-    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.
     

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.

Choose the polarization of the lasers.

I ∥ 
I ⊥ 
I Total 
Horizontal:
Xmin:
Xmax:
Vertical:
Ymin:
Ymax:
 

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
43
43
43
43
3.591e+39
3.5
4.884e+39
4.8
8.476e+39
8.3
5
63
63
63
63
9.151e+38
0.9
3.618e+38
0.4
1.277e+39
1.3
6
70
71
70
71
7
91
91
91
91
9.068e+38
0.9
1.259e+39
1.2
2.166e+39
2.1
8
94
94
95
95
9
97
97
97
97
1.255e+39
1.2
1.108e+39
1.1
2.362e+39
2.3
10
101
101
101
106
11
106
106
106
107
5.007e+38
0.5
4.609e+38
0.5
9.616e+38
0.9
12
114
114
114
114
7.439e+38
0.7
3.865e+38
0.4
1.130e+39
1.1
13
117
118
121
117
14
121
121
125
121
7.999e+38
0.8
6.652e+38
0.7
1.465e+39
1.4
15
125
129
129
126
16
129
129
131
129
4.347e+38
0.4
4.548e+38
0.4
8.895e+38
0.9
17
135
135
136
136
18
136
136
136
139
1.285e+39
1.3
8.785e+38
0.9
2.164e+39
2.1
19
141
142
145
147
20
147
147
147
154
9.578e+38
0.9
3.166e+38
0.3
1.274e+39
1.3
21
155
155
155
155
3.400e+38
0.3
4.480e+38
0.4
7.880e+38
0.8
22
163
164
164
163
23
166
167
166
168
24
175
175
175
175
8.694e+38
0.9
7.945e+38
0.8
1.664e+39
1.6
25
187
188
196
196
26
196
196
196
200
9.530e+38
0.9
7.219e+38
0.7
1.675e+39
1.6
27
202
205
203
205
28
205
206
205
212
6.250e+38
0.6
2.075e+38
0.2
8.324e+38
0.8
29
217
217
217
217
30
217
231
218
223
1.606e+38
0.2
1.467e+38
0.1
3.072e+38
0.3
31
232
232
232
232
7.948e+38
0.8
5.429e+38
0.5
1.338e+39
1.3
32
234
236
235
239
33
240
240
240
240
6.259e+38
0.6
6.839e+38
0.7
1.310e+39
1.3
34
240
255
251
240
35
270
270
270
270
3.338e+38
0.3
9.555e+37
0.1
4.294e+38
0.4
36
277
289
281
282
37
408
408
408
410
38
410
410
410
410
4.861e+39
4.8
7.149e+39
7.0
1.201e+40
11.8
39
420
420
420
420
4.011e+39
3.9
5.076e+39
5.0
9.087e+39
8.9
40
421
422
422
421
41
431
432
434
432
42
436
436
436
436
5.918e+39
5.8
6.645e+39
6.5
1.256e+40
12.4
43
443
451
459
443
44
466
466
466
466
5.611e+39
5.5
4.191e+39
4.1
9.802e+39
9.6
45
544
544
544
544
46
544
544
544
544
7.615e+39
7.5
8.302e+39
8.2
1.592e+40
15.7
47
560
560
560
560
3.336e+39
3.3
2.484e+39
2.4
5.821e+39
5.7
48
564
565
564
564
49
574
574
578
579
50
579
579
579
579
7.815e+39
7.7
5.801e+39
5.7
1.362e+40
13.4
51
582
582
582
582
3.522e+39
3.5
2.291e+39
2.3
5.814e+39
5.7
52
584
587
587
584
53
587
591
591
589
54
591
596
597
591
6.178e+39
6.1
5.210e+39
5.1
1.139e+40
11.2
55
599
599
602
603
56
603
603
603
607
8.790e+39
8.6
1.175e+40
11.6
2.054e+40
20.2
57
743
752
743
746
58
765
765
765
765
2.683e+39
2.6
4.125e+39
4.1
6.808e+39
6.7
59
819
825
825
825
60
825
828
827
842
1.074e+40
10.6
3.059e+39
3.0
1.380e+40
13.6
61
856
861
867
857
62
879
879
879
879
3.819e+40
37.6
1.435e+39
1.4
3.962e+40
39.0
63
986
986
995
987
64
995
995
997
995
9.999e+40
98.4
1.625e+39
1.6
1.016e+41
100.0
65
1011
1030
1024
1011
66
1030
1030
1030
1030
2.162e+40
21.3
5.069e+38
0.5
2.212e+40
21.8
67
1052
1052
1052
1052
2.080e+40
20.5
2.331e+39
2.3
2.313e+40
22.8
68
1061
1061
1068
1070
69
1161
1163
1163
1176
70
1176
1176
1176
1191
1.734e+40
17.1
9.655e+38
1.0
1.831e+40
18.0
71
1199
1202
1202
1202
72
1202
1209
1205
1208
7.787e+39
7.7
7.873e+39
7.7
1.566e+40
15.4
73
1217
1223
1230
1217
74
1230
1230
1245
1230
2.410e+39
2.4
2.321e+39
2.3
4.731e+39
4.7
75
1266
1268
1268
1268
76
1268
1285
1269
1268
3.964e+39
3.9
5.398e+39
5.3
9.362e+39
9.2
77
1321
1325
1325
1325
78
1325
1346
1349
1332
4.469e+39
4.4
4.413e+39
4.3
8.881e+39
8.7
79
1387
1387
1387
1387
2.463e+39
2.4
1.602e+39
1.6
4.065e+39
4.0
80
1406
1407
1406
1413
81
2116
2116
2116
2116
6.394e+40
62.9
2.106e+40
20.7
8.501e+40
83.7
82
2152
2168
2266
2152
83
3097
3098
3097
3098
84
3098
3117
3098
3113
4.372e+40
43.0
1.123e+40
11.0
5.495e+40
54.1
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.