-    Na2S2O3     -    Na2S2O3

The crystal structure is fully relaxed (both unit cell parameters and atomic positions under symmetry constraints) starting from an experimental structure similar to the one reported in ICSD database; code 15476 

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):  6.2248  7.8323  8.2471 
Angles (°):  90.0  96.09  90.0 

Cell contents: 

Number of atoms:  28 
Number of atom types:  3 
Chemical composition:  0 

Atomic positions (theoretical):

S:  0.3005  0.9545  0.2660 
S:  0.5334  0.1108  0.2073 
0:  0.1791  0.0411  0.3859 
0:  0.3894  0.7934  0.3358 
0:  0.1616  0.9158  0.1140 
Na:  0.3002  0.6293  0.0825 
Na:  0.3774  0.3049  0.4546 
S:  0.1995  0.4545  0.7340 
S:  0.9666  0.6108  0.7927 
0:  0.3209  0.5411  0.6141 
0:  0.1106  0.2934  0.6642 
0:  0.3384  0.4158  0.8860 
Na:  0.1998  0.1293  0.9175 
Na:  0.1226  0.8049  0.5454 
S:  0.6995  0.0455  0.7340 
S:  0.4666  0.8892  0.7927 
0:  0.8209  0.9589  0.6141 
0:  0.6106  0.2066  0.6642 
0:  0.8384  0.0842  0.8860 
Na:  0.6998  0.3707  0.9175 
Na:  0.6226  0.6951  0.5454 
S:  0.8005  0.5455  0.2660 
S:  0.0334  0.3892  0.2073 
0:  0.6791  0.4589  0.3859 
0:  0.8894  0.7066  0.3358 
0:  0.6616  0.5842  0.1140 
Na:  0.8002  0.8707  0.0825 
Na:  0.8774  0.1951  0.4546 
Atom type  X  Y  Z 

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: 3.1202 0.3668 -0.3537 
0.6048 3.2933 -0.1090 
-0.2471 -0.2833 2.8561 
Eig. Value: 2.6242 3.8233 2.8220 
S: -1.1228 -0.1897 0.1811 
-0.2464 -0.9413 0.1649 
0.1673 0.1543 -0.7868 
Eig. Value: -1.3632 -0.8054 -0.6823 
0: -1.6407 0.3673 0.6742 
0.1840 -1.2680 -0.2069 
0.6543 -0.2344 -1.5366 
Eig. Value: -2.3678 -1.1576 -0.9199 
0: -1.0297 0.1100 -0.0252 
0.1698 -2.0575 0.4874 
-0.0877 0.5494 -1.1929 
Eig. Value: -1.0132 -2.3178 -0.9491 
0: -1.5143 -0.3318 -0.4777 
-0.5124 -1.1899 -0.3774 
-0.4744 -0.2514 -1.6362 
Eig. Value: -2.2968 -0.8996 -1.1440 
Na: 1.0987 0.2389 -0.0411 
0.0668 1.1084 0.0535 
0.0367 0.0373 1.0773 
Eig. Value: 0.9423 1.2618 1.0802 
Na: 1.0887 -0.0958 0.0423 
-0.1889 1.0550 0.0332 
-0.0491 0.0921 1.2190 
Eig. Value: 1.1765 0.9217 1.2645 
S: 3.1202 -0.3668 -0.3537 
-0.6048 3.2933 0.1090 
-0.2471 0.2833 2.8561 
Eig. Value: 2.6242 3.8233 2.8220 
S: -1.1228 0.1897 0.1811 
0.2464 -0.9413 -0.1649 
0.1673 -0.1543 -0.7868 
Eig. Value: -1.3632 -0.8054 -0.6823 
0: -1.6407 -0.3673 0.6742 
-0.1840 -1.2680 0.2069 
0.6543 0.2344 -1.5366 
Eig. Value: -2.3678 -1.1576 -0.9199 
0: -1.0297 -0.1100 -0.0252 
-0.1698 -2.0575 -0.4874 
-0.0877 -0.5494 -1.1929 
Eig. Value: -1.0132 -2.3178 -0.9491 
0: -1.5143 0.3318 -0.4777 
0.5124 -1.1899 0.3774 
-0.4744 0.2514 -1.6362 
Eig. Value: -2.2968 -0.8996 -1.1440 
Na: 1.0987 -0.2389 -0.0411 
-0.0668 1.1084 -0.0535 
0.0367 -0.0373 1.0773 
Eig. Value: 0.9423 1.2618 1.0802 
Na: 1.0887 0.0958 0.0423 
0.1889 1.0550 -0.0332 
-0.0491 -0.0921 1.2190 
Eig. Value: 1.1765 0.9217 1.2645 
S: 3.1202 0.3668 -0.3537 
0.6048 3.2933 -0.1090 
-0.2471 -0.2833 2.8561 
Eig. Value: 2.6242 3.8233 2.8220 
S: -1.1228 -0.1897 0.1811 
-0.2464 -0.9413 0.1649 
0.1673 0.1543 -0.7868 
Eig. Value: -1.3632 -0.8054 -0.6823 
0: -1.6407 0.3673 0.6742 
0.1840 -1.2680 -0.2069 
0.6543 -0.2344 -1.5366 
Eig. Value: -2.3678 -1.1576 -0.9199 
0: -1.0297 0.1100 -0.0252 
0.1698 -2.0575 0.4874 
-0.0877 0.5494 -1.1929 
Eig. Value: -1.0132 -2.3178 -0.9491 
0: -1.5143 -0.3318 -0.4777 
-0.5124 -1.1899 -0.3774 
-0.4744 -0.2514 -1.6362 
Eig. Value: -2.2968 -0.8996 -1.1440 
Na: 1.0987 0.2389 -0.0411 
0.0668 1.1084 0.0535 
0.0367 0.0373 1.0773 
Eig. Value: 0.9423 1.2618 1.0802 
Na: 1.0887 -0.0958 0.0423 
-0.1889 1.0550 0.0332 
-0.0491 0.0921 1.2190 
Eig. Value: 1.1765 0.9217 1.2645 
S: 3.1202 -0.3668 -0.3537 
-0.6048 3.2933 0.1090 
-0.2471 0.2833 2.8561 
Eig. Value: 2.6242 3.8233 2.8220 
S: -1.1228 0.1897 0.1811 
0.2464 -0.9413 -0.1649 
0.1673 -0.1543 -0.7868 
Eig. Value: -1.3632 -0.8054 -0.6823 
0: -1.6407 -0.3673 0.6742 
-0.1840 -1.2680 0.2069 
0.6543 0.2344 -1.5366 
Eig. Value: -2.3678 -1.1576 -0.9199 
0: -1.0297 -0.1100 -0.0252 
-0.1698 -2.0575 -0.4874 
-0.0877 -0.5494 -1.1929 
Eig. Value: -1.0132 -2.3178 -0.9491 
0: -1.5143 0.3318 -0.4777 
0.5124 -1.1899 0.3774 
-0.4744 0.2514 -1.6362 
Eig. Value: -2.2968 -0.8996 -1.1440 
Na: 1.0987 -0.2389 -0.0411 
-0.0668 1.1084 -0.0535 
0.0367 -0.0373 1.0773 
Eig. Value: 0.9423 1.2618 1.0802 
Na: 1.0887 0.0958 0.0423 
0.1889 1.0550 -0.0332 
-0.0491 -0.0921 1.2190 
Eig. Value: 1.1765 0.9217 1.2645 
Atom type  X  Y  Z 

Dielectric tensors: 

 X Y Z 
Ɛ∞: 2.8648 0.0000 0.0000 
0.0000 2.8417 0.0000 
0.0000 0.0000 2.6585 
Eig. Value: 2.8648 2.8417 2.6585 
Refractive index (N): 1.6926 0.0000 0.0000 
0.0000 1.6857 0.0000 
0.0000 0.0000 1.6305 
Eig. Value: 1.6926 1.6857 1.6305 
Ɛ0: 0.0000 0.0000 0.0000 
0.0000 0.0000 0.0000 
0.0000 0.0000 0.0000 
Eig. Value: 0.0000 0.0000 0.0000