-    SODIUM HYDROGEN SULFATE     -    NaHSO4

 

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:  2  P-1 
Lattice parameters (Å):  6.7080  6.9950  7.1140 
Angles (°):  75.53  84.09  87.57 

Symmetry (theoretical): 

Space group:  2  P-1 
Lattice parameters (Å):  6.3304  6.7206  7.6271 
Angles (°):  83.51  92.04  86.33 

Cell contents: 

Number of atoms:  28 
Number of atom types:  4 
Chemical composition:  0 

Atomic positions (theoretical):

Na:  0.4750  0.3438  0.6698 
Na:  0.8312  0.1599  0.3572 
S:  0.3610  0.1611  0.2977 
S:  0.9646  0.3329  0.7668 
O:  0.2670  0.2440  0.1097 
O:  0.4784  0.3222  0.3600 
O:  0.1857  0.1133  0.4081 
O:  0.5032  0.9907  0.2716 
O:  0.8264  0.3975  0.9054 
O:  0.1388  0.4600  0.7379 
O:  0.0625  0.1199  0.8450 
O:  0.8405  0.3018  0.6125 
H:  0.1492  0.1368  0.9567 
H:  0.2203  0.4055  0.1009 
Na:  0.5250  0.6562  0.3302 
Na:  0.1688  0.8401  0.6428 
S:  0.6390  0.8389  0.7023 
S:  0.0354  0.6671  0.2332 
O:  0.7330  0.7560  0.8903 
O:  0.5216  0.6778  0.6400 
O:  0.8143  0.8867  0.5919 
O:  0.4968  0.0093  0.7284 
O:  0.1736  0.6025  0.0946 
O:  0.8612  0.5400  0.2621 
O:  0.9375  0.8801  0.1550 
O:  0.1595  0.6982  0.3875 
H:  0.8508  0.8632  0.0433 
H:  0.7797  0.5945  0.8991 
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): 

Na: 1.2144 -0.0235 0.0582 
0.0654 1.1351 0.0322 
0.0524 0.0550 0.9983 
Eig. Value: 1.2374 1.1345 0.9760 
Na: 1.2225 0.1184 -0.0264 
0.0228 1.1202 0.0211 
-0.0602 -0.0144 1.0961 
Eig. Value: 1.2667 1.0638 1.1083 
S: 3.1971 -0.0885 0.4059 
-0.0908 3.3087 -0.4526 
0.1643 -0.2421 3.2314 
Eig. Value: 2.8363 3.1547 3.7462 
S: 3.0390 -0.1924 0.0119 
-0.3124 3.1829 0.3953 
0.2093 -0.1544 3.1639 
Eig. Value: 2.7807 3.3786 3.2264 
O: -1.0014 0.4140 -0.7308 
0.3057 -1.7310 0.4785 
-0.6026 0.2334 -1.9786 
Eig. Value: -0.6367 -1.4849 -2.5894 
O: -1.3021 -0.4535 -0.3173 
-0.4314 -1.5579 -0.1718 
-0.3084 -0.2826 -1.0571 
Eig. Value: -1.0514 -2.0324 -0.8332 
O: -1.4834 -0.1183 0.3418 
-0.1653 -0.9678 0.2048 
0.4693 0.1016 -1.2181 
Eig. Value: -1.8264 -0.8817 -0.9613 
O: -1.2477 0.4680 0.0234 
0.5450 -1.6133 -0.0554 
0.0096 -0.0101 -0.8434 
Eig. Value: -0.8926 -1.9701 -0.8416 
O: -1.1777 0.5764 0.3874 
0.5579 -1.7570 -0.5154 
0.2810 -0.1883 -1.1680 
Eig. Value: -0.7827 -2.3037 -1.0163 
O: -1.4484 -0.3169 0.1312 
-0.3861 -1.1714 0.0284 
0.1531 0.1482 -0.9226 
Eig. Value: -1.7226 -0.9331 -0.8866 
O: -0.9926 0.2862 -0.4337 
0.3613 -1.5363 0.3478 
-0.5015 0.3571 -1.4030 
Eig. Value: -0.6777 -2.1041 -1.1503 
O: -1.0945 -0.1452 -0.3553 
-0.1431 -0.9249 -0.3107 
-0.4514 -0.2373 -1.4741 
Eig. Value: -0.8548 -0.8039 -1.8348 
H: 0.6427 0.2117 0.4483 
0.0678 0.3928 0.0590 
0.5229 0.3619 1.2610 
Eig. Value: 0.3856 0.3300 1.5809 
H: 0.4321 -0.7366 0.0553 
-0.3969 2.1200 -0.0611 
0.0620 -0.1280 0.3143 
Eig. Value: 0.2464 2.2984 0.3216 
Na: 1.2144 -0.0235 0.0582 
0.0654 1.1351 0.0322 
0.0524 0.0550 0.9983 
Eig. Value: 1.2374 1.1345 0.9760 
Na: 1.2225 0.1184 -0.0264 
0.0228 1.1202 0.0211 
-0.0602 -0.0144 1.0961 
Eig. Value: 1.2667 1.0638 1.1083 
S: 3.1971 -0.0885 0.4059 
-0.0908 3.3087 -0.4526 
0.1643 -0.2421 3.2314 
Eig. Value: 2.8363 3.1547 3.7462 
S: 3.0390 -0.1924 0.0119 
-0.3124 3.1829 0.3953 
0.2093 -0.1544 3.1639 
Eig. Value: 2.7807 3.3786 3.2264 
O: -1.0014 0.4140 -0.7308 
0.3057 -1.7310 0.4785 
-0.6026 0.2334 -1.9786 
Eig. Value: -0.6367 -1.4849 -2.5894 
O: -1.3021 -0.4535 -0.3173 
-0.4314 -1.5579 -0.1718 
-0.3084 -0.2826 -1.0571 
Eig. Value: -1.0514 -2.0324 -0.8332 
O: -1.4834 -0.1183 0.3418 
-0.1653 -0.9678 0.2048 
0.4693 0.1016 -1.2181 
Eig. Value: -1.8264 -0.8817 -0.9613 
O: -1.2477 0.4680 0.0234 
0.5450 -1.6133 -0.0554 
0.0096 -0.0101 -0.8434 
Eig. Value: -0.8926 -1.9701 -0.8416 
O: -1.1777 0.5764 0.3874 
0.5579 -1.7570 -0.5154 
0.2810 -0.1883 -1.1680 
Eig. Value: -0.7827 -2.3037 -1.0163 
O: -1.4484 -0.3169 0.1312 
-0.3861 -1.1714 0.0284 
0.1531 0.1482 -0.9226 
Eig. Value: -1.7226 -0.9331 -0.8866 
O: -0.9926 0.2862 -0.4337 
0.3613 -1.5363 0.3478 
-0.5015 0.3571 -1.4030 
Eig. Value: -0.6777 -2.1041 -1.1503 
O: -1.0945 -0.1452 -0.3553 
-0.1431 -0.9249 -0.3107 
-0.4514 -0.2373 -1.4741 
Eig. Value: -0.8548 -0.8039 -1.8348 
H: 0.6427 0.2117 0.4483 
0.0678 0.3928 0.0590 
0.5229 0.3619 1.2610 
Eig. Value: 0.3856 0.3300 1.5809 
H: 0.4321 -0.7366 0.0553 
-0.3969 2.1200 -0.0611 
0.0620 -0.1280 0.3143 
Eig. Value: 0.2464 2.2984 0.3216 
Atom type  X  Y  Z 

Dielectric tensors: 

 X Y Z 
Ɛ∞: 2.1911 0.0000 0.0761 
0.0000 2.2862 0.0000 
0.0761 0.0000 2.2359 
Eig. Value: 2.1342 2.2858 2.2932 
Refractive index (N): 1.4803 0.0000 0.2758 
0.0000 1.5120 0.0000 
0.2758 0.0000 1.4953 
Eig. Value: 1.4609 1.5119 1.5143 
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