-    NaHSO4(H2SO4)2     -    NaHSO4(H2SO4)2

Theoretical atomic positions and lattice parameters at experimental volum from ICSD database; code 78764 

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):  5.0840  8.7460  11.7650 
Angles (°):  68.86  88.44  88.97 

Symmetry (theoretical): 

Space group:  P-1 
Lattice parameters (Å):  5.0366  9.0821  11.6358 
Angles (°):  66.43  88.60  89.16 

Cell contents: 

Number of atoms:  42 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Na:  0.8884  0.4658  0.3565 
S:  0.1802  0.1924  0.2166 
S:  0.3629  0.2374  0.5482 
S:  0.3661  0.6303  0.1304 
O:  0.1230  0.2289  0.0827 
O:  0.0269  0.2919  0.2623 
O:  0.1464  0.0189  0.2904 
O:  0.4770  0.2191  0.2212 
O:  0.5745  0.2773  0.4575 
O:  0.1735  0.3622  0.5377 
O:  0.4699  0.1794  0.6812 
O:  0.2214  0.0931  0.5416 
O:  0.5613  0.5056  0.1917 
O:  0.1624  0.6544  0.2083 
O:  0.5097  0.7887  0.0634 
O:  0.2501  0.5862  0.0284 
H:  0.5184  0.3367  0.2094 
H:  0.6258  0.0997  0.6953 
H:  0.0739  0.0468  0.6088 
H:  0.6616  0.7828  0.0027 
H:  0.0948  0.6628  0.9806 
Na:  0.1116  0.5342  0.6435 
S:  0.8198  0.8076  0.7834 
S:  0.6371  0.7626  0.4518 
S:  0.6339  0.3697  0.8696 
O:  0.8770  0.7711  0.9173 
O:  0.9731  0.7081  0.7377 
O:  0.8536  0.9811  0.7096 
O:  0.5230  0.7809  0.7788 
O:  0.4255  0.7227  0.5425 
O:  0.8265  0.6378  0.4623 
O:  0.5301  0.8206  0.3188 
O:  0.7786  0.9069  0.4584 
O:  0.4387  0.4944  0.8083 
O:  0.8376  0.3456  0.7917 
O:  0.4903  0.2113  0.9366 
O:  0.7499  0.4138  0.9716 
H:  0.4816  0.6633  0.7906 
H:  0.3742  0.9003  0.3047 
H:  0.9261  0.9532  0.3912 
H:  0.3384  0.2172  0.9973 
H:  0.9052  0.3372  0.0194 
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: 1.2047 0.0013 -0.0264 
-0.0985 1.1394 0.0743 
-0.0446 -0.0152 1.2006 
Eig. Value: 1.2634 1.1122 1.1690 
S: 2.8108 0.0163 0.0844 
0.4043 3.3208 -0.5352 
0.0028 -0.4331 3.8940 
Eig. Value: 2.6902 3.1622 4.1733 
S: 3.2086 0.1993 0.3197 
-0.0541 3.2256 -0.1959 
-0.0682 -0.2066 3.2453 
Eig. Value: 3.2776 2.9561 3.4457 
S: 3.1018 0.4872 -0.0320 
-0.2793 3.0680 -0.1859 
0.0257 -0.0685 3.3624 
Eig. Value: 3.1615 2.9557 3.4150 
O: -1.4010 0.3091 -0.2055 
0.1177 -0.7777 0.0500 
-0.2612 -0.1397 -2.4973 
Eig. Value: -1.4266 -0.7045 -2.5449 
O: -1.0753 0.4564 0.1830 
0.2474 -1.3293 -0.1441 
0.1549 -0.1954 -1.0181 
Eig. Value: -0.8154 -1.6631 -0.9442 
O: -1.2141 0.1508 0.2602 
-0.0154 -1.8945 0.8897 
0.1839 1.0018 -1.5287 
Eig. Value: -1.2927 -2.6804 -0.6641 
O: -1.6365 -0.4757 0.0468 
-0.6071 -1.4079 0.1254 
0.0848 0.2509 -0.7604 
Eig. Value: -2.0972 -1.0087 -0.6989 
O: -1.2718 -0.0250 0.3414 
-0.0154 -0.7769 0.0774 
0.5223 0.0599 -1.3218 
Eig. Value: -0.8746 -0.7624 -1.7336 
O: -1.2268 0.4201 -0.0763 
0.5463 -1.5105 0.0454 
-0.0684 0.1133 -0.8559 
Eig. Value: -0.8693 -1.8833 -0.8405 
O: -1.2608 0.3052 -0.6939 
0.3947 -0.9767 0.1660 
-0.6946 0.2483 -1.5737 
Eig. Value: -0.9423 -0.6247 -2.2442 
O: -1.3638 -0.6541 0.3195 
-0.7602 -1.4500 0.3089 
0.3519 0.1842 -0.9689 
Eig. Value: -0.6677 -2.2470 -0.8681 
O: -1.1523 0.1074 -0.2298 
0.4560 -1.6786 0.4191 
-0.3568 0.5074 -1.0804 
Eig. Value: -1.0497 -2.0928 -0.7687 
O: -1.1811 0.1356 0.3354 
0.2802 -0.9021 -0.2158 
0.3958 -0.2184 -1.1600 
Eig. Value: -1.6560 -0.7785 -0.8087 
O: -1.3570 -0.3733 0.7288 
-0.2913 -1.0568 0.3501 
0.7581 0.2262 -1.3451 
Eig. Value: -2.2552 -0.8987 -0.6049 
O: -1.4025 -0.1078 -0.7255 
-0.0613 -0.8864 -0.2019 
-0.8063 -0.1287 -1.5664 
Eig. Value: -0.7005 -0.8770 -2.2780 
H: 0.4775 0.3929 -0.0672 
0.2293 1.6752 -0.1816 
-0.0745 -0.3861 0.4637 
Eig. Value: 0.4025 1.8145 0.3994 
H: 1.0914 -0.6952 0.2099 
-0.7437 1.0618 -0.1922 
0.5359 -0.4656 0.4199 
Eig. Value: 1.9566 0.3629 0.2535 
H: 1.1468 0.1828 -0.7215 
0.5501 0.4291 -0.5439 
-0.6784 -0.1867 0.9972 
Eig. Value: 1.9514 0.2483 0.3734 
H: 1.1180 -0.3111 -0.7391 
-0.0788 0.3330 0.0796 
-0.8988 0.3758 1.1499 
Eig. Value: 0.3238 0.2706 2.0065 
H: 1.3833 -0.5220 0.6881 
-0.2209 0.3947 -0.1895 
0.9358 -0.5239 0.9437 
Eig. Value: 2.1537 0.2169 0.3511 
Na: 1.2047 0.0013 -0.0264 
-0.0985 1.1394 0.0743 
-0.0446 -0.0152 1.2006 
Eig. Value: 1.2634 1.1122 1.1690 
S: 2.8108 0.0163 0.0844 
0.4043 3.3208 -0.5352 
0.0028 -0.4331 3.8940 
Eig. Value: 2.6902 3.1622 4.1733 
S: 3.2086 0.1993 0.3197 
-0.0541 3.2256 -0.1959 
-0.0682 -0.2066 3.2453 
Eig. Value: 3.2776 2.9561 3.4457 
S: 3.1018 0.4872 -0.0320 
-0.2793 3.0680 -0.1859 
0.0257 -0.0685 3.3624 
Eig. Value: 3.1615 2.9557 3.4150 
O: -1.4010 0.3091 -0.2055 
0.1177 -0.7777 0.0500 
-0.2612 -0.1397 -2.4973 
Eig. Value: -1.4266 -0.7045 -2.5449 
O: -1.0753 0.4564 0.1830 
0.2474 -1.3293 -0.1441 
0.1549 -0.1954 -1.0181 
Eig. Value: -0.8154 -1.6631 -0.9442 
O: -1.2141 0.1508 0.2602 
-0.0154 -1.8945 0.8897 
0.1839 1.0018 -1.5287 
Eig. Value: -1.2927 -2.6804 -0.6641 
O: -1.6365 -0.4757 0.0468 
-0.6071 -1.4079 0.1254 
0.0848 0.2509 -0.7604 
Eig. Value: -2.0972 -1.0087 -0.6989 
O: -1.2718 -0.0250 0.3414 
-0.0154 -0.7769 0.0774 
0.5223 0.0599 -1.3218 
Eig. Value: -0.8746 -0.7624 -1.7336 
O: -1.2268 0.4201 -0.0763 
0.5463 -1.5105 0.0454 
-0.0684 0.1133 -0.8559 
Eig. Value: -0.8693 -1.8833 -0.8405 
O: -1.2608 0.3052 -0.6939 
0.3947 -0.9767 0.1660 
-0.6946 0.2483 -1.5737 
Eig. Value: -0.9423 -0.6247 -2.2442 
O: -1.3638 -0.6541 0.3195 
-0.7602 -1.4500 0.3089 
0.3519 0.1842 -0.9689 
Eig. Value: -0.6677 -2.2470 -0.8681 
O: -1.1523 0.1074 -0.2298 
0.4560 -1.6786 0.4191 
-0.3568 0.5074 -1.0804 
Eig. Value: -1.0497 -2.0928 -0.7687 
O: -1.1811 0.1356 0.3354 
0.2802 -0.9021 -0.2158 
0.3958 -0.2184 -1.1600 
Eig. Value: -1.6560 -0.7785 -0.8087 
O: -1.3570 -0.3733 0.7288 
-0.2913 -1.0568 0.3501 
0.7581 0.2262 -1.3451 
Eig. Value: -2.2552 -0.8987 -0.6049 
O: -1.4025 -0.1078 -0.7255 
-0.0613 -0.8864 -0.2019 
-0.8063 -0.1287 -1.5664 
Eig. Value: -0.7005 -0.8770 -2.2780 
H: 0.4775 0.3929 -0.0672 
0.2293 1.6752 -0.1816 
-0.0745 -0.3861 0.4637 
Eig. Value: 0.4025 1.8145 0.3994 
H: 1.0914 -0.6952 0.2099 
-0.7437 1.0618 -0.1922 
0.5359 -0.4656 0.4199 
Eig. Value: 1.9566 0.3629 0.2535 
H: 1.1468 0.1828 -0.7215 
0.5501 0.4291 -0.5439 
-0.6784 -0.1867 0.9972 
Eig. Value: 1.9514 0.2483 0.3734 
H: 1.1180 -0.3111 -0.7391 
-0.0788 0.3330 0.0796 
-0.8988 0.3758 1.1499 
Eig. Value: 0.3238 0.2706 2.0065 
H: 1.3833 -0.5220 0.6881 
-0.2209 0.3947 -0.1895 
0.9358 -0.5239 0.9437 
Eig. Value: 2.1537 0.2169 0.3511 
Atom type 

Dielectric tensors: 

 
Ɛ2.2097 0.0000 0.0000 
0.0000 2.1629 0.0000 
0.0000 0.0000 2.2083 
Eig. Value: 2.2097 2.1629 2.2083 
Refractive index (N): 1.4865 0.0000 0.0000 
0.0000 1.4707 0.0000 
0.0000 0.0000 1.4860 
Eig. Value: 1.4865 1.4707 1.4860 
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