B-IncStrDB ID: 2682E4xGhP Entry date: 2010-11-08 Last revision: 2021-12-30
Structural Formula Sum: Si0.306 Ta Te [ Help ]
a: 6.329(3) Å [ Help ]
b: 14.031(3) Å [ Help ]
c: 3.8258(7) Å [ Help ]
α: 90 ° [ Help ]
β: 90 ° [ Help ]
γ: 90 ° [ Help ]
Volume: 339.72 Å3 [ Help ]
Z: 4 [ Help ]
Modulation dimension: 1 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
Wave vector id | q_x | q_y | q_z |
---|---|---|---|
1 | 0 | 0 | 0.3602(8) |
Crystal system: orthorhombic [ Help ]
Superspace group name (ITC): Pnma(0 0 γ)s00 [ 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+1/2,x4+1/2 |
3 | -x1,x2+1/2,-x3,-x4 |
4 | x1+1/2,-x2+1/2,-x3+1/2,-x4+1/2 |
5 | -x1,-x2,-x3,-x4 |
6 | x1+1/2,x2,-x3+1/2,-x4+1/2 |
7 | x1,-x2+1/2,x3,x4 |
8 | -x1+1/2,x2+1/2,x3+1/2,x4+1/2 |
Nb. of observed reflections: 1907 [ Help ]
R(obs): 0.097 [ Help ]
wR(obs): 0.105 [ Help ]
Refinement remarks: Model I (sinusoidal modulations for occupation) [ Help ]
Average Structure: (Show/hide table) [ Help ]
Atom site label | Occupancy | x | y | z | ADP type |
---|---|---|---|---|---|
Ta(1) | 0.617(2) | 0.3213(2) | 0.25 | -0.0382(4) | Uani |
Ta(2) | 0.383(2) | 0.025(2) | 0.25 | -0.020(3) | Uani |
Si | 0.31(3) | 0.435(6) | 0.25 | 0.34(1) | Uani |
Te | 1 | 0.1671(2) | 0.11676(8) | 0.4768(3) | Uani |
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 | 0 | 0.3602 |
2 | 0 | 0 | 0.7204 |
3 | 0 | 0 | 1.0806 |
4 | 0 | 0 | 1.4408 |
Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]
Modulation code | Atom site label | Displacement axis | Wave vector code |
---|---|---|---|
Ta1x1 | Ta(1) | x | 1 |
Ta1x2 | Ta(1) | x | 2 |
Ta1x3 | Ta(1) | x | 3 |
Ta1z1 | Ta(1) | z | 1 |
Ta1z2 | Ta(1) | z | 2 |
Ta1z3 | Ta(1) | z | 3 |
Ta2x1 | Ta(2) | x | 1 |
Ta2x2 | Ta(2) | x | 2 |
Ta2x3 | Ta(2) | x | 3 |
Ta2z1 | Ta(2) | z | 1 |
Ta2z2 | Ta(2) | z | 2 |
Ta2z3 | Ta(2) | z | 3 |
Six1 | Si | x | 1 |
Siz1 | Si | z | 1 |
Tex1 | Te | x | 1 |
Tex2 | Te | x | 2 |
Tex3 | Te | x | 3 |
Tex4 | Te | x | 4 |
Tey1 | Te | y | 1 |
Tey2 | Te | y | 2 |
Tey3 | Te | y | 3 |
Tey4 | Te | y | 4 |
Tez1 | Te | z | 1 |
Tez2 | Te | z | 2 |
Tez3 | Te | z | 3 |
Tez4 | Te | z | 4 |
Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]
Modulation code | Sine coefficient | Cosine coefficient |
---|---|---|
Ta1x1 | -0.0136(3) | 0 |
Ta1x2 | -0.0060(4) | 0 |
Ta1x3 | -0.0018(7) | 0 |
Ta1z1 | -0.0608(5) | 0 |
Ta1z2 | -0.0176(8) | 0 |
Ta1z3 | 0.005(1) | 0 |
Ta2x1 | -0.008(3) | 0.0 |
Ta2x2 | -0.005(3) | 0.0 |
Ta2x3 | -0.003(2) | 0.0 |
Ta2z1 | 0.093(5) | 0.0 |
Ta2z2 | 0.041(4) | 0.0 |
Ta2z3 | 0.033(3) | 0.0 |
Six1 | 0.016(6) | 0.0 |
Siz1 | 0.09(1) | 0.0 |
Tex1 | 0.0187(3) | 0.0261(3) |
Tex2 | -0.0087(3) | 0.0169(3) |
Tex3 | 0.0073(6) | 0.0000(6) |
Tex4 | 0.003(1) | -0.002(1) |
Tey1 | -0.0022(2) | 0.0013(2) |
Tey2 | 0.0020(2) | 0.0006(2) |
Tey3 | -0.0004(4) | 0.0004(4) |
Tey4 | -0.0007(7) | 0.0004(8) |
Tez1 | -0.0189(5) | 0.0072(5) |
Tez2 | 0.0199(6) | 0.0029(7) |
Tez3 | 0.0002(11) | 0.005(1) |
Tez4 | -0.008(2) | -0.010(2) |
Definition of the occupation Fourier series: (Show/hide table) [ Help ]
Modulation code | Atom site label | Wave vector code |
---|---|---|
Ta1o1 | Ta(1) | 1 |
Ta1o2 | Ta(1) | 2 |
Ta2o1 | Ta(2) | 1 |
Ta2o2 | Ta(2) | 2 |
Sio1 | Si | 1 |
Sio2 | Si | 2 |
Occupation Fourier coefficients: (Show/hide table) [ Help ]
Modulation code | Sine coefficient | Cosine coefficient |
---|---|---|
Ta1o1 | -0.506(4) | 0.265(4) |
Ta1o2 | 0.216(4) | 0.163(4) |
Ta2o1 | 0.506(4) | -0.265(4) |
Ta2o2 | -0.216(4) | -0.163(4) |
Sio1 | -0.13(4) | -0.73(4) |
Sio2 | -0.11(4) | 0.25(5) |