 781 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: F [ Help ]
R(obs): 0.0296 [ Help ]
wR(obs): 0.0350 [ Help ]
R(all): 0.0498 [ Help ]
wR(all): 0.0394 [ Help ]
S(all): 1.32 [ Help ]
S(obs): 1.48 [ Help ]
Nb. of reflections: 1220 [ Help ]
Nb. of parameters: 54 [ Help ]
Number of restraints: 0 [ Help ]
Number of constraints: 2 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(F)+0.0001F2) [ Help ]
Δ/σ(max): 0.0213 [ Help ]
Δ/σ(mean): 0.0035 [ Help ]
Δρ(max): 3.99 e_Å-3 [ Help ]
Δρ(min): -3.31 e_Å-3 [ Help ]
Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]
Extinction coefficient: 226(8) [ Help ]
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 |
---|---|---|---|---|---|---|---|---|---|---|---|---|
Pt1 | Pt | 0.25 | 0.5 | 0.33957(13) | Uani | 0.0043(2) | 4 | 1 | d | . | . | . |
Pt2 | Pt | 0 | 0.5 | 0 | Uani | 0.0049(2) | 4 | 1 | d | . | . | . |
Pt3 | Pt | 0.25 | 0.38865(3) | -0.00543(9) | Uani | 0.00493(18) | 8 | 1 | d | . | . | . |
Pt4 | Pt | 0.25 | 0.25139(3) | 0.25001(9) | Uani | 0.00686(18) | 8 | 1 | d | . | . | . |
Pt5 | Pt | 0.49984(18) | 0.29822(5) | 0.0128(5) | Uani | 0.0052(5) | 16 | 0.3212(13) | d | . | . | . |
Sr1 | Sr | 0 | 0.87900(8) | 0 | Uani | 0.0066(4) | 8 | 1 | d | . | . | . |
As1 | As | 0.25 | 0.5 | 0.7485(3) | Uani | 0.0024(5) | 4 | 1 | d | . | . | . |
ADP components: (Show/hide table) [ Help ]
Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
---|---|---|---|---|---|---|---|
Pt1 | Pt | 0.0052(3) | 0.0049(4) | 0.0028(4) | 0 | 0 | 0 |
Pt2 | Pt | 0.0007(4) | 0.0089(4) | 0.0051(4) | 0 | 0.0000(2) | 0 |
Pt3 | Pt | 0.0071(3) | 0.0020(3) | 0.0057(3) | 0 | 0 | 0.00006(19) |
Pt4 | Pt | 0.0121(3) | 0.0042(3) | 0.0044(3) | 0 | 0 | 0.0017(2) |
Pt5 | Pt | 0.0028(4) | 0.0037(5) | 0.0090(12) | 0.0001(5) | 0.0001(3) | -0.0023(9) |
Sr1 | Sr | 0.0024(6) | 0.0057(8) | 0.0117(7) | 0 | -0.0006(5) | 0 |
As1 | As | 0.0011(8) | 0.0035(10) | 0.0026(9) | 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_1 |
---|---|
1 | 1 |
Occupation crenel coefficients: (Show/hide table) [ Help ]
Atom site label | Center (x0) | Width |
---|---|---|
Pt5 | 0.9606(5) | 0.3212(13) |
Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]
Modulation code | Atom site label | Displacement axis | Wave vector code |
---|---|---|---|
Pt1x1 | Pt1 | x | 1 |
Pt1y1 | Pt1 | y | 1 |
Pt1z1 | Pt1 | z | 1 |
Pt2x1 | Pt2 | x | 1 |
Pt2y1 | Pt2 | y | 1 |
Pt2z1 | Pt2 | z | 1 |
Pt3x1 | Pt3 | x | 1 |
Pt3y1 | Pt3 | y | 1 |
Pt3z1 | Pt3 | z | 1 |
Pt4x1 | Pt4 | x | 1 |
Pt4y1 | Pt4 | y | 1 |
Pt4z1 | Pt4 | z | 1 |
Sr1x1 | Sr1 | x | 1 |
Sr1y1 | Sr1 | y | 1 |
Sr1z1 | Sr1 | z | 1 |
As1x1 | As1 | x | 1 |
As1y1 | As1 | y | 1 |
As1z1 | As1 | z | 1 |
Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]
Modulation code | Cosine coefficient | Sine coefficient |
---|---|---|
Pt1x1 | 0 | 0 |
Pt1y1 | 0 | 0 |
Pt1z1 | 0 | 0 |
Pt2x1 | 0 | 0 |
Pt2y1 | 0 | -0.00807(6) |
Pt2z1 | 0 | 0 |
Pt3x1 | -0.00002(18) | 0.01479(9) |
Pt3y1 | 0 | 0 |
Pt3z1 | 0 | 0 |
Pt4x1 | -0.02778(10) | -0.0030(2) |
Pt4y1 | 0 | 0 |
Pt4z1 | 0 | 0 |
Sr1x1 | 0.0000(4) | 0 |
Sr1y1 | 0 | 0.00158(9) |
Sr1z1 | 0.0283(3) | 0 |
As1x1 | 0 | 0 |
As1y1 | 0 | 0 |
As1z1 | 0 | 0 |
Displacive (translational) Legendre coefficients: (Show/hide table) [ Help ]
Atom site label | Displacement axis | Polynomial order | Polynomial coeff. |
---|---|---|---|
Pt5 | x | 1 | 0 |
Pt5 | y | 1 | 0.00564(11) |
Pt5 | z | 1 | 0.017(3) |
Pt5 | x | 2 | 0 |
Pt5 | y | 2 | -0.0022(4) |
Pt5 | z | 2 | 0.0154(9) |
Structural Formula Sum: As1 Pt7.285 Sr2 [ Help ]
Formula weight: 1671.3 Da [ Help ]
Crystal system: orthorhombic [ Help ]
Superspace group name: Amma(00γ)ss0 [ 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+1/2 |
4 | x1+1/2,-x2,-x3,-x4+1/2 |
5 | -x1,-x2,-x3,-x4 |
6 | x1+1/2,x2,-x3,-x4 |
7 | x1,-x2,x3,x4+1/2 |
8 | -x1+1/2,x2,x3,x4+1/2 |
9 | x1,x2+1/2,x3+1/2,x4 |
10 | -x1+1/2,-x2+1/2,x3+1/2,x4 |
11 | -x1,x2+1/2,-x3+1/2,-x4+1/2 |
12 | x1+1/2,-x2+1/2,-x3+1/2,-x4+1/2 |
13 | -x1,-x2+1/2,-x3+1/2,-x4 |
14 | x1+1/2,x2+1/2,-x3+1/2,-x4 |
15 | x1,-x2+1/2,x3+1/2,x4+1/2 |
16 | -x1+1/2,x2+1/2,x3+1/2,x4+1/2 |
a: 7.9509(4) Å [ Help ]
b: 18.1042(10) Å [ Help ]
c: 5.6972(3) Å [ Help ]
α: 90 ° [ Help ]
β: 90 ° [ Help ]
γ: 90 ° [ Help ]
Volume: 820.08(8) 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 | 0.6038(7) |
Z: 4 [ Help ]
Cell determination reflection Nb.: 3790 [ Help ]
θ(min) for cell determination: 3.75 ° [ Help ]
θ(max) for cell determination: 26.38 ° [ Help ]
Cell measurement temperature: 293 K [ Help ]
μ: 140.541 mm-1 [ Help ]
Absorption correction type: multi-scan [ Help ]
Absorption correction remarks: CrysAlisPro, Agilent Technologies, Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET) (compiled May 22 2014,16:03:01) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. [ Help ]
Minimum transmission factor: 0.27942 [ Help ]
Maximum transmission factor: 1.0 [ Help ]
Refinement remarks: Occupancy of the Pt5 position is approximated by the harmonic function, which has been constrained by ocos1 = 0 [ Help ]
Total nb. of reflections: 1220 [ Help ]
Nb. of observed reflections: 781 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: F [ Help ]
R(obs): 0.0298 [ Help ]
wR(obs): 0.0352 [ Help ]
R(all): 0.0499 [ Help ]
wR(all): 0.0395 [ Help ]
S(all): 1.32 [ Help ]
S(obs): 1.49 [ Help ]
Nb. of reflections: 1220 [ Help ]
Nb. of parameters: 54 [ Help ]
Number of restraints: 0 [ Help ]
Number of constraints: 3 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(F)+0.0001F2) [ Help ]
Δ/σ(max): 0.0424 [ Help ]
Δ/σ(mean): 0.0051 [ Help ]
Δρ(max): 4.58 e_Å-3 [ Help ]
Δρ(min): -3.29 e_Å-3 [ Help ]
Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]
Extinction coefficient: 226(8) [ Help ]
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 |
---|---|---|---|---|---|---|---|---|---|---|---|---|
Pt1 | Pt | 0.25 | 0.5 | 0.33956(13) | Uani | 0.0043(2) | 4 | 1 | d | . | . | . |
Pt2 | Pt | 0 | 0.5 | 0 | Uani | 0.0047(2) | 4 | 1 | d | . | . | . |
Pt3 | Pt | 0.25 | 0.38864(3) | -0.00543(9) | Uani | 0.00486(18) | 8 | 1 | d | . | . | . |
Pt4 | Pt | 0.25 | 0.25139(3) | 0.25001(9) | Uani | 0.00684(18) | 8 | 1 | d | . | . | . |
Pt5 | Pt | 0.4996(12) | 0.29942(7) | 0.0010(16) | Uani | 0.0054(8) | 16 | 0.3212(13) | d | . | . | . |
Sr1 | Sr | 0 | 0.87896(8) | 0 | Uani | 0.0067(4) | 8 | 1 | d | . | . | . |
As1 | As | 0.25 | 0.5 | 0.7485(3) | Uani | 0.0023(5) | 4 | 1 | d | . | . | . |
ADP components: (Show/hide table) [ Help ]
Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
---|---|---|---|---|---|---|---|
Pt1 | Pt | 0.0052(3) | 0.0050(4) | 0.0028(4) | 0 | 0 | 0 |
Pt2 | Pt | 0.0007(4) | 0.0083(4) | 0.0051(4) | 0 | 0.0000(2) | 0 |
Pt3 | Pt | 0.0071(3) | 0.0018(3) | 0.0057(3) | 0 | 0 | 0.00006(19) |
Pt4 | Pt | 0.0120(3) | 0.0042(3) | 0.0043(3) | 0 | 0 | 0.0016(2) |
Pt5 | Pt | 0.0028(4) | 0.003(2) | 0.0102(12) | 0.000(2) | 0.0000(3) | 0.0025(19) |
Sr1 | Sr | 0.0024(6) | 0.0063(8) | 0.0115(7) | 0 | -0.0006(5) | 0 |
As1 | As | 0.0011(8) | 0.0034(10) | 0.0025(9) | 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_1 |
---|---|
1 | 1 |
Table: (Show/hide table) [ Help ]
_jana_atom_site_occ_Fourier_absolute_site_label | _jana_atom_site_occ_Fourier_absolute |
---|---|
Pt5 | 0.3212(13) |
Definition of the occupation Fourier series: (Show/hide table) [ Help ]
Modulation code | Atom site label | Wave vector code |
---|---|---|
Pt5o1 | Pt5 | 1 |
Occupation Fourier coefficients: (Show/hide table) [ Help ]
Modulation code | Cosine coefficient | Sine coefficient |
---|---|---|
Pt5o1 | 0 | -0.1578(12) |
Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]
Modulation code | Atom site label | Displacement axis | Wave vector code |
---|---|---|---|
Pt1x1 | Pt1 | x | 1 |
Pt1y1 | Pt1 | y | 1 |
Pt1z1 | Pt1 | z | 1 |
Pt2x1 | Pt2 | x | 1 |
Pt2y1 | Pt2 | y | 1 |
Pt2z1 | Pt2 | z | 1 |
Pt3x1 | Pt3 | x | 1 |
Pt3y1 | Pt3 | y | 1 |
Pt3z1 | Pt3 | z | 1 |
Pt4x1 | Pt4 | x | 1 |
Pt4y1 | Pt4 | y | 1 |
Pt4z1 | Pt4 | z | 1 |
Pt5x1 | Pt5 | x | 1 |
Pt5y1 | Pt5 | y | 1 |
Pt5z1 | Pt5 | z | 1 |
Sr1x1 | Sr1 | x | 1 |
Sr1y1 | Sr1 | y | 1 |
Sr1z1 | Sr1 | z | 1 |
As1x1 | As1 | x | 1 |
As1y1 | As1 | y | 1 |
As1z1 | As1 | z | 1 |
Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]
Modulation code | Cosine coefficient | Sine coefficient |
---|---|---|
Pt1x1 | 0 | 0 |
Pt1y1 | 0 | 0 |
Pt1z1 | 0 | 0 |
Pt2x1 | 0 | 0 |
Pt2y1 | 0 | -0.00808(6) |
Pt2z1 | 0 | 0 |
Pt3x1 | -0.00002(19) | 0.01479(9) |
Pt3y1 | 0 | 0 |
Pt3z1 | 0 | 0 |
Pt4x1 | -0.02778(10) | -0.0030(2) |
Pt4y1 | 0 | 0 |
Pt4z1 | 0 | 0 |
Pt5x1 | 0 | 0 |
Pt5y1 | -0.0048(14) | 0.00468(10) |
Pt5z1 | 0.0274(3) | -0.004(8) |
Sr1x1 | 0.0000(4) | 0 |
Sr1y1 | 0 | 0.00156(9) |
Sr1z1 | 0.0284(3) | 0 |
As1x1 | 0 | 0 |
As1y1 | 0 | 0 |
As1z1 | 0 | 0 |
Structural Formula Sum: As1 Pt7.285 Sr2 [ Help ]
Formula weight: 1671.3 Da [ Help ]
Crystal system: orthorhombic [ Help ]
Superspace group name: Amma(00γ)ss0 [ 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+1/2 |
4 | x1+1/2,-x2,-x3,-x4+1/2 |
5 | -x1,-x2,-x3,-x4 |
6 | x1+1/2,x2,-x3,-x4 |
7 | x1,-x2,x3,x4+1/2 |
8 | -x1+1/2,x2,x3,x4+1/2 |
9 | x1,x2+1/2,x3+1/2,x4 |
10 | -x1+1/2,-x2+1/2,x3+1/2,x4 |
11 | -x1,x2+1/2,-x3+1/2,-x4+1/2 |
12 | x1+1/2,-x2+1/2,-x3+1/2,-x4+1/2 |
13 | -x1,-x2+1/2,-x3+1/2,-x4 |
14 | x1+1/2,x2+1/2,-x3+1/2,-x4 |
15 | x1,-x2+1/2,x3+1/2,x4+1/2 |
16 | -x1+1/2,x2+1/2,x3+1/2,x4+1/2 |
a: 7.9509(4) Å [ Help ]
b: 18.1042(10) Å [ Help ]
c: 5.6972(3) Å [ Help ]
α: 90 ° [ Help ]
β: 90 ° [ Help ]
γ: 90 ° [ Help ]
Volume: 820.08(8) 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 | 0.6038(7) |
Z: 4 [ Help ]
Cell determination reflection Nb.: 3790 [ Help ]
θ(min) for cell determination: 3.75 ° [ Help ]
θ(max) for cell determination: 26.38 ° [ Help ]
Cell measurement temperature: 293 K [ Help ]
μ: 140.541 mm-1 [ Help ]
Absorption correction type: multi-scan [ Help ]
Absorption correction remarks: CrysAlisPro, Agilent Technologies, Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET) (compiled May 22 2014,16:03:01) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. [ Help ]
Minimum transmission factor: 0.27942 [ Help ]
Maximum transmission factor: 1.0 [ Help ]
Refinement remarks: Occupancy of the Pt5 position is approximated by the harmonic function without any constrains [ Help ]
Total nb. of reflections: 1220 [ Help ]
Nb. of observed reflections: 781 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: F [ Help ]
R(obs): 0.0297 [ Help ]
wR(obs): 0.0351 [ Help ]
R(all): 0.0498 [ Help ]
wR(all): 0.0394 [ Help ]
S(all): 1.32 [ Help ]
S(obs): 1.49 [ Help ]
Nb. of reflections: 1220 [ Help ]
Nb. of parameters: 55 [ Help ]
Number of restraints: 0 [ Help ]
Number of constraints: 2 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(F)+0.0001F2) [ Help ]
Δ/σ(max): 0.0434 [ Help ]
Δ/σ(mean): 0.0111 [ Help ]
Δρ(max): 4.57 e_Å-3 [ Help ]
Δρ(min): -3.30 e_Å-3 [ Help ]
Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]
Extinction coefficient: 226(8) [ Help ]
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 |
---|---|---|---|---|---|---|---|---|---|---|---|---|
Pt1 | Pt | 0.25 | 0.5 | 0.33956(13) | Uani | 0.0043(2) | 4 | 1 | d | . | . | . |
Pt2 | Pt | 0 | 0.5 | 0 | Uani | 0.0048(2) | 4 | 1 | d | . | . | . |
Pt3 | Pt | 0.25 | 0.38864(3) | -0.00543(9) | Uani | 0.00488(18) | 8 | 1 | d | . | . | . |
Pt4 | Pt | 0.25 | 0.25139(3) | 0.25001(9) | Uani | 0.00685(18) | 8 | 1 | d | . | . | . |
Pt5 | Pt | 0.4998(2) | 0.3003(7) | 0.012(5) | Uani | 0.0071(10) | 16 | 0.3213(13) | d | . | . | . |
Sr1 | Sr | 0 | 0.87896(8) | 0 | Uani | 0.0067(4) | 8 | 1 | d | . | . | . |
As1 | As | 0.25 | 0.5 | 0.7485(3) | Uani | 0.0024(5) | 4 | 1 | d | . | . | . |
ADP components: (Show/hide table) [ Help ]
Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
---|---|---|---|---|---|---|---|
Pt1 | Pt | 0.0052(3) | 0.0050(4) | 0.0028(4) | 0 | 0 | 0 |
Pt2 | Pt | 0.0007(4) | 0.0083(4) | 0.0052(4) | 0 | 0.0000(2) | 0 |
Pt3 | Pt | 0.0071(3) | 0.0018(3) | 0.0057(3) | 0 | 0 | 0.00006(19) |
Pt4 | Pt | 0.0120(3) | 0.0042(3) | 0.0043(3) | 0 | 0 | 0.0016(2) |
Pt5 | Pt | 0.0028(4) | 0.0069(6) | 0.012(3) | 0.0002(5) | 0.0001(3) | -0.0012(8) |
Sr1 | Sr | 0.0024(6) | 0.0063(8) | 0.0115(7) | 0 | -0.0006(5) | 0 |
As1 | As | 0.0011(8) | 0.0034(10) | 0.0026(9) | 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_1 |
---|---|
1 | 1 |
Table: (Show/hide table) [ Help ]
_jana_atom_site_occ_Fourier_absolute_site_label | _jana_atom_site_occ_Fourier_absolute |
---|---|
Pt5 | 0.3213(13) |
Definition of the occupation Fourier series: (Show/hide table) [ Help ]
Modulation code | Atom site label | Wave vector code |
---|---|---|
Pt5o1 | Pt5 | 1 |
Occupation Fourier coefficients: (Show/hide table) [ Help ]
Modulation code | Cosine coefficient | Sine coefficient |
---|---|---|
Pt5o1 | 0.48(14) | -0.136(8) |
Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]
Modulation code | Atom site label | Displacement axis | Wave vector code |
---|---|---|---|
Pt1x1 | Pt1 | x | 1 |
Pt1y1 | Pt1 | y | 1 |
Pt1z1 | Pt1 | z | 1 |
Pt2x1 | Pt2 | x | 1 |
Pt2y1 | Pt2 | y | 1 |
Pt2z1 | Pt2 | z | 1 |
Pt3x1 | Pt3 | x | 1 |
Pt3y1 | Pt3 | y | 1 |
Pt3z1 | Pt3 | z | 1 |
Pt4x1 | Pt4 | x | 1 |
Pt4y1 | Pt4 | y | 1 |
Pt4z1 | Pt4 | z | 1 |
Pt5x1 | Pt5 | x | 1 |
Pt5y1 | Pt5 | y | 1 |
Pt5z1 | Pt5 | z | 1 |
Sr1x1 | Sr1 | x | 1 |
Sr1y1 | Sr1 | y | 1 |
Sr1z1 | Sr1 | z | 1 |
As1x1 | As1 | x | 1 |
As1y1 | As1 | y | 1 |
As1z1 | As1 | z | 1 |
Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]
Modulation code | Cosine coefficient | Sine coefficient |
---|---|---|
Pt1x1 | 0 | 0 |
Pt1y1 | 0 | 0 |
Pt1z1 | 0 | 0 |
Pt2x1 | 0 | 0 |
Pt2y1 | 0 | -0.00808(6) |
Pt2z1 | 0 | 0 |
Pt3x1 | -0.00002(18) | 0.01478(9) |
Pt3y1 | 0 | 0 |
Pt3z1 | 0 | 0 |
Pt4x1 | -0.02778(10) | -0.0030(2) |
Pt4y1 | 0 | 0 |
Pt4z1 | 0 | 0 |
Pt5x1 | 0 | 0 |
Pt5y1 | -0.0013(9) | 0.0052(3) |
Pt5z1 | 0.010(7) | 0.0003(15) |
Sr1x1 | 0.0000(4) | 0 |
Sr1y1 | 0 | 0.00156(9) |
Sr1z1 | 0.0284(3) | 0 |
As1x1 | 0 | 0 |
As1y1 | 0 | 0 |
As1z1 | 0 | 0 |