-    NaMg2(SO3)2(OH)(H2O)     -    NaMg2(SO3)2(OH)(H2O)

 

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):  8.9050  7.8450  6.3150 
Angles (°):  113.28  110.41  98.00 

Symmetry (theoretical): 

Space group:  P-1 
Lattice parameters (Å):  8.8430  7.8219  6.2975 
Angles (°):  112.66  109.65  98.16 

Cell contents: 

Number of atoms:  32 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Mg:  0.5000  0.0000  0.0000 
Mg:  0.5000  0.0000  0.5000 
Mg:  0.1865  0.1763  0.1855 
Na:  0.9099  0.1598  0.5744 
S:  0.8336  0.2898  0.0540 
S:  0.7084  0.7500  0.2410 
O:  0.7137  0.2422  0.1652 
O:  0.2784  0.7594  0.2229 
O:  0.9214  0.1314  0.0220 
O:  0.6283  0.9178  0.2704 
O:  0.1549  0.1736  0.4882 
O:  0.1843  0.2251  0.8947 
O:  0.4253  0.1449  0.2870 
O:  0.2767  0.4851  0.3952 
H:  0.4972  0.2810  0.3844 
H:  0.2694  0.5628  0.3008 
H:  0.2701  0.5661  0.5569 
Mg:  0.8135  0.8237  0.8145 
Na:  0.0901  0.8402  0.4256 
S:  0.1664  0.7102  0.9460 
S:  0.2916  0.2500  0.7590 
O:  0.2863  0.7578  0.8348 
O:  0.7216  0.2406  0.7771 
O:  0.0786  0.8686  0.9780 
O:  0.3717  0.0822  0.7296 
O:  0.8451  0.8264  0.5118 
O:  0.8157  0.7749  0.1053 
O:  0.5747  0.8551  0.7130 
O:  0.7233  0.5149  0.6048 
H:  0.5028  0.7190  0.6156 
H:  0.7306  0.4372  0.6992 
H:  0.7299  0.4339  0.4431 
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: 2.2001 0.1023 0.4134 
0.0749 2.1825 -0.2569 
-0.1375 -0.2460 1.8991 
Eig. Value: 2.2530 2.3300 1.6987 
Mg: 2.2529 0.1303 -0.1767 
-0.2695 1.6900 0.0120 
0.1687 0.1815 2.2681 
Eig. Value: 2.2534 1.6663 2.2914 
Mg: 2.1553 -0.0985 -0.1008 
-0.0809 2.1986 -0.0707 
-0.0934 -0.1802 2.2327 
Eig. Value: 2.2563 1.9865 2.3439 
Na: 1.0949 0.0713 0.0009 
0.0553 1.0205 0.0193 
0.0018 0.0445 1.0766 
Eig. Value: 1.1363 0.9768 1.0788 
S: 2.6815 -0.3721 -0.2557 
-0.3836 1.9620 -0.6108 
-0.3499 -0.5929 2.3729 
Eig. Value: 2.8674 1.3552 2.7938 
S: 2.4067 -0.4659 -0.3203 
-0.4563 1.8026 -0.4314 
-0.3052 -0.4233 2.3767 
Eig. Value: 2.7102 1.2975 2.5784 
O: -2.0120 -0.6786 0.4264 
-0.4324 -1.2340 0.0725 
0.8293 0.3128 -1.3880 
Eig. Value: -2.6373 -0.8791 -1.1176 
O: -0.9923 -0.0427 -0.2825 
0.1483 -1.2740 0.7047 
-0.3885 0.2723 -2.3726 
Eig. Value: -0.8998 -1.1130 -2.6261 
O: -1.8930 1.0422 0.1479 
0.6259 -1.8445 -0.2012 
-0.0468 -0.0220 -1.0367 
Eig. Value: -2.7109 -1.0764 -0.9868 
O: -1.7243 1.0179 0.2149 
0.6203 -1.8062 -0.0095 
0.0654 0.1118 -1.0799 
Eig. Value: -0.8594 -2.5877 -1.1631 
O: -1.0832 -0.0302 -0.2803 
0.1353 -0.9013 0.5081 
-0.3863 0.0171 -2.1986 
Eig. Value: -0.9937 -0.8492 -2.3402 
O: -1.7824 -0.5587 0.5046 
-0.2130 -1.0866 0.1882 
0.8024 0.5616 -1.3444 
Eig. Value: -2.4595 -0.9506 -0.8033 
O: -1.4685 0.0109 0.0301 
0.0746 -1.3090 0.0942 
0.0322 0.0670 -1.3943 
Eig. Value: -1.4816 -1.2479 -1.4423 
O: -1.0169 -0.0253 0.1954 
-0.1620 -1.3703 0.0057 
0.1108 0.0448 -1.4739 
Eig. Value: -0.9540 -1.3697 -1.5374 
H: 0.5155 0.0686 0.0645 
0.0593 0.4507 0.0420 
0.0717 0.0477 0.4699 
Eig. Value: 0.6043 0.4109 0.4210 
H: 0.3327 0.0441 -0.0140 
0.1019 1.0708 -0.3051 
0.0099 -0.4279 0.5965 
Eig. Value: 0.3149 1.2747 0.4104 
H: 0.5594 -0.0996 -0.4495 
0.0045 0.3845 0.1166 
-0.3690 0.1990 1.0794 
Eig. Value: 0.3101 0.3815 1.3317 
Mg: 2.1553 -0.0985 -0.1008 
-0.0809 2.1986 -0.0707 
-0.0934 -0.1802 2.2327 
Eig. Value: 2.2563 1.9865 2.3439 
Na: 1.0949 0.0713 0.0009 
0.0553 1.0205 0.0193 
0.0018 0.0445 1.0766 
Eig. Value: 1.1363 0.9768 1.0788 
S: 2.6815 -0.3721 -0.2557 
-0.3836 1.9620 -0.6108 
-0.3499 -0.5929 2.3729 
Eig. Value: 2.8674 1.3552 2.7938 
S: 2.4067 -0.4659 -0.3203 
-0.4563 1.8026 -0.4314 
-0.3052 -0.4233 2.3767 
Eig. Value: 2.7102 1.2975 2.5784 
O: -2.0120 -0.6786 0.4264 
-0.4324 -1.2340 0.0725 
0.8293 0.3128 -1.3880 
Eig. Value: -2.6373 -0.8791 -1.1176 
O: -0.9923 -0.0427 -0.2825 
0.1483 -1.2740 0.7047 
-0.3885 0.2723 -2.3726 
Eig. Value: -0.8998 -1.1130 -2.6261 
O: -1.8930 1.0422 0.1479 
0.6259 -1.8445 -0.2012 
-0.0468 -0.0220 -1.0367 
Eig. Value: -2.7109 -1.0764 -0.9868 
O: -1.7243 1.0179 0.2149 
0.6203 -1.8062 -0.0095 
0.0654 0.1118 -1.0799 
Eig. Value: -0.8594 -2.5877 -1.1631 
O: -1.0832 -0.0302 -0.2803 
0.1353 -0.9013 0.5081 
-0.3863 0.0171 -2.1986 
Eig. Value: -0.9937 -0.8492 -2.3402 
O: -1.7824 -0.5587 0.5046 
-0.2130 -1.0866 0.1882 
0.8024 0.5616 -1.3444 
Eig. Value: -2.4595 -0.9506 -0.8033 
O: -1.4685 0.0109 0.0301 
0.0746 -1.3090 0.0942 
0.0322 0.0670 -1.3943 
Eig. Value: -1.4816 -1.2479 -1.4423 
O: -1.0169 -0.0253 0.1954 
-0.1620 -1.3703 0.0057 
0.1108 0.0448 -1.4739 
Eig. Value: -0.9540 -1.3697 -1.5374 
H: 0.5155 0.0686 0.0645 
0.0593 0.4507 0.0420 
0.0717 0.0477 0.4699 
Eig. Value: 0.6043 0.4109 0.4210 
H: 0.3327 0.0441 -0.0140 
0.1019 1.0708 -0.3051 
0.0099 -0.4279 0.5965 
Eig. Value: 0.3149 1.2747 0.4104 
H: 0.5594 -0.0996 -0.4495 
0.0045 0.3845 0.1166 
-0.3690 0.1990 1.0794 
Eig. Value: 0.3101 0.3815 1.3317 
Atom type 

Dielectric tensors: 

 
Ɛ2.5869 0.0000 0.0000 
0.0000 2.5239 0.0000 
0.0000 0.0000 2.5912 
Eig. Value: 2.5869 2.5239 2.5912 
Refractive index (N): 1.6084 0.0000 0.0000 
0.0000 1.5887 0.0000 
0.0000 0.0000 1.6097 
Eig. Value: 1.6084 1.5887 1.6097 
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