-    Magnesium Sulfide Hexahydrate     -    MgSO36H2O

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 AMCSD

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:  146  R3 
Lattice parameters (Å):  5.1686  7.8678  6.4667 
Angles (°):  96.25  96.25  96.25 

Symmetry (theoretical): 

Space group:  146  R3 
Lattice parameters (Å):  5.7507  5.7507  5.7507 
Angles (°):  96.30  96.30  96.30 

Cell contents: 

Number of atoms:  23 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Mg:  0.0047  0.0047  0.0047 
S:  0.4933  0.4933  0.4933 
O:  0.7500  0.5175  0.4380 
O:  0.8608  0.6645  0.0461 
O:  0.1161  0.3265  0.9257 
H:  0.8132  0.6249  0.2014 
H:  0.7222  0.5906  0.9275 
H:  0.0417  0.4694  0.9772 
H:  0.2653  0.3771  0.8636 
O:  0.4380  0.7500  0.5175 
O:  0.0461  0.8608  0.6645 
O:  0.9257  0.1161  0.3265 
H:  0.2014  0.8132  0.6249 
H:  0.9275  0.7222  0.5906 
H:  0.9772  0.0417  0.4694 
H:  0.8636  0.2653  0.3771 
O:  0.5175  0.4380  0.7500 
O:  0.6645  0.0461  0.8608 
O:  0.3265  0.9257  0.1161 
H:  0.6249  0.2014  0.8132 
H:  0.5906  0.9275  0.7222 
H:  0.4694  0.9772  0.0417 
H:  0.3771  0.8636  0.2653 
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): 

Mg: 1.9780 0.0083 -0.0001 
-0.0081 1.9781 -0.0000 
0.0000 0.0000 2.0701 
Eig. Value: 1.9780 1.9781 2.0701 
S: 2.8871 -0.0917 0.0004 
0.0919 2.8879 -0.0002 
0.0002 0.0002 1.2025 
Eig. Value: 2.8871 2.8879 1.2025 
O: -2.3786 -0.4462 -0.8068 
-0.4233 -1.2455 -0.3736 
-0.1052 -0.1029 -1.2251 
Eig. Value: -2.7017 -1.1522 -0.9954 
O: -1.2866 -0.1762 0.1733 
-0.0644 -1.3803 0.3589 
0.0789 0.1787 -1.4124 
Eig. Value: -1.2187 -1.1271 -1.7336 
O: -1.6771 -0.0175 -0.0398 
-0.1173 -1.1342 -0.1707 
-0.0775 -0.1086 -0.9806 
Eig. Value: -1.6936 -1.2006 -0.8977 
H: 0.6553 0.6533 -0.1731 
0.4756 1.2233 -0.1813 
-0.1587 -0.1904 0.3471 
Eig. Value: 0.3467 1.6185 0.2605 
H: 0.3103 -0.0617 0.0256 
-0.1161 0.3841 -0.4944 
0.1148 -0.2368 1.3908 
Eig. Value: 0.3496 0.2187 1.5170 
H: 1.2303 -0.3207 -0.1903 
-0.2860 0.4110 0.0132 
-0.1127 0.0050 0.3725 
Eig. Value: 1.3524 0.2875 0.3739 
H: 1.0344 0.4170 0.2952 
0.5237 0.6082 0.1854 
0.2536 0.1203 0.4166 
Eig. Value: 1.4342 0.2917 0.3332 
O: -1.9045 0.6963 0.7246 
0.7182 -1.7164 -0.5079 
0.1411 -0.0396 -1.2226 
Eig. Value: -2.6979 -1.1514 -0.9942 
O: -1.4613 -0.0360 -0.3979 
0.0761 -1.2066 -0.0296 
-0.1940 -0.0215 -1.4123 
Eig. Value: -1.7337 -1.2197 -1.1267 
O: -1.3283 0.3193 0.1678 
0.2196 -1.4834 0.0505 
0.1325 -0.0132 -0.9807 
Eig. Value: -1.2000 -1.6945 -0.8978 
H: 1.5701 0.0526 0.2435 
-0.1250 0.3085 -0.0592 
0.2443 -0.0422 0.3472 
Eig. Value: 1.6185 0.3467 0.2606 
H: 0.2887 0.1036 0.4155 
0.0492 0.4057 0.2693 
0.1476 0.2177 1.3908 
Eig. Value: 0.2187 0.3496 1.5169 
H: 0.3532 -0.2202 0.0837 
-0.1856 1.2885 -0.1716 
0.0521 -0.1007 0.3727 
Eig. Value: 0.2877 1.3527 0.3739 
H: 1.1221 -0.4731 -0.3081 
-0.3663 0.5206 0.1628 
-0.2311 0.1597 0.4166 
Eig. Value: 1.4343 0.2918 0.3332 
O: -1.1516 -0.2849 0.0802 
-0.2619 -2.4710 0.8840 
-0.0361 0.1434 -1.2262 
Eig. Value: -1.1517 -2.7010 -0.9962 
O: -1.2525 0.0444 0.2253 
0.1568 -1.4146 -0.3309 
0.1151 -0.1575 -1.4129 
Eig. Value: -1.2189 -1.7346 -1.1265 
O: -1.2114 -0.1513 -0.1273 
-0.2509 -1.6009 0.1192 
-0.0546 0.1208 -0.9811 
Eig. Value: -1.2001 -1.6944 -0.8989 
H: 0.5931 -0.4398 -0.0712 
-0.6181 1.2872 0.2420 
-0.0860 0.2330 0.3475 
Eig. Value: 0.3467 1.6205 0.2606 
H: 0.4427 0.0395 -0.4402 
-0.0146 0.2517 0.2241 
-0.2626 0.0195 1.3900 
Eig. Value: 0.3496 0.2188 1.5161 
H: 0.8790 0.4893 0.1068 
0.5241 0.7628 0.1580 
0.0610 0.0953 0.3727 
Eig. Value: 1.3529 0.2876 0.3739 
H: 0.3075 -0.1040 0.0128 
0.0025 1.3352 -0.3481 
-0.0227 -0.2801 0.4168 
Eig. Value: 0.2917 1.4344 0.3335 
Atom type 

Dielectric tensors: 

 
Ɛ2.4955 0.0000 0.0000 
0.0000 2.4953 0.0000 
0.0000 0.0000 2.3345 
Eig. Value: 2.4955 2.4952 2.3345 
Refractive index (N): 1.5797 0.0000 0.0000 
0.0000 1.5796 0.0000 
0.0000 0.0000 1.5279 
Eig. Value: 1.5797 1.5796 1.5279 
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