Structural transformation of Sb-based high-speed phase-change material
Authors:Matsunaga, Toshiyuki; Kojima, Rie; Yamada, Noboru; Kubota, Yoshiki; Kifune, Kouichi
Journal:Acta Crystallographica, Section B 68 559-570 (2012)
DOI:https://doi.org/10.1107/S0108768112039961
B-IncStrDB ID: 6732EXfQbW Entry date: 2012-11-21 Last revision: 2021-12-12
I
Chemical data
Structural Formula Sum: Ag0.034 In0.037 Sb0.764 Te0.165 [ Help ]
Formula weight: 122 Da [ Help ]
Crystallographic data and experimental details
Crystal system: trigonal [ Help ]
Superspace group name: R-3m(00γ)00 [ Help ]
Symmetry operations of the superspace group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x1,x2,x3,x4 |
| 2 | -x2,x1-x2,x3,x4 |
| 3 | -x1+x2,-x1,x3,x4 |
| 4 | x2,x1,-x3,-x4 |
| 5 | x1-x2,-x2,-x3,-x4 |
| 6 | -x1,-x1+x2,-x3,-x4 |
| 7 | -x1,-x2,-x3,-x4 |
| 8 | x2,-x1+x2,-x3,-x4 |
| 9 | x1-x2,x1,-x3,-x4 |
| 10 | -x2,-x1,x3,x4 |
| 11 | -x1+x2,x2,x3,x4 |
| 12 | x1,x1-x2,x3,x4 |
| 13 | x1+2/3,x2+1/3,x3+1/3,x4 |
| 14 | -x2+2/3,x1-x2+1/3,x3+1/3,x4 |
| 15 | -x1+x2+2/3,-x1+1/3,x3+1/3,x4 |
| 16 | x2+2/3,x1+1/3,-x3+1/3,-x4 |
| 17 | x1-x2+2/3,-x2+1/3,-x3+1/3,-x4 |
| 18 | -x1+2/3,-x1+x2+1/3,-x3+1/3,-x4 |
| 19 | -x1+2/3,-x2+1/3,-x3+1/3,-x4 |
| 20 | x2+2/3,-x1+x2+1/3,-x3+1/3,-x4 |
| 21 | x1-x2+2/3,x1+1/3,-x3+1/3,-x4 |
| 22 | -x2+2/3,-x1+1/3,x3+1/3,x4 |
| 23 | -x1+x2+2/3,x2+1/3,x3+1/3,x4 |
| 24 | x1+2/3,x1-x2+1/3,x3+1/3,x4 |
| 25 | x1+1/3,x2+2/3,x3+2/3,x4 |
| 26 | -x2+1/3,x1-x2+2/3,x3+2/3,x4 |
| 27 | -x1+x2+1/3,-x1+2/3,x3+2/3,x4 |
| 28 | x2+1/3,x1+2/3,-x3+2/3,-x4 |
| 29 | x1-x2+1/3,-x2+2/3,-x3+2/3,-x4 |
| 30 | -x1+1/3,-x1+x2+2/3,-x3+2/3,-x4 |
| 31 | -x1+1/3,-x2+2/3,-x3+2/3,-x4 |
| 32 | x2+1/3,-x1+x2+2/3,-x3+2/3,-x4 |
| 33 | x1-x2+1/3,x1+2/3,-x3+2/3,-x4 |
| 34 | -x2+1/3,-x1+2/3,x3+2/3,x4 |
| 35 | -x1+x2+1/3,x2+2/3,x3+2/3,x4 |
| 36 | x1+1/3,x1-x2+2/3,x3+2/3,x4 |
a: 4.3037(5) Å [ Help ]
b: 4.3037(5) Å [ Help ]
c: 5.6452(6) Å [ Help ]
α: 90 ° [ Help ]
β: 90 ° [ Help ]
γ: 120 ° [ Help ]
Volume: 90.553(17) Å3 [ Help ]
Z: 3 [ Help ]
Cell measurement temperature: 545 K [ Help ]
Modulation dimension: 1 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.000000 | 0.000000 | 1.500000 |
μ: 6.297 mm-1 [ Help ]
Refinement details
R(all): 0.0133 [ Help ]
R(obs): 0.0133 [ Help ]
wR(all): 0.0198 [ Help ]
wR(obs): 0.0198 [ Help ]
S(all): 0.98 [ Help ]
Nb. of parameters: 56 [ Help ]
Number of constraints: 12 [ Help ]
Weighting scheme: sigma [ Help ]
Δ/σ(max): 7.0613 [ Help ]
Δ/σ(mean): 2.3984 [ Help ]
Δρ(max): 5.31 e_Å-3 [ Help ]
Δρ(min): -7.79 e_Å-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 | Symmetry multiplicity | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Sb | Sb1 | 0 | 0 | 0 | 0.0296(6) | Uani | d | ? | 0.764 | 3 | ? | ? |
| Te | Te1 | 0 | 0 | 0 | 0.0296(5) | Uani | d | ? | 0.165 | 3 | ? | ? |
| Ag | Ag1 | 0 | 0 | 0 | 0.0296(5) | Uani | d | ? | 0.034 | 3 | ? | ? |
| In | In1 | 0 | 0 | 0 | 0.0296(5) | Uani | d | ? | 0.037 | 3 | ? | ? |
ADP components: (Show/hide table) [ Help ]
| Atom site label | U11 | U22 | U33 | U12 | U13 | U23 | Atom site symbol |
|---|---|---|---|---|---|---|---|
| Sb1 | 0.0229(5) | 0.0229(5) | 0.0431(14) | 0.0114(2) | 0 | 0 | Sb |
| Te1 | 0.0229(5) | 0.022892 | 0.0431(14) | 0.011446 | 0 | 0 | Te |
| Ag1 | 0.0229(5) | 0.022892 | 0.0431(14) | 0.011446 | 0 | 0 | Ag |
| In1 | 0.0229(5) | 0.022892 | 0.0431(14) | 0.011446 | 0 | 0 | In |
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 |
| 2 | 2 |
Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Displacement axis | Wave vector code |
|---|---|---|---|
| Sb1x1 | Sb1 | x | 1 |
| Sb1y1 | Sb1 | y | 1 |
| Sb1z1 | Sb1 | z | 1 |
| Sb1x2 | Sb1 | x | 2 |
| Sb1y2 | Sb1 | y | 2 |
| Sb1z2 | Sb1 | z | 2 |
| Te1x1 | Te1 | x | 1 |
| Te1y1 | Te1 | y | 1 |
| Te1z1 | Te1 | z | 1 |
| Te1x2 | Te1 | x | 2 |
| Te1y2 | Te1 | y | 2 |
| Te1z2 | Te1 | z | 2 |
| Ag1x1 | Ag1 | x | 1 |
| Ag1y1 | Ag1 | y | 1 |
| Ag1z1 | Ag1 | z | 1 |
| Ag1x2 | Ag1 | x | 2 |
| Ag1y2 | Ag1 | y | 2 |
| Ag1z2 | Ag1 | z | 2 |
| In1x1 | In1 | x | 1 |
| In1y1 | In1 | y | 1 |
| In1z1 | In1 | z | 1 |
| In1x2 | In1 | x | 2 |
| In1y2 | In1 | y | 2 |
| In1z2 | In1 | z | 2 |
Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Sb1x1 | 0 | 0 |
| Sb1y1 | 0 | 0 |
| Sb1z1 | 0 | 0 |
| Sb1x2 | 0 | 0 |
| Sb1y2 | 0 | 0 |
| Sb1z2 | 0 | 0 |
| Te1x1 | 0 | 0 |
| Te1y1 | 0 | 0 |
| Te1z1 | 0 | 0 |
| Te1x2 | 0 | 0 |
| Te1y2 | 0 | 0 |
| Te1z2 | 0 | 0 |
| Ag1x1 | 0 | 0 |
| Ag1y1 | 0 | 0 |
| Ag1z1 | 0 | 0 |
| Ag1x2 | 0 | 0 |
| Ag1y2 | 0 | 0 |
| Ag1z2 | 0 | 0 |
| In1x1 | 0 | 0 |
| In1y1 | 0 | 0 |
| In1z1 | 0 | 0 |
| In1x2 | 0 | 0 |
| In1y2 | 0 | 0 |
| In1z2 | 0 | 0 |
Displacive sawtooth coefficients: (Show/hide table) [ Help ]
| Atom site label | Ax | Ay | Az | Center (x0) | Width |
|---|---|---|---|---|---|
| Sb1 | 0.001 | 0.001 | -0.0563(8) | 0 | 1 |
| Te1 | 0.001 | 0.001 | -0.0563(8) | 0 | 1 |
| Ag1 | 0.001 | 0.001 | -0.0563(8) | 0 | 1 |
| In1 | 0.001 | 0.001 | -0.0563(8) | 0 | 1 |
II
Chemical data
Structural Formula Sum: Sb0.89 Te0.11 [ Help ]
Formula weight: 122.4 Da [ Help ]
Crystallographic data and experimental details
Crystal system: trigonal [ Help ]
Superspace group name: R-3m(00γ)00 [ Help ]
Symmetry operations of the superspace group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x1,x2,x3,x4 |
| 2 | -x2,x1-x2,x3,x4 |
| 3 | -x1+x2,-x1,x3,x4 |
| 4 | x2,x1,-x3,-x4 |
| 5 | x1-x2,-x2,-x3,-x4 |
| 6 | -x1,-x1+x2,-x3,-x4 |
| 7 | -x1,-x2,-x3,-x4 |
| 8 | x2,-x1+x2,-x3,-x4 |
| 9 | x1-x2,x1,-x3,-x4 |
| 10 | -x2,-x1,x3,x4 |
| 11 | -x1+x2,x2,x3,x4 |
| 12 | x1,x1-x2,x3,x4 |
| 13 | x1+2/3,x2+1/3,x3+1/3,x4 |
| 14 | -x2+2/3,x1-x2+1/3,x3+1/3,x4 |
| 15 | -x1+x2+2/3,-x1+1/3,x3+1/3,x4 |
| 16 | x2+2/3,x1+1/3,-x3+1/3,-x4 |
| 17 | x1-x2+2/3,-x2+1/3,-x3+1/3,-x4 |
| 18 | -x1+2/3,-x1+x2+1/3,-x3+1/3,-x4 |
| 19 | -x1+2/3,-x2+1/3,-x3+1/3,-x4 |
| 20 | x2+2/3,-x1+x2+1/3,-x3+1/3,-x4 |
| 21 | x1-x2+2/3,x1+1/3,-x3+1/3,-x4 |
| 22 | -x2+2/3,-x1+1/3,x3+1/3,x4 |
| 23 | -x1+x2+2/3,x2+1/3,x3+1/3,x4 |
| 24 | x1+2/3,x1-x2+1/3,x3+1/3,x4 |
| 25 | x1+1/3,x2+2/3,x3+2/3,x4 |
| 26 | -x2+1/3,x1-x2+2/3,x3+2/3,x4 |
| 27 | -x1+x2+1/3,-x1+2/3,x3+2/3,x4 |
| 28 | x2+1/3,x1+2/3,-x3+2/3,-x4 |
| 29 | x1-x2+1/3,-x2+2/3,-x3+2/3,-x4 |
| 30 | -x1+1/3,-x1+x2+2/3,-x3+2/3,-x4 |
| 31 | -x1+1/3,-x2+2/3,-x3+2/3,-x4 |
| 32 | x2+1/3,-x1+x2+2/3,-x3+2/3,-x4 |
| 33 | x1-x2+1/3,x1+2/3,-x3+2/3,-x4 |
| 34 | -x2+1/3,-x1+2/3,x3+2/3,x4 |
| 35 | -x1+x2+1/3,x2+2/3,x3+2/3,x4 |
| 36 | x1+1/3,x1-x2+2/3,x3+2/3,x4 |
a: 4.29686(13) Å [ Help ]
b: 4.29686(13) Å [ Help ]
c: 5.67590(19) Å [ Help ]
α: 90 ° [ Help ]
β: 90 ° [ Help ]
γ: 120 ° [ Help ]
Volume: 90.754(5) Å3 [ Help ]
Z: 3 [ Help ]
Cell measurement temperature: 293 K [ Help ]
Modulation dimension: 1 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.000000 | 0.000000 | 1.551587 |
μ: 4.894 mm-1 [ Help ]
Refinement details
R(all): 0.0162 [ Help ]
R(obs): 0.0162 [ Help ]
wR(all): 0.0159 [ Help ]
wR(obs): 0.0159 [ Help ]
S(all): 1.00 [ Help ]
Nb. of parameters: 68 [ Help ]
Number of constraints: 4 [ Help ]
Weighting scheme: sigma [ Help ]
Δ/σ(max): 5.1125 [ Help ]
Δ/σ(mean): 0.6457 [ Help ]
Δρ(max): 50.38 e_Å-3 [ Help ]
Δρ(min): -84.53 e_Å-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 | Symmetry multiplicity | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Sb | Sb1 | 0 | 0 | 0 | 0.0116(3) | Uani | d | ? | 0.887 | 3 | ? | ? |
| Te | Te1 | 0 | 0 | 0 | 0.0116(3) | Uani | d | ? | 0.113 | 3 | ? | ? |
ADP components: (Show/hide table) [ Help ]
| Atom site label | U11 | U22 | U33 | U12 | U13 | U23 | Atom site symbol |
|---|---|---|---|---|---|---|---|
| Sb1 | 0.0123(2) | 0.0123(2) | 0.0101(7) | 0.00614(12) | 0 | 0 | Sb |
| Te1 | 0.0123(2) | 0.012285 | 0.0101(7) | 0.006143 | 0 | 0 | Te |
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 |
| 2 | 2 |
| 3 | 3 |
| 4 | 4 |
Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Displacement axis | Wave vector code |
|---|---|---|---|
| Sb1x1 | Sb1 | x | 1 |
| Sb1y1 | Sb1 | y | 1 |
| Sb1z1 | Sb1 | z | 1 |
| Sb1x2 | Sb1 | x | 2 |
| Sb1y2 | Sb1 | y | 2 |
| Sb1z2 | Sb1 | z | 2 |
| Sb1x3 | Sb1 | x | 3 |
| Sb1y3 | Sb1 | y | 3 |
| Sb1z3 | Sb1 | z | 3 |
| Sb1x4 | Sb1 | x | 4 |
| Sb1y4 | Sb1 | y | 4 |
| Sb1z4 | Sb1 | z | 4 |
| Te1x1 | Te1 | x | 1 |
| Te1y1 | Te1 | y | 1 |
| Te1z1 | Te1 | z | 1 |
Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Sb1x1 | 0 | 0 |
| Sb1y1 | 0 | 0 |
| Sb1z1 | 0 | -0.0394(4) |
| Sb1x2 | 0 | 0 |
| Sb1y2 | 0 | 0 |
| Sb1z2 | 0 | 0.0031(11) |
| Sb1x3 | 0 | 0 |
| Sb1y3 | 0 | 0 |
| Sb1z3 | 0 | 0 |
| Sb1x4 | 0 | 0 |
| Sb1y4 | 0 | 0 |
| Sb1z4 | 0 | 0 |
| Te1x1 | 0 | 0 |
| Te1y1 | 0 | 0 |
| Te1z1 | 0 | -0.272(13) |
Occupation crenel coefficients: (Show/hide table) [ Help ]
| Atom site label | Center (x0) | Width |
|---|---|---|
| Sb1 | 0 | 0.887 |
| Te1 | 0.5 | 0.113 |
III
Chemical data
Structural Formula Sum: Ag1 In1 Te2 [ Help ]
Formula weight: 477.9 Da [ Help ]
Crystallographic data and experimental details
Crystal system: tetragonal [ Help ]
Space group name (H-M): I -4 2 d [ Help ]
Space group name (Hall): I -4;2bw [ Help ]
Symmetry operations of the space group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x,y,z |
| 2 | -x,-y,z |
| 3 | y,-x,-z |
| 4 | -y,x,-z |
| 5 | -x,y+1/2,-z+1/4 |
| 6 | x,-y+1/2,-z+1/4 |
| 7 | -y,-x+1/2,z+1/4 |
| 8 | y,x+1/2,z+1/4 |
| 9 | x+1/2,y+1/2,z+1/2 |
| 10 | -x+1/2,-y+1/2,z+1/2 |
| 11 | y+1/2,-x+1/2,-z+1/2 |
| 12 | -y+1/2,x+1/2,-z+1/2 |
| 13 | -x+1/2,y,-z+3/4 |
| 14 | x+1/2,-y,-z+3/4 |
| 15 | -y+1/2,-x,z+3/4 |
| 16 | y+1/2,x,z+3/4 |
a: 6.4275(3) Å [ Help ]
b: 6.4275(3) Å [ Help ]
c: 12.6089(9) Å [ Help ]
α: 90 ° [ Help ]
β: 90 ° [ Help ]
γ: 90 ° [ Help ]
Volume: 520.91(5) Å3 [ Help ]
Z: 4 [ Help ]
Cell measurement temperature: 293 K [ Help ]
μ: 13.608 mm-1 [ Help ]
Refinement details
R(all): 0.0162 [ Help ]
R(obs): 0.0162 [ Help ]
wR(all): 0.0159 [ Help ]
wR(obs): 0.0159 [ Help ]
S(all): 1.00 [ Help ]
Nb. of parameters: 68 [ Help ]
Number of constraints: 4 [ Help ]
Weighting scheme: sigma [ Help ]
Δ/σ(max): 5.1125 [ Help ]
Δ/σ(mean): 0.6457 [ Help ]
Δρ(max): 50.38 e_Å-3 [ Help ]
Δρ(min): -84.53 e_Å-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 | Symmetry multiplicity | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Ag | Ag1 | 0 | 0 | 0.5 | 0.0289(13) | Uiso | d | ? | 1 | 4 | ? | ? |
| In | In1 | 0 | 0 | 0 | 0.0289(13) | Uiso | d | ? | 1 | 4 | ? | ? |
| Te | Te2 | 0.252(11) | 0.25 | 0.125 | 0.0289(13) | Uiso | d | ? | 1 | 8 | ? | ? |
IV
Chemical data
Structural Formula Sum: Sb0.87 Te0.13 [ Help ]
Formula weight: 122.5 Da [ Help ]
Crystallographic data and experimental details
Crystal system: trigonal [ Help ]
Superspace group name: R-3m(00γ)00 [ Help ]
Symmetry operations of the superspace group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x1,x2,x3,x4 |
| 2 | -x2,x1-x2,x3,x4 |
| 3 | -x2,-x1,x3,x4 |
| 4 | -x1+x2,-x1,x3,x4 |
| 5 | x1,x1-x2,x3,x4 |
| 6 | -x1+x2,x2,x3,x4 |
| 7 | -x1,-x2,-x3,-x4 |
| 8 | x2,-x1+x2,-x3,-x4 |
| 9 | x2,x1,-x3,-x4 |
| 10 | x1-x2,x1,-x3,-x4 |
| 11 | -x1,-x1+x2,-x3,-x4 |
| 12 | x1-x2,-x2,-x3,-x4 |
| 13 | 2/3+x1,1/3+x2,1/3+x3,x4 |
| 14 | 2/3-x2,1/3+x1-x2,1/3+x3,x4 |
| 15 | 2/3-x2,1/3-x1,1/3+x3,x4 |
| 16 | 2/3-x1+x2,1/3-x1,1/3+x3,x4 |
| 17 | 2/3+x1,1/3+x1-x2,1/3+x3,x4 |
| 18 | 2/3-x1+x2,1/3+x2,1/3+x3,x4 |
| 19 | 2/3-x1,1/3-x2,1/3-x3,-x4 |
| 20 | 2/3+x2,1/3-x1+x2,1/3-x3,-x4 |
| 21 | 2/3+x2,1/3+x1,1/3-x3,-x4 |
| 22 | 2/3+x1-x2,1/3+x1,1/3-x3,-x4 |
| 23 | 2/3-x1,1/3-x1+x2,1/3-x3,-x4 |
| 24 | 2/3+x1-x2,1/3-x2,1/3-x3,-x4 |
| 25 | 1/3+x1,2/3+x2,2/3+x3,x4 |
| 26 | 1/3-x2,2/3+x1-x2,2/3+x3,x4 |
| 27 | 1/3-x2,2/3-x1,2/3+x3,x4 |
| 28 | 1/3-x1+x2,2/3-x1,2/3+x3,x4 |
| 29 | 1/3+x1,2/3+x1-x2,2/3+x3,x4 |
| 30 | 1/3-x1+x2,2/3+x2,2/3+x3,x4 |
| 31 | 1/3-x1,2/3-x2,2/3-x3,-x4 |
| 32 | 1/3+x2,2/3-x1+x2,2/3-x3,-x4 |
| 33 | 1/3+x2,2/3+x1,2/3-x3,-x4 |
| 34 | 1/3+x1-x2,2/3+x1,2/3-x3,-x4 |
| 35 | 1/3-x1,2/3-x1+x2,2/3-x3,-x4 |
| 36 | 1/3+x1-x2,2/3-x2,2/3-x3,-x4 |
a: 4.3181 Å [ Help ]
b: 4.3181 Å [ Help ]
c: 5.7267 Å [ Help ]
α: 90 ° [ Help ]
β: 90 ° [ Help ]
γ: 120 ° [ Help ]
Volume: 92.47212 Å3 [ Help ]
Z: 3 [ Help ]
Cell measurement temperature: 773 K [ Help ]
Modulation dimension: 1 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.00000 | 0.00000 | 1.56522 |
μ: 4.741 mm-1 [ Help ]
Absorption correction remarks: (Jana2000; Petricek, Dusek & Palatinus, 2000) [ Help ]
Refinement details
R(all): 0.0301 [ Help ]
R(obs): 0.0293 [ Help ]
wR(obs): 0.0176 [ Help ]
wR(all): 0.0178 [ Help ]
Nb. of parameters: 59 [ Help ]
Weighting scheme: sigma [ Help ]
Δ/σ(max): 0.6283 [ Help ]
Δ/σ(mean): 0.0389 [ Help ]
Extinction method: none [ 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 | Symmetry multiplicity | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Sb | Sb1 | 0 | 0 | 0 | 0.03832(14) | Uani | d | ? | 0.870 | 3 | ? | ? |
| Te | Te1 | 0 | 0 | 0 | 0.03832(12) | Uani | d | ? | 0.130 | 3 | ? | ? |
ADP components: (Show/hide table) [ Help ]
| Atom site label | U11 | U22 | U33 | U12 | U13 | U23 | Atom site symbol |
|---|---|---|---|---|---|---|---|
| Sb1 | 0.03681(14) | 0.03681(14) | 0.0413(3) | 0.01841(7) | 0 | 0 | Sb |
| Te1 | 0.03681(14) | 0.03681 | 0.0413(3) | 0.018405 | 0 | 0 | Te |
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 | 0.00000 | 1.56522 |
| 2 | 0.00000 | 3.13043 |
| 3 | 0.00000 | 4.69565 |
Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Displacement axis | Wave vector code |
|---|---|---|---|
| Sb1x1 | Sb1 | x | 1 |
| Sb1y1 | Sb1 | y | 1 |
| Sb1z1 | Sb1 | z | 1 |
| Sb1x2 | Sb1 | x | 2 |
| Sb1y2 | Sb1 | y | 2 |
| Sb1z2 | Sb1 | z | 2 |
| Sb1x3 | Sb1 | x | 3 |
| Sb1y3 | Sb1 | y | 3 |
| Sb1z3 | Sb1 | z | 3 |
| Te1x1 | Te1 | x | 1 |
| Te1y1 | Te1 | y | 1 |
| Te1z1 | Te1 | z | 1 |
Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Sb1x1 | 0 | 0 |
| Sb1y1 | 0 | 0 |
| Sb1z1 | 0 | -0.03059(15) |
| Sb1x2 | 0 | 0 |
| Sb1y2 | 0 | 0 |
| Sb1z2 | 0 | 0.0105(3) |
| Sb1x3 | 0 | 0 |
| Sb1y3 | 0 | 0 |
| Sb1z3 | 0 | 0 |
| Te1x1 | 0 | 0 |
| Te1y1 | 0 | 0 |
| Te1z1 | 0 | -0.285(3) |
Occupation crenel coefficients: (Show/hide table) [ Help ]
| Atom site label | Center (x0) | Width |
|---|---|---|
| Sb1 | 0 | 0.8696 |
| Te1 | 0.5 | 0.1304 |
V
Chemical data
Structural Formula Sum: Sb2 O3 [ Help ]
Formula weight: 291.5 Da [ Help ]
Crystallographic data and experimental details
Crystal system: cubic [ Help ]
Space group name (H-M): F d -3 m [ Help ]
Space group name (Hall): -F 4vw;2vw;3 [ Help ]
Symmetry operations of the space group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x,y,z |
| 2 | 1/4-y,1/4+x,1/4+z |
| 3 | x,-y,-z |
| 4 | z,x,y |
| 5 | -x,-y,z |
| 6 | 1/4+y,1/4+x,1/4-z |
| 7 | 1/4-x,1/4+z,1/4+y |
| 8 | 1/4+y,1/4-x,1/4+z |
| 9 | -x,y,-z |
| 10 | -z,-x,y |
| 11 | 1/4-y,1/4-x,1/4-z |
| 12 | 1/4+x,1/4-z,1/4+y |
| 13 | z,-x,-y |
| 14 | 1/4+x,1/4+z,1/4-y |
| 15 | -z,x,-y |
| 16 | 1/4-x,1/4-z,1/4-y |
| 17 | 1/4+z,1/4-y,1/4+x |
| 18 | y,z,x |
| 19 | 1/4-z,1/4+y,1/4+x |
| 20 | -y,-z,x |
| 21 | 1/4+z,1/4+y,1/4-x |
| 22 | -y,z,-x |
| 23 | 1/4-z,1/4-y,1/4-x |
| 24 | y,-z,-x |
| 25 | 1/4-x,1/4-y,1/4-z |
| 26 | y,-x,-z |
| 27 | 1/4-x,1/4+y,1/4+z |
| 28 | 1/4-z,1/4-x,1/4-y |
| 29 | 1/4+x,1/4+y,1/4-z |
| 30 | -y,-x,z |
| 31 | x,-z,-y |
| 32 | -y,x,-z |
| 33 | 1/4+x,1/4-y,1/4+z |
| 34 | 1/4+z,1/4+x,1/4-y |
| 35 | y,x,z |
| 36 | -x,z,-y |
| 37 | 1/4-z,1/4+x,1/4+y |
| 38 | -x,-z,y |
| 39 | 1/4+z,1/4-x,1/4+y |
| 40 | x,z,y |
| 41 | -z,y,-x |
| 42 | 1/4-y,1/4-z,1/4-x |
| 43 | z,-y,-x |
| 44 | 1/4+y,1/4+z,1/4-x |
| 45 | -z,-y,x |
| 46 | 1/4+y,1/4-z,1/4+x |
| 47 | z,y,x |
| 48 | 1/4-y,1/4+z,1/4+x |
| 49 | x,1/2+y,1/2+z |
| 50 | 1/4-y,3/4+x,3/4+z |
| 51 | x,1/2-y,1/2-z |
| 52 | z,1/2+x,1/2+y |
| 53 | -x,1/2-y,1/2+z |
| 54 | 1/4+y,3/4+x,3/4-z |
| 55 | 1/4-x,3/4+z,3/4+y |
| 56 | 1/4+y,3/4-x,3/4+z |
| 57 | -x,1/2+y,1/2-z |
| 58 | -z,1/2-x,1/2+y |
| 59 | 1/4-y,3/4-x,3/4-z |
| 60 | 1/4+x,3/4-z,3/4+y |
| 61 | z,1/2-x,1/2-y |
| 62 | 1/4+x,3/4+z,3/4-y |
| 63 | -z,1/2+x,1/2-y |
| 64 | 1/4-x,3/4-z,3/4-y |
| 65 | 1/4+z,3/4-y,3/4+x |
| 66 | y,1/2+z,1/2+x |
| 67 | 1/4-z,3/4+y,3/4+x |
| 68 | -y,1/2-z,1/2+x |
| 69 | 1/4+z,3/4+y,3/4-x |
| 70 | -y,1/2+z,1/2-x |
| 71 | 1/4-z,3/4-y,3/4-x |
| 72 | y,1/2-z,1/2-x |
| 73 | 1/4-x,3/4-y,3/4-z |
| 74 | y,1/2-x,1/2-z |
| 75 | 1/4-x,3/4+y,3/4+z |
| 76 | 1/4-z,3/4-x,3/4-y |
| 77 | 1/4+x,3/4+y,3/4-z |
| 78 | -y,1/2-x,1/2+z |
| 79 | x,1/2-z,1/2-y |
| 80 | -y,1/2+x,1/2-z |
| 81 | 1/4+x,3/4-y,3/4+z |
| 82 | 1/4+z,3/4+x,3/4-y |
| 83 | y,1/2+x,1/2+z |
| 84 | -x,1/2+z,1/2-y |
| 85 | 1/4-z,3/4+x,3/4+y |
| 86 | -x,1/2-z,1/2+y |
| 87 | 1/4+z,3/4-x,3/4+y |
| 88 | x,1/2+z,1/2+y |
| 89 | -z,1/2+y,1/2-x |
| 90 | 1/4-y,3/4-z,3/4-x |
| 91 | z,1/2-y,1/2-x |
| 92 | 1/4+y,3/4+z,3/4-x |
| 93 | -z,1/2-y,1/2+x |
| 94 | 1/4+y,3/4-z,3/4+x |
| 95 | z,1/2+y,1/2+x |
| 96 | 1/4-y,3/4+z,3/4+x |
| 97 | 1/2+x,y,1/2+z |
| 98 | 3/4-y,1/4+x,3/4+z |
| 99 | 1/2+x,-y,1/2-z |
| 100 | 1/2+z,x,1/2+y |
| 101 | 1/2-x,-y,1/2+z |
| 102 | 3/4+y,1/4+x,3/4-z |
| 103 | 3/4-x,1/4+z,3/4+y |
| 104 | 3/4+y,1/4-x,3/4+z |
| 105 | 1/2-x,y,1/2-z |
| 106 | 1/2-z,-x,1/2+y |
| 107 | 3/4-y,1/4-x,3/4-z |
| 108 | 3/4+x,1/4-z,3/4+y |
| 109 | 1/2+z,-x,1/2-y |
| 110 | 3/4+x,1/4+z,3/4-y |
| 111 | 1/2-z,x,1/2-y |
| 112 | 3/4-x,1/4-z,3/4-y |
| 113 | 3/4+z,1/4-y,3/4+x |
| 114 | 1/2+y,z,1/2+x |
| 115 | 3/4-z,1/4+y,3/4+x |
| 116 | 1/2-y,-z,1/2+x |
| 117 | 3/4+z,1/4+y,3/4-x |
| 118 | 1/2-y,z,1/2-x |
| 119 | 3/4-z,1/4-y,3/4-x |
| 120 | 1/2+y,-z,1/2-x |
| 121 | 3/4-x,1/4-y,3/4-z |
| 122 | 1/2+y,-x,1/2-z |
| 123 | 3/4-x,1/4+y,3/4+z |
| 124 | 3/4-z,1/4-x,3/4-y |
| 125 | 3/4+x,1/4+y,3/4-z |
| 126 | 1/2-y,-x,1/2+z |
| 127 | 1/2+x,-z,1/2-y |
| 128 | 1/2-y,x,1/2-z |
| 129 | 3/4+x,1/4-y,3/4+z |
| 130 | 3/4+z,1/4+x,3/4-y |
| 131 | 1/2+y,x,1/2+z |
| 132 | 1/2-x,z,1/2-y |
| 133 | 3/4-z,1/4+x,3/4+y |
| 134 | 1/2-x,-z,1/2+y |
| 135 | 3/4+z,1/4-x,3/4+y |
| 136 | 1/2+x,z,1/2+y |
| 137 | 1/2-z,y,1/2-x |
| 138 | 3/4-y,1/4-z,3/4-x |
| 139 | 1/2+z,-y,1/2-x |
| 140 | 3/4+y,1/4+z,3/4-x |
| 141 | 1/2-z,-y,1/2+x |
| 142 | 3/4+y,1/4-z,3/4+x |
| 143 | 1/2+z,y,1/2+x |
| 144 | 3/4-y,1/4+z,3/4+x |
| 145 | 1/2+x,1/2+y,z |
| 146 | 3/4-y,3/4+x,1/4+z |
| 147 | 1/2+x,1/2-y,-z |
| 148 | 1/2+z,1/2+x,y |
| 149 | 1/2-x,1/2-y,z |
| 150 | 3/4+y,3/4+x,1/4-z |
| 151 | 3/4-x,3/4+z,1/4+y |
| 152 | 3/4+y,3/4-x,1/4+z |
| 153 | 1/2-x,1/2+y,-z |
| 154 | 1/2-z,1/2-x,y |
| 155 | 3/4-y,3/4-x,1/4-z |
| 156 | 3/4+x,3/4-z,1/4+y |
| 157 | 1/2+z,1/2-x,-y |
| 158 | 3/4+x,3/4+z,1/4-y |
| 159 | 1/2-z,1/2+x,-y |
| 160 | 3/4-x,3/4-z,1/4-y |
| 161 | 3/4+z,3/4-y,1/4+x |
| 162 | 1/2+y,1/2+z,x |
| 163 | 3/4-z,3/4+y,1/4+x |
| 164 | 1/2-y,1/2-z,x |
| 165 | 3/4+z,3/4+y,1/4-x |
| 166 | 1/2-y,1/2+z,-x |
| 167 | 3/4-z,3/4-y,1/4-x |
| 168 | 1/2+y,1/2-z,-x |
| 169 | 3/4-x,3/4-y,1/4-z |
| 170 | 1/2+y,1/2-x,-z |
| 171 | 3/4-x,3/4+y,1/4+z |
| 172 | 3/4-z,3/4-x,1/4-y |
| 173 | 3/4+x,3/4+y,1/4-z |
| 174 | 1/2-y,1/2-x,z |
| 175 | 1/2+x,1/2-z,-y |
| 176 | 1/2-y,1/2+x,-z |
| 177 | 3/4+x,3/4-y,1/4+z |
| 178 | 3/4+z,3/4+x,1/4-y |
| 179 | 1/2+y,1/2+x,z |
| 180 | 1/2-x,1/2+z,-y |
| 181 | 3/4-z,3/4+x,1/4+y |
| 182 | 1/2-x,1/2-z,y |
| 183 | 3/4+z,3/4-x,1/4+y |
| 184 | 1/2+x,1/2+z,y |
| 185 | 1/2-z,1/2+y,-x |
| 186 | 3/4-y,3/4-z,1/4-x |
| 187 | 1/2+z,1/2-y,-x |
| 188 | 3/4+y,3/4+z,1/4-x |
| 189 | 1/2-z,1/2-y,x |
| 190 | 3/4+y,3/4-z,1/4+x |
| 191 | 1/2+z,1/2+y,x |
| 192 | 3/4-y,3/4+z,1/4+x |
a: 11.2471 Å [ Help ]
b: 11.2471 Å [ Help ]
c: 11.2471 Å [ Help ]
α: 90 ° [ Help ]
β: 90 ° [ Help ]
γ: 90 ° [ Help ]
Volume: 1422.707 Å3 [ Help ]
Z: 16 [ Help ]
μ: 3.248 mm-1 [ Help ]
Absorption correction remarks: (Jana2000; Petricek, Dusek & Palatinus, 2000) [ Help ]
Refinement details
R(all): 0.0301 [ Help ]
R(obs): 0.0293 [ Help ]
wR(obs): 0.0176 [ Help ]
wR(all): 0.0178 [ Help ]
Nb. of parameters: 59 [ Help ]
Weighting scheme: sigma [ Help ]
Δ/σ(max): 0.6283 [ Help ]
Δ/σ(mean): 0.0389 [ Help ]
Extinction method: none [ 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 | Symmetry multiplicity | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Sb | Sb2 | 0.88704(13) | 0.88704(13) | 0.88704(13) | 0.0264(14) | Uiso | d | ? | 1 | 32 | ? | ? |
| O | O1 | 0.188(2) | 0 | 0 | 0.0264(14) | Uiso | d | ? | 1 | 48 | ? | ? |