-    Na2S2O5     -    Na2S2O5

 

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:  P1_21_1 
Lattice parameters (Å):  6.0730  5.4700  8.3180 
Angles (°):  90.0  103.160  90.0 

Symmetry (theoretical): 

Space group:  P1_21_1 
Lattice parameters (Å):  5.9056  5.3384  7.9801 
Angles (°):  90  103.76  90 

Cell contents: 

Number of atoms:  18 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

S:  0.1862  0.7594  0.2681 
S:  0.5764  0.7494  0.3042 
Na:  0.7035  0.7549  0.9522 
Na:  0.8911  0.2828  0.3137 
O:  0.6040  0.9765  0.2023 
O:  0.5891  0.5222  0.1968 
O:  0.1354  0.0261  0.2406 
O:  0.0855  0.6052  0.1161 
O:  0.1192  0.6593  0.4210 
S:  0.8138  0.2594  0.7319 
S:  0.4236  0.2494  0.6958 
Na:  0.2965  0.2549  0.0478 
Na:  0.1089  0.7828  0.6863 
O:  0.3960  0.4765  0.7977 
O:  0.4109  0.0222  0.8032 
O:  0.8646  0.5261  0.7594 
O:  0.9145  0.1052  0.8839 
O:  0.8808  0.1593  0.5790 
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: 2.6422 -0.0321 -0.3066 
0.1360 2.6099 -0.0057 
-0.3338 0.0649 2.5912 
Eig. Value: 2.9389 2.6189 2.2855 
S: 1.8205 0.0244 -0.8494 
0.0621 2.1588 0.0868 
-0.1132 0.0776 0.9832 
Eig. Value: 2.0396 2.1651 0.7578 
Na: 0.9640 -0.0438 -0.0798 
0.0041 1.0989 0.0508 
0.0213 -0.0555 1.2011 
Eig. Value: 0.9576 1.1017 1.2047 
Na: 1.2720 0.0979 -0.0160 
-0.0121 1.2514 0.0306 
-0.0352 -0.0655 0.9735 
Eig. Value: 1.3087 1.2176 0.9706 
O: -1.0251 -0.7904 0.6339 
-0.2425 -1.5468 0.7072 
0.0740 0.2397 -0.9433 
Eig. Value: -0.7359 -2.1518 -0.6275 
O: -1.0047 0.7494 0.6761 
0.1809 -1.6033 -0.7550 
0.0864 -0.2862 -0.9497 
Eig. Value: -0.7845 -2.1887 -0.5845 
O: -1.3418 0.6509 -0.1556 
0.2876 -1.8626 0.1756 
0.0333 0.0845 -0.8619 
Eig. Value: -1.0663 -2.1547 -0.8453 
O: -1.4639 -0.3163 -0.5994 
-0.2041 -1.1362 -0.4671 
-0.2288 -0.4443 -1.4292 
Eig. Value: -2.1230 -1.1050 -0.8013 
O: -1.8631 -0.2722 0.6969 
-0.2136 -0.9701 0.3115 
0.4961 0.3227 -1.5649 
Eig. Value: -2.4316 -0.8324 -1.1341 
S: 2.6422 0.0321 -0.3066 
-0.1360 2.6099 0.0057 
-0.3338 -0.0649 2.5912 
Eig. Value: 2.9389 2.6189 2.2855 
S: 1.8205 -0.0244 -0.8494 
-0.0621 2.1588 -0.0868 
-0.1132 -0.0776 0.9832 
Eig. Value: 2.0396 2.1651 0.7578 
Na: 0.9640 0.0438 -0.0798 
-0.0041 1.0989 -0.0508 
0.0213 0.0555 1.2011 
Eig. Value: 0.9576 1.1017 1.2047 
Na: 1.2720 -0.0979 -0.0160 
0.0121 1.2514 -0.0306 
-0.0352 0.0655 0.9735 
Eig. Value: 1.3087 1.2176 0.9706 
O: -1.0251 0.7904 0.6339 
0.2425 -1.5468 -0.7072 
0.0740 -0.2397 -0.9433 
Eig. Value: -0.7359 -2.1518 -0.6275 
O: -1.0047 -0.7494 0.6761 
-0.1809 -1.6033 0.7550 
0.0864 0.2862 -0.9497 
Eig. Value: -0.7845 -2.1887 -0.5845 
O: -1.3418 -0.6509 -0.1556 
-0.2876 -1.8626 -0.1756 
0.0333 -0.0845 -0.8619 
Eig. Value: -1.0663 -2.1547 -0.8453 
O: -1.4639 0.3163 -0.5994 
0.2041 -1.1362 0.4671 
-0.2288 0.4443 -1.4292 
Eig. Value: -2.1230 -1.1050 -0.8013 
O: -1.8631 0.2722 0.6969 
0.2136 -0.9701 -0.3115 
0.4961 -0.3227 -1.5649 
Eig. Value: -2.4316 -0.8324 -1.1341 
Atom type 

Dielectric tensors: 

 
Ɛ3.0510 0.0000 0.0000 
0.0000 2.4701 0.0000 
0.0000 0.0000 2.3259 
Eig. Value: 3.0510 2.4701 2.3259 
Refractive index (N): 1.7467 0.0000 0.0000 
0.0000 1.5716 0.0000 
0.0000 0.0000 1.5251 
Eig. Value: 1.7467 1.5716 1.5251 
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