-    KERMESITE     -    Sb2S2O

 

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:  P-1 
Lattice parameters (Å):  8.1470  10.7090  5.7850 
Angles (°):  102.8  110.6  101.0 

Symmetry (theoretical): 

Space group:  P-1 
Lattice parameters (Å):  7.9970  10.7279  5.8885 
Angles (°):  104.0  109.8  101.0 

Cell contents: 

Number of atoms:  20 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Sb:  0.1670  0.6304  0.0346 
Sb:  0.6626  0.6282  0.0189 
Sb:  0.1294  0.8705  0.6358 
Sb:  0.6419  0.9007  0.6582 
S:  0.8050  0.7069  0.4932 
S:  0.2929  0.7009  0.5065 
S:  0.0456  0.9146  0.2329 
S:  0.5271  0.9139  0.2311 
O:  0.9000  0.5669  0.0371 
O:  0.4098  0.5696  0.0629 
O:  0.8330  0.3696  0.9654 
O:  0.3374  0.3718  0.9811 
Sb:  0.8706  0.1295  0.3642 
Sb:  0.3581  0.0993  0.3418 
Sb:  0.1950  0.2931  0.5068 
Sb:  0.7071  0.2991  0.4935 
Sb:  0.9544  0.0854  0.7671 
Sb:  0.4729  0.0861  0.7689 
Sb:  0.1000  0.4331  0.9629 
Sb:  0.5902  0.4304  0.9371 
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): 

Sb: 4.7396 0.0655 -0.1555 
0.0901 4.6309 1.4444 
-0.0315 1.3894 3.1119 
Eig. Value: 4.7449 5.4795 2.2579 
Sb: 4.8514 0.1491 0.0496 
-0.0537 4.4160 1.4687 
-0.0025 1.2626 3.1120 
Eig. Value: 4.8449 5.2838 2.2507 
Sb: 6.0024 0.1297 -0.1077 
-0.0376 2.7754 -0.4506 
-0.0015 0.2535 1.9874 
Eig. Value: 6.0038 2.7867 1.9747 
Sb: 6.3384 -0.1922 0.1647 
0.0176 2.9521 -0.3056 
-0.0076 0.3041 2.2476 
Eig. Value: 6.3422 2.9498 2.2461 
S: -3.5350 -0.1274 -0.3213 
-0.0303 -1.4992 -1.0343 
-0.1011 -0.2750 -2.5244 
Eig. Value: -3.6016 -1.1802 -2.7769 
S: -3.2709 0.2177 0.3673 
0.0986 -1.5329 -0.8826 
0.2185 -0.2204 -2.5790 
Eig. Value: -3.4458 -1.2954 -2.6416 
S: -2.8302 -0.4822 0.1477 
-0.1495 -2.0257 0.5658 
-0.0485 0.0133 -1.6837 
Eig. Value: -2.9559 -2.0761 -1.5076 
S: -2.9002 0.3636 -0.1834 
0.1310 -1.8988 0.3794 
0.0018 -0.0161 -1.8023 
Eig. Value: -2.9726 -1.9719 -1.6569 
O: -4.6254 0.0273 -0.0175 
-0.0692 -3.9873 -0.6220 
-0.0233 -1.3937 -0.9468 
Eig. Value: -4.6274 -4.2890 -0.6430 
O: -4.7701 -0.1511 0.0561 
0.0030 -3.8304 -0.5633 
-0.0043 -1.3177 -0.9226 
Eig. Value: -4.7767 -4.1020 -0.6444 
O: 4.7396 0.0655 -0.1555 
0.0901 4.6309 1.4444 
-0.0315 1.3894 3.1119 
Eig. Value: 4.7449 5.4795 2.2579 
O: 4.8514 0.1491 0.0496 
-0.0537 4.4160 1.4687 
-0.0025 1.2626 3.1120 
Eig. Value: 4.8449 5.2838 2.2507 
Sb: 6.0024 0.1297 -0.1077 
-0.0376 2.7754 -0.4506 
-0.0015 0.2535 1.9874 
Eig. Value: 6.0038 2.7867 1.9747 
Sb: 6.3384 -0.1922 0.1647 
0.0176 2.9521 -0.3056 
-0.0076 0.3041 2.2476 
Eig. Value: 6.3422 2.9498 2.2461 
Sb: -3.5350 -0.1274 -0.3213 
-0.0303 -1.4992 -1.0343 
-0.1011 -0.2750 -2.5244 
Eig. Value: -3.6016 -1.1802 -2.7769 
Sb: -3.2709 0.2177 0.3673 
0.0986 -1.5329 -0.8826 
0.2185 -0.2204 -2.5790 
Eig. Value: -3.4458 -1.2954 -2.6416 
Sb: -2.8302 -0.4822 0.1477 
-0.1495 -2.0257 0.5658 
-0.0485 0.0133 -1.6837 
Eig. Value: -2.9559 -2.0761 -1.5076 
Sb: -2.9002 0.3636 -0.1834 
0.1310 -1.8988 0.3794 
0.0018 -0.0161 -1.8023 
Eig. Value: -2.9726 -1.9719 -1.6569 
Sb: -4.6254 0.0273 -0.0175 
-0.0692 -3.9873 -0.6220 
-0.0233 -1.3937 -0.9468 
Eig. Value: -4.6274 -4.2890 -0.6430 
Sb: -4.7701 -0.1511 0.0561 
0.0030 -3.8304 -0.5633 
-0.0043 -1.3177 -0.9226 
Eig. Value: -4.7767 -4.1020 -0.6444 
Atom type 

Dielectric tensors: 

 
Ɛ10.8476 0.0881 -0.0775 
0.0881 7.3107 0.5426 
-0.0775 0.5426 7.7976 
Eig. Value: 10.8511 6.9560 8.1487 
Refractive index (N): 3.2936 0.2968 -0.2785 
0.2968 2.7038 0.7366 
-0.2785 0.7366 2.7924 
Eig. Value: 3.2941 2.6374 2.8546 
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