-    Na2S2O5     -    Na2S2O5

Theoretical atomic positions and lattice parameters at experimental volum from ICSD database; code 59950 

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):  6.0307  5.4258  8.4202 
Angles (°):  90.00  102.43  90.00 

Cell contents: 

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

Atomic positions (theoretical):

S:  0.1622  0.7614  0.2667 
S:  0.5465  0.7548  0.2921 
Na:  0.7192  0.7585  0.9498 
Na:  0.8692  0.2819  0.3134 
O:  0.5738  0.9689  0.1867 
O:  0.5649  0.5193  0.2038 
O:  0.1006  0.0188  0.2255 
O:  0.0625  0.5901  0.1346 
O:  0.1075  0.6822  0.4207 
S:  0.8378  0.2614  0.7333 
S:  0.4535  0.2548  0.7079 
Na:  0.2808  0.2585  0.0502 
Na:  0.1308  0.7819  0.6866 
O:  0.4262  0.4689  0.8133 
O:  0.4351  0.0193  0.7962 
O:  0.8994  0.5188  0.7745 
O:  0.9375  0.0901  0.8654 
O:  0.8925  0.1822  0.5793 
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: 2.5812 -0.0692 -0.2488 
0.0714 2.5544 0.0079 
-0.2763 0.0305 2.5665 
Eig. Value: 2.8370 2.5547 2.3103 
S: 1.7949 -0.0353 -0.9460 
0.0474 2.1554 -0.0269 
-0.1672 -0.0461 0.9199 
Eig. Value: 2.0606 2.1608 0.6489 
Na: 0.9677 -0.0521 -0.0583 
0.0078 1.1226 0.0290 
0.0079 -0.0336 1.2220 
Eig. Value: 0.9621 1.1257 1.2245 
Na: 1.2777 0.0876 -0.0458 
-0.0145 1.2795 0.0293 
-0.0253 -0.0622 0.9765 
Eig. Value: 1.2428 1.3191 0.9718 
O: -1.0339 -0.7991 0.7265 
-0.2373 -1.4935 0.7359 
0.1051 0.3008 -0.9773 
Eig. Value: -0.7267 -2.1915 -0.5865 
O: -0.9864 0.8474 0.6180 
0.1966 -1.6820 -0.6819 
0.0679 -0.2355 -0.8504 
Eig. Value: -0.7513 -2.1999 -0.5675 
O: -1.3900 0.6838 -0.1840 
0.3189 -1.8189 0.2617 
0.0088 0.1747 -0.8557 
Eig. Value: -1.0677 -2.1896 -0.8074 
O: -1.4878 -0.4003 -0.5877 
-0.2338 -1.2303 -0.5111 
-0.2198 -0.4557 -1.3367 
Eig. Value: -2.1605 -1.0998 -0.7946 
O: -1.7234 -0.2227 0.7261 
-0.1622 -0.8872 0.2444 
0.4988 0.2617 -1.6647 
Eig. Value: -2.3736 -0.8119 -1.0898 
S: 2.5812 0.0692 -0.2488 
-0.0714 2.5544 -0.0079 
-0.2763 -0.0305 2.5665 
Eig. Value: 2.8370 2.5547 2.3103 
S: 1.7949 0.0353 -0.9460 
-0.0474 2.1554 0.0269 
-0.1672 0.0461 0.9199 
Eig. Value: 2.0606 2.1608 0.6489 
Na: 0.9677 0.0521 -0.0583 
-0.0078 1.1226 -0.0290 
0.0079 0.0336 1.2220 
Eig. Value: 0.9621 1.1257 1.2245 
Na: 1.2777 -0.0876 -0.0458 
0.0145 1.2795 -0.0293 
-0.0253 0.0622 0.9765 
Eig. Value: 1.2428 1.3191 0.9718 
O: -1.0339 0.7991 0.7265 
0.2373 -1.4935 -0.7359 
0.1051 -0.3008 -0.9773 
Eig. Value: -0.7267 -2.1915 -0.5865 
O: -0.9864 -0.8474 0.6180 
-0.1966 -1.6820 0.6819 
0.0679 0.2355 -0.8504 
Eig. Value: -0.7513 -2.1999 -0.5675 
O: -1.3900 -0.6838 -0.1840 
-0.3189 -1.8189 -0.2617 
0.0088 -0.1747 -0.8557 
Eig. Value: -1.0677 -2.1896 -0.8074 
O: -1.4878 0.4003 -0.5877 
0.2338 -1.2303 0.5111 
-0.2198 0.4557 -1.3367 
Eig. Value: -2.1605 -1.0998 -0.7946 
O: -1.7234 0.2227 0.7261 
0.1622 -0.8872 -0.2444 
0.4988 -0.2617 -1.6647 
Eig. Value: -2.3736 -0.8119 -1.0898 
Atom type 

Dielectric tensors: 

 
Ɛ2.9017 0.0000 0.0000 
-0.0000 2.3538 -0.0000 
0.0000 -0.0000 2.2090 
Eig. Value: 2.9017 2.3538 2.2090 
Refractive index (N): 1.7034 0.0000 0.0000 
-0.0000 1.5342 -0.0000 
0.0000 -0.0000 1.4863 
Eig. Value: 1.7034 1.5342 1.4863 
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