-    Na2S2O3     -    Na2S2O3

 

Crystal Structure 


Because of the translational symmetry all the calculations are performed in the primitive unit cell and not in the conventional unit cell. The following information regarding the structure is given with respect to this primitive unit cell, which sometimes can take an unintuitive shape.

Symmetry (experimental): 

Space group:  14  P1_21/a_1 
Lattice parameters (Å):  6.5000  8.1200  8.5200 
Angles (°):  90.0  95.07  90.0 

Symmetry (theoretical): 

Space group:  14  P1_21/a_1 
Lattice parameters (Å):  6.5109  8.1064  8.5410 
Angles (°):  90.00  96.46  90.0 

Cell contents: 

Number of atoms:  28 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

S:  0.2870  0.9520  0.2666 
S:  0.5161  0.1017  0.2169 
O:  0.1684  0.0361  0.3805 
O:  0.3679  0.7945  0.3348 
O:  0.1568  0.9169  0.1167 
Na:  0.2990  0.6202  0.0871 
Na:  0.3889  0.2991  0.4638 
S:  0.2130  0.4520  0.7334 
S:  0.9839  0.6017  0.7831 
O:  0.3316  0.5361  0.6195 
O:  0.1321  0.2945  0.6652 
O:  0.3432  0.4169  0.8833 
Na:  0.2010  0.1202  0.9129 
Na:  0.1111  0.7991  0.5362 
S:  0.7130  0.0480  0.7334 
S:  0.4839  0.8983  0.7831 
O:  0.8316  0.9639  0.6195 
O:  0.6321  0.2055  0.6652 
O:  0.8432  0.0831  0.8833 
Na:  0.7010  0.3798  0.9129 
Na:  0.6111  0.7009  0.5362 
S:  0.7870  0.5480  0.2666 
S:  0.0161  0.3983  0.2169 
O:  0.6684  0.4639  0.3805 
O:  0.8679  0.7055  0.3348 
O:  0.6568  0.5831  0.1167 
Na:  0.7990  0.8798  0.0871 
Na:  0.8889  0.2009  0.4638 
Atom type 

We have listed here the reduced coordinates of all the atoms in the primitive unit cell.
It is enough to know only the position of the atoms from the assymetrical unit cell and then use the symmetry to build the whole crystal structure.

Visualization of the crystal structure: 

Size:

Nx:  Ny:  Nz: 
You can define the size of the supercell to be displayed in the jmol panel as integer translations along the three crys­tallo­gra­phic axis.
Please note that the structure is represented using the pri­mi­tive cell, and not the conventional one.
 

Dielectric Properties 


We define:

  • The Born effective charges, also called dynamical charges, are tensors that correspond to the energy derivative with respect to atomic displacements and electric fields or, equivalently, to the change in atomic force due to an electric field: The sum of the Born effective charges of all nuclei in one cell must vanish, element by element, along each of the three directions of the space.
  • The dielectric tensors are the energy derivative with respect to two electric fields. They also relate the induced polarization to the external electric field.

Born effective charges (Z): 

S: 3.1278 0.4109 -0.3095 
0.5908 3.1796 -0.0486 
-0.2371 -0.2634 2.7401 
Eig. Value: 2.7376 3.7462 2.5637 
S: -1.2056 -0.2363 0.1780 
-0.2825 -0.9569 0.1146 
0.1629 0.1095 -0.8128 
Eig. Value: -1.4357 -0.7939 -0.7457 
O: -1.6613 0.3499 0.6889 
0.1908 -1.2309 -0.2507 
0.6568 -0.2401 -1.4710 
Eig. Value: -2.3634 -1.1135 -0.8864 
O: -1.0196 0.0833 -0.0376 
0.1478 -2.0591 0.4849 
-0.0789 0.5496 -1.1660 
Eig. Value: -1.0070 -2.3088 -0.9289 
O: -1.4874 -0.3256 -0.5236 
-0.4780 -1.1373 -0.3774 
-0.5060 -0.2355 -1.6388 
Eig. Value: -2.2960 -0.8722 -1.0952 
Na: 1.1329 0.2187 -0.0247 
0.0417 1.1129 0.0892 
0.0413 0.0609 1.1143 
Eig. Value: 1.2749 0.9734 1.1117 
Na: 1.1133 -0.0902 0.0286 
-0.1970 1.0916 0.0494 
-0.0390 0.0869 1.2342 
Eig. Value: 1.2938 0.9506 1.1948 
S: 3.1278 -0.4109 -0.3095 
-0.5908 3.1796 0.0486 
-0.2371 0.2634 2.7401 
Eig. Value: 2.7376 3.7462 2.5637 
S: -1.2056 0.2363 0.1780 
0.2825 -0.9569 -0.1146 
0.1629 -0.1095 -0.8128 
Eig. Value: -1.4357 -0.7939 -0.7457 
O: -1.6613 -0.3499 0.6889 
-0.1908 -1.2309 0.2507 
0.6568 0.2401 -1.4710 
Eig. Value: -2.3634 -1.1135 -0.8864 
O: -1.0196 -0.0833 -0.0376 
-0.1478 -2.0591 -0.4849 
-0.0789 -0.5496 -1.1660 
Eig. Value: -1.0070 -2.3088 -0.9289 
O: -1.4874 0.3256 -0.5236 
0.4780 -1.1373 0.3774 
-0.5060 0.2355 -1.6388 
Eig. Value: -2.2960 -0.8722 -1.0952 
Na: 1.1329 -0.2187 -0.0247 
-0.0417 1.1129 -0.0892 
0.0413 -0.0609 1.1143 
Eig. Value: 1.2749 0.9734 1.1117 
Na: 1.1133 0.0902 0.0286 
0.1970 1.0916 -0.0494 
-0.0390 -0.0869 1.2342 
Eig. Value: 1.2938 0.9506 1.1948 
S: 3.1278 0.4109 -0.3095 
0.5908 3.1796 -0.0486 
-0.2371 -0.2634 2.7401 
Eig. Value: 2.7376 3.7462 2.5637 
S: -1.2056 -0.2363 0.1780 
-0.2825 -0.9569 0.1146 
0.1629 0.1095 -0.8128 
Eig. Value: -1.4357 -0.7939 -0.7457 
O: -1.6613 0.3499 0.6889 
0.1908 -1.2309 -0.2507 
0.6568 -0.2401 -1.4710 
Eig. Value: -2.3634 -1.1135 -0.8864 
O: -1.0196 0.0833 -0.0376 
0.1478 -2.0591 0.4849 
-0.0789 0.5496 -1.1660 
Eig. Value: -1.0070 -2.3088 -0.9289 
O: -1.4874 -0.3256 -0.5236 
-0.4780 -1.1373 -0.3774 
-0.5060 -0.2355 -1.6388 
Eig. Value: -2.2960 -0.8722 -1.0952 
Na: 1.1329 0.2187 -0.0247 
0.0417 1.1129 0.0892 
0.0413 0.0609 1.1143 
Eig. Value: 1.2749 0.9734 1.1117 
Na: 1.1133 -0.0902 0.0286 
-0.1970 1.0916 0.0494 
-0.0390 0.0869 1.2342 
Eig. Value: 1.2938 0.9506 1.1948 
S: 3.1278 -0.4109 -0.3095 
-0.5908 3.1796 0.0486 
-0.2371 0.2634 2.7401 
Eig. Value: 2.7376 3.7462 2.5637 
S: -1.2056 0.2363 0.1780 
0.2825 -0.9569 -0.1146 
0.1629 -0.1095 -0.8128 
Eig. Value: -1.4357 -0.7939 -0.7457 
O: -1.6613 -0.3499 0.6889 
-0.1908 -1.2309 0.2507 
0.6568 0.2401 -1.4710 
Eig. Value: -2.3634 -1.1135 -0.8864 
O: -1.0196 -0.0833 -0.0376 
-0.1478 -2.0591 -0.4849 
-0.0789 -0.5496 -1.1660 
Eig. Value: -1.0070 -2.3088 -0.9289 
O: -1.4874 0.3256 -0.5236 
0.4780 -1.1373 0.3774 
-0.5060 0.2355 -1.6388 
Eig. Value: -2.2960 -0.8722 -1.0952 
Na: 1.1329 -0.2187 -0.0247 
-0.0417 1.1129 -0.0892 
0.0413 -0.0609 1.1143 
Eig. Value: 1.2749 0.9734 1.1117 
Na: 1.1133 0.0902 0.0286 
0.1970 1.0916 -0.0494 
-0.0390 -0.0869 1.2342 
Eig. Value: 1.2938 0.9506 1.1948 
Atom type 

Dielectric tensors: 

 
Ɛ2.7166 0.0000 0.0000 
0.0000 2.6726 0.0000 
0.0000 0.0000 2.5225 
Eig. Value: 2.7166 2.6726 2.5225 
Refractive index (N): 1.6482 0.0000 0.0000 
0.0000 1.6348 0.0000 
0.0000 0.0000 1.5882 
Eig. Value: 1.6482 1.6348 1.5882 
Ɛ00.0000 0.0000 0.0000 
0.0000 0.0000 0.0000 
0.0000 0.0000 0.0000 
Eig. Value: 0.0000 0.0000 0.0000