-    SODIUM HYDROGEN SULFATE     -    NaHSO4

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 78939 

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):  6.7080  6.9950  7.1140 
Angles (°):  75.53  84.09  87.57 

Symmetry (theoretical): 

Space group:  P-1 
Lattice parameters (Å):  6.4416  6.7065  6.8493 
Angles (°):  81.27  86.91  85.09 

Cell contents: 

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

Atomic positions (theoretical):

Na:  0.4466  0.3248  0.6820 
Na:  0.8503  0.1944  0.3200 
S:  0.3846  0.1878  0.2638 
S:  0.9421  0.3147  0.7739 
O:  0.3115  0.2794  0.0495 
O:  0.4953  0.3442  0.3318 
O:  0.1989  0.1432  0.3845 
O:  0.5243  0.0142  0.2336 
O:  0.8295  0.3616  0.9573 
O:  0.0972  0.4555  0.7071 
O:  0.0662  0.1046  0.8336 
O:  0.8013  0.2793  0.6301 
H:  0.1723  0.1256  0.9293 
H:  0.2457  0.4315  0.0464 
Na:  0.5534  0.6752  0.3180 
Na:  0.1497  0.8056  0.6800 
S:  0.6154  0.8122  0.7362 
S:  0.0579  0.6853  0.2261 
O:  0.6885  0.7206  0.9505 
O:  0.5047  0.6558  0.6682 
O:  0.8011  0.8568  0.6155 
O:  0.4757  0.9858  0.7664 
O:  0.1705  0.6384  0.0427 
O:  0.9028  0.5445  0.2929 
O:  0.9338  0.8954  0.1664 
O:  0.1987  0.7207  0.3699 
H:  0.8277  0.8744  0.0707 
H:  0.7543  0.5685  0.9536 
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): 

Na: 1.2006 -0.0246 0.0330 
0.0606 1.1093 0.0379 
0.0136 0.0629 1.1225 
Eig. Value: 1.2175 1.0651 1.1498 
Na: 1.1973 0.1108 0.0061 
0.0418 1.1289 0.0304 
-0.0438 -0.0576 1.1703 
Eig. Value: 1.2532 1.0795 1.1638 
S: 3.2850 -0.1181 0.3056 
-0.1161 3.3344 -0.2856 
-0.0115 -0.1038 3.1156 
Eig. Value: 3.1903 3.5625 2.9822 
S: 3.1923 -0.2463 -0.1023 
-0.2073 3.2076 0.3963 
0.2053 -0.0184 3.1721 
Eig. Value: 2.8724 3.4687 3.2309 
O: -1.1384 0.3668 -0.6197 
0.3334 -1.6695 0.3813 
-0.4874 0.1699 -1.7381 
Eig. Value: -0.7752 -1.4362 -2.3346 
O: -1.3560 -0.4574 -0.2842 
-0.4573 -1.5403 -0.2010 
-0.2282 -0.2724 -1.0484 
Eig. Value: -1.0074 -2.0358 -0.9015 
O: -1.5052 -0.0849 0.3599 
-0.0994 -0.9476 0.1332 
0.4823 0.0603 -1.1927 
Eig. Value: -1.8178 -0.9438 -0.8838 
O: -1.2534 0.4888 0.0754 
0.5574 -1.6752 -0.1017 
0.0764 -0.0673 -0.8413 
Eig. Value: -0.9036 -2.0389 -0.8274 
O: -1.1116 0.4911 0.4323 
0.4341 -1.6246 -0.5371 
0.2962 -0.2477 -1.4467 
Eig. Value: -0.8054 -2.2441 -1.1333 
O: -1.3659 -0.2677 0.1859 
-0.4008 -1.2217 0.1025 
0.1789 0.1779 -1.0129 
Eig. Value: -1.7115 -0.9536 -0.9355 
O: -1.2688 0.4072 -0.3611 
0.4656 -1.5484 0.2114 
-0.4393 0.2347 -1.0205 
Eig. Value: -1.0812 -2.0421 -0.7143 
O: -1.2804 -0.2056 -0.3785 
-0.1961 -0.9347 -0.2515 
-0.4682 -0.2189 -1.3087 
Eig. Value: -1.8252 -0.8211 -0.8775 
H: 0.8448 0.2327 0.3120 
0.0599 0.4980 0.0973 
0.3865 0.3069 0.7391 
Eig. Value: 1.2265 0.4836 0.3718 
H: 0.5599 -0.6928 0.0354 
-0.4759 1.8836 -0.0132 
0.0393 -0.0266 0.2897 
Eig. Value: 0.3513 2.1052 0.2766 
Na: 1.2006 -0.0246 0.0330 
0.0606 1.1093 0.0379 
0.0136 0.0629 1.1225 
Eig. Value: 1.2175 1.0651 1.1498 
Na: 1.1973 0.1108 0.0061 
0.0418 1.1289 0.0304 
-0.0438 -0.0576 1.1703 
Eig. Value: 1.2532 1.0795 1.1638 
S: 3.2850 -0.1181 0.3056 
-0.1161 3.3344 -0.2856 
-0.0115 -0.1038 3.1156 
Eig. Value: 3.1903 3.5625 2.9822 
S: 3.1923 -0.2463 -0.1023 
-0.2073 3.2076 0.3963 
0.2053 -0.0184 3.1721 
Eig. Value: 2.8724 3.4687 3.2309 
O: -1.1384 0.3668 -0.6197 
0.3334 -1.6695 0.3813 
-0.4874 0.1699 -1.7381 
Eig. Value: -0.7752 -1.4362 -2.3346 
O: -1.3560 -0.4574 -0.2842 
-0.4573 -1.5403 -0.2010 
-0.2282 -0.2724 -1.0484 
Eig. Value: -1.0074 -2.0358 -0.9015 
O: -1.5052 -0.0849 0.3599 
-0.0994 -0.9476 0.1332 
0.4823 0.0603 -1.1927 
Eig. Value: -1.8178 -0.9438 -0.8838 
O: -1.2534 0.4888 0.0754 
0.5574 -1.6752 -0.1017 
0.0764 -0.0673 -0.8413 
Eig. Value: -0.9036 -2.0389 -0.8274 
O: -1.1116 0.4911 0.4323 
0.4341 -1.6246 -0.5371 
0.2962 -0.2477 -1.4467 
Eig. Value: -0.8054 -2.2441 -1.1333 
O: -1.3659 -0.2677 0.1859 
-0.4008 -1.2217 0.1025 
0.1789 0.1779 -1.0129 
Eig. Value: -1.7115 -0.9536 -0.9355 
O: -1.2688 0.4072 -0.3611 
0.4656 -1.5484 0.2114 
-0.4393 0.2347 -1.0205 
Eig. Value: -1.0812 -2.0421 -0.7143 
O: -1.2804 -0.2056 -0.3785 
-0.1961 -0.9347 -0.2515 
-0.4682 -0.2189 -1.3087 
Eig. Value: -1.8252 -0.8211 -0.8775 
H: 0.8448 0.2327 0.3120 
0.0599 0.4980 0.0973 
0.3865 0.3069 0.7391 
Eig. Value: 1.2265 0.4836 0.3718 
H: 0.5599 -0.6928 0.0354 
-0.4759 1.8836 -0.0132 
0.0393 -0.0266 0.2897 
Eig. Value: 0.3513 2.1052 0.2766 
Atom type 

Dielectric tensors: 

 
Ɛ2.3729 0.0000 0.0527 
0.0000 2.4199 0.0196 
0.0527 0.0196 2.3356 
Eig. Value: 2.4034 2.4287 2.2963 
Refractive index (N): 1.5404 0.0000 0.2295 
0.0000 1.5556 0.1401 
0.2295 0.1401 1.5283 
Eig. Value: 1.5503 1.5584 1.5154 
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