-    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.
     

Powder Raman 

Powder Raman spectrum

The intensity of the Raman peaks is computed within the density-functional perturbation theory. The intensity depends on the temperature (for now fixed at 300K), frequency of the input laser (for now fixed at 21834 cm-1, frequency of the phonon mode and the Raman tensor. The Raman tensor represents the derivative of the dielectric tensor during the atomic displacement that corresponds to the phonon vibration. The Raman tensor is related to the polarizability of a specific phonon mode.

Horizontal:
Xmin:
Xmax:
Vertical:
Ymin:
Ymax:
 
Choose the polarization of the lasers.
I ∥ 
I ⊥ 
I Total 

Data about the phonon modes

Frequency of the transverse (TO) and longitudinal (LO) phonon modes in the zone-center. The longitudinal modes are computed along the three cartesian directions. You can visualize the atomic displacement pattern corresponding to each phonon by clicking on the appropriate cell in the table below.

1
0
0
0
0
2
0
0
0
0
3
0
0
0
0
4
51
51
51
51
5.144e+38
0.7
4.961e+38
0.7
1.011e+39
1.4
5
53
53
53
53
8.448e+38
1.1
8.293e+38
1.1
1.674e+39
2.3
6
63
63
63
63
5.784e+38
0.8
3.687e+38
0.5
9.471e+38
1.3
7
64
64
64
64
8
65
65
65
65
1.166e+39
1.6
1.087e+39
1.5
2.253e+39
3.0
9
70
70
70
70
10
73
73
73
73
1.147e+39
1.5
9.581e+38
1.3
2.105e+39
2.8
11
78
78
78
78
12
83
83
83
83
5.500e+38
0.7
3.851e+38
0.5
9.351e+38
1.3
13
89
89
89
89
1.259e+39
1.7
1.133e+39
1.5
2.393e+39
3.2
14
90
90
90
90
1.639e+39
2.2
7.801e+38
1.1
2.419e+39
3.3
15
92
93
92
92
16
96
96
96
96
2.089e+38
0.3
2.924e+38
0.4
5.013e+38
0.7
17
98
98
98
99
18
100
100
100
100
19
106
107
106
106
20
109
109
109
109
3.308e+39
4.5
2.023e+39
2.7
5.331e+39
7.2
21
113
113
113
113
7.638e+38
1.0
7.490e+38
1.0
1.513e+39
2.0
22
116
116
116
116
23
120
120
120
120
4.754e+38
0.6
3.842e+38
0.5
8.597e+38
1.2
24
123
123
123
124
25
126
126
126
126
8.157e+38
1.1
7.417e+38
1.0
1.557e+39
2.1
26
133
135
133
134
27
139
139
139
139
1.365e+38
0.2
1.534e+38
0.2
2.899e+38
0.4
28
140
145
140
148
29
164
164
164
164
2.190e+38
0.3
2.398e+38
0.3
4.589e+38
0.6
30
168
169
177
169
31
179
180
180
180
32
180
181
180
182
4.400e+38
0.6
1.693e+38
0.2
6.093e+38
0.8
33
184
187
189
196
34
196
196
196
196
6.187e+38
0.8
9.578e+38
1.3
1.576e+39
2.1
35
206
206
206
206
5.471e+38
0.7
7.862e+38
1.1
1.333e+39
1.8
36
208
210
210
209
37
223
223
223
223
1.036e+39
1.4
1.178e+39
1.6
2.215e+39
3.0
38
227
232
229
227
39
232
242
232
232
7.611e+38
1.0
9.462e+38
1.3
1.707e+39
2.3
40
242
242
242
242
3.376e+38
0.5
2.572e+38
0.3
5.947e+38
0.8
41
242
250
243
245
42
257
261
266
262
43
387
387
387
388
44
388
388
388
389
1.853e+39
2.5
1.764e+39
2.4
3.617e+39
4.9
45
394
394
394
394
3.227e+39
4.4
2.210e+39
3.0
5.437e+39
7.3
46
394
394
394
395
47
402
402
402
402
1.674e+39
2.3
1.646e+39
2.2
3.320e+39
4.5
48
405
406
407
408
49
438
438
439
439
50
439
439
440
441
6.193e+39
8.4
9.794e+39
13.2
1.599e+40
21.6
51
442
442
442
442
6.408e+39
8.7
6.960e+39
9.4
1.337e+40
18.1
52
448
448
449
448
53
454
455
454
457
54
476
476
476
476
6.819e+39
9.2
7.533e+39
10.2
1.435e+40
19.4
55
536
536
536
537
56
537
537
537
538
3.962e+39
5.4
5.696e+39
7.7
9.659e+39
13.0
57
538
540
540
540
58
540
542
542
541
2.055e+39
2.8
2.906e+39
3.9
4.962e+39
6.7
59
543
544
544
544
60
544
544
544
545
3.967e+39
5.4
4.672e+39
6.3
8.639e+39
11.7
61
547
548
549
549
62
551
551
551
551
4.336e+39
5.9
2.200e+39
3.0
6.535e+39
8.8
63
553
553
553
553
5.027e+39
6.8
8.241e+39
11.1
1.327e+40
17.9
64
556
559
557
559
65
559
559
559
560
1.490e+39
2.0
1.469e+39
2.0
2.958e+39
4.0
66
564
567
565
565
67
567
567
567
567
5.563e+39
7.5
4.275e+39
5.8
9.838e+39
13.3
68
569
571
569
570
69
576
578
578
576
70
578
580
580
578
5.118e+39
6.9
4.308e+39
5.8
9.426e+39
12.7
71
600
610
600
600
72
610
611
610
610
3.519e+39
4.8
5.530e+39
7.5
9.049e+39
12.2
73
816
817
816
818
74
818
818
818
823
7.081e+38
1.0
1.220e+38
0.2
8.301e+38
1.1
75
836
839
837
837
76
839
841
839
839
3.135e+38
0.4
2.116e+38
0.3
5.250e+38
0.7
77
886
891
887
886
78
898
898
898
898
79
898
898
898
898
1.415e+40
19.1
4.189e+38
0.6
1.456e+40
19.7
80
904
904
904
904
2.001e+39
2.7
2.321e+38
0.3
2.233e+39
3.0
81
908
908
908
908
5.588e+39
7.5
3.277e+38
0.4
5.916e+39
8.0
82
914
914
914
915
83
915
916
917
917
84
917
917
919
919
1.300e+40
17.6
3.729e+38
0.5
1.337e+40
18.1
85
935
938
935
935
86
942
942
942
942
5.853e+40
79.1
4.057e+38
0.5
5.894e+40
79.6
87
957
957
957
957
4.883e+40
66.0
9.321e+38
1.3
4.976e+40
67.2
88
972
974
974
974
89
974
983
977
981
90
984
984
984
984
1.987e+39
2.7
7.782e+38
1.1
2.765e+39
3.7
91
990
997
993
991
92
1003
1003
1003
1003
5.891e+39
8.0
5.333e+38
0.7
6.424e+39
8.7
93
1015
1015
1015
1015
1.426e+39
1.9
3.820e+38
0.5
1.808e+39
2.4
94
1029
1041
1032
1029
95
1043
1043
1072
1072
96
1072
1072
1084
1116
1.009e+40
13.6
4.073e+39
5.5
1.416e+40
19.1
97
1148
1148
1148
1148
8.829e+39
11.9
1.858e+39
2.5
1.069e+40
14.4
98
1150
1151
1154
1169
99
1170
1170
1179
1173
100
1184
1184
1184
1184
1.329e+40
18.0
1.630e+39
2.2
1.492e+40
20.2
101
1228
1229
1228
1229
102
1234
1234
1234
1234
4.175e+39
5.6
2.832e+39
3.8
7.007e+39
9.5
103
1236
1236
1236
1236
1.001e+39
1.4
1.169e+39
1.6
2.170e+39
2.9
104
1239
1249
1239
1242
105
1267
1267
1268
1268
106
1270
1270
1270
1270
1.585e+39
2.1
7.530e+38
1.0
2.338e+39
3.2
107
1275
1275
1275
1275
1.029e+39
1.4
6.991e+38
0.9
1.728e+39
2.3
108
1277
1277
1277
1277
109
1300
1300
1300
1300
110
1300
1308
1308
1300
4.870e+39
6.6
2.474e+39
3.3
7.345e+39
9.9
111
1319
1319
1319
1319
2.329e+39
3.1
1.778e+39
2.4
4.107e+39
5.5
112
1319
1320
1321
1319
113
1341
1341
1341
1341
1.807e+39
2.4
1.134e+39
1.5
2.940e+39
4.0
114
1343
1347
1350
1349
115
1350
1358
1362
1358
116
1362
1362
1368
1362
2.303e+38
0.3
3.710e+38
0.5
6.013e+38
0.8
117
2272
2278
2275
2272
118
2278
2340
2278
2278
3.098e+40
41.9
4.304e+40
58.1
7.403e+40
100.0
119
2417
2417
2417
2417
5.322e+40
71.9
6.916e+39
9.3
6.013e+40
81.2
120
2489
2492
2545
2495
121
2558
2559
2559
2559
122
2559
2581
2567
2560
2.839e+40
38.3
4.491e+40
60.7
7.329e+40
99.0
123
2581
2596
2588
2596
124
2596
2644
2596
2666
1.229e+40
16.6
1.599e+40
21.6
2.828e+40
38.2
125
2788
2788
2788
2788
5.552e+40
75.0
5.360e+39
7.2
6.088e+40
82.2
126
2810
2811
2831
2821
No.  Char.  ω TO  ω LOx  ω LOy  ω LOz  I ∥  I ⊥  I Total 
You can define the size of the supercell for the visualization of the vibration.
Nx: 
Ny: 
Nz: 
Normalized
Raw
Options for intensity.