-    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:  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):  6.5892  6.7538  7.1295 
Angles (°):  71.55  84.37  90.61 

Cell contents: 

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

Atomic positions (theoretical):

Na:  0.4480  0.2867  0.7331 
Na:  0.8712  0.1196  0.2912 
S:  0.3875  0.2044  0.2857 
S:  0.9704  0.3316  0.7925 
O:  0.3508  0.3297  0.0657 
O:  0.4715  0.3527  0.3713 
O:  0.1914  0.1119  0.3888 
O:  0.5320  0.0524  0.2611 
O:  0.8567  0.3389  0.9753 
O:  0.0855  0.5319  0.6912 
O:  0.1032  0.1597  0.8184 
O:  0.8051  0.3118  0.6614 
H:  0.2703  0.4613  0.0542 
H:  0.8520  0.3864  0.5074 
Na:  0.5520  0.7133  0.2669 
Na:  0.1288  0.8804  0.7088 
S:  0.6125  0.7956  0.7143 
S:  0.0296  0.6684  0.2075 
O:  0.6492  0.6703  0.9343 
O:  0.5285  0.6473  0.6287 
O:  0.8086  0.8881  0.6112 
O:  0.4680  0.9476  0.7389 
O:  0.1433  0.6611  0.0247 
O:  0.9145  0.4681  0.3088 
O:  0.8968  0.8403  0.1816 
O:  0.1949  0.6882  0.3386 
H:  0.7297  0.5387  0.9458 
H:  0.1480  0.6136  0.4926 
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.
     

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
44
44
44
46
5
51
51
51
51
3.156e+39
3.7
3.555e+39
4.1
6.710e+39
7.8
6
74
74
74
74
1.195e+39
1.4
4.882e+38
0.6
1.683e+39
1.9
7
76
77
76
76
8
90
90
90
90
1.467e+39
1.7
1.405e+39
1.6
2.871e+39
3.3
9
94
94
94
95
10
104
105
104
105
11
105
105
105
106
1.016e+39
1.2
1.380e+39
1.6
2.396e+39
2.8
12
113
113
113
113
7.965e+38
0.9
1.027e+39
1.2
1.823e+39
2.1
13
118
118
118
118
1.198e+39
1.4
2.250e+38
0.3
1.423e+39
1.6
14
124
124
124
124
15
124
124
124
132
7.040e+38
0.8
6.084e+38
0.7
1.312e+39
1.5
16
136
136
136
140
17
140
140
140
141
2.279e+39
2.6
1.143e+39
1.3
3.422e+39
4.0
18
141
144
145
141
19
149
149
149
149
9.838e+38
1.1
1.169e+38
0.1
1.101e+39
1.3
20
152
152
152
152
7.744e+38
0.9
7.166e+38
0.8
1.491e+39
1.7
21
152
153
152
155
22
157
157
157
157
7.840e+38
0.9
6.064e+38
0.7
1.390e+39
1.6
23
180
180
180
180
5.057e+37
0.1
5.516e+37
0.1
1.057e+38
0.1
24
189
192
193
192
25
194
199
199
198
26
199
205
199
199
1.017e+38
0.1
9.901e+37
0.1
2.007e+38
0.2
27
205
207
205
205
6.280e+38
0.7
5.191e+38
0.6
1.147e+39
1.3
28
210
212
211
214
29
221
221
221
221
1.626e+38
0.2
1.560e+38
0.2
3.185e+38
0.4
30
222
228
229
228
31
234
234
234
234
4.921e+38
0.6
6.196e+38
0.7
1.112e+39
1.3
32
240
241
244
240
33
245
245
245
245
9.482e+37
0.1
1.189e+38
0.1
2.138e+38
0.2
34
246
267
264
248
35
279
279
279
279
5.984e+38
0.7
7.197e+38
0.8
1.318e+39
1.5
36
297
299
298
303
37
420
421
421
421
38
421
421
421
421
4.688e+39
5.4
4.466e+39
5.2
9.154e+39
10.6
39
424
424
424
424
6.514e+39
7.5
5.017e+39
5.8
1.153e+40
13.3
40
425
425
426
425
41
433
433
433
433
4.903e+39
5.7
7.883e+39
9.1
1.279e+40
14.8
42
442
445
443
442
43
450
450
450
450
5.706e+39
6.6
4.559e+39
5.3
1.027e+40
11.9
44
462
462
468
468
45
552
552
552
552
4.991e+39
5.8
4.332e+39
5.0
9.324e+39
10.8
46
568
569
572
571
47
574
574
574
574
48
578
578
578
578
6.032e+39
7.0
4.562e+39
5.3
1.059e+40
12.3
49
579
579
579
579
4.274e+39
4.9
2.322e+39
2.7
6.596e+39
7.6
50
582
583
582
583
51
583
586
583
583
4.347e+39
5.0
5.906e+39
6.8
1.025e+40
11.9
52
587
594
594
587
53
595
598
596
598
54
598
598
598
604
5.617e+39
6.5
6.523e+39
7.5
1.214e+40
14.0
55
604
604
604
605
5.428e+39
6.3
3.669e+39
4.2
9.097e+39
10.5
56
632
633
634
644
57
806
812
809
807
58
828
828
828
828
8.997e+39
10.4
5.529e+38
0.6
9.550e+39
11.0
59
844
852
846
858
60
877
877
877
877
1.724e+40
19.9
1.793e+39
2.1
1.903e+40
22.0
61
909
909
909
909
4.649e+39
5.4
3.348e+39
3.9
7.997e+39
9.3
62
915
917
915
923
63
944
944
944
944
1.797e+40
20.8
1.359e+39
1.6
1.933e+40
22.4
64
968
969
972
969
65
986
986
986
986
5.859e+40
67.8
9.581e+38
1.1
5.954e+40
68.9
66
1044
1047
1046
1046
67
1052
1052
1052
1052
8.373e+40
96.9
2.706e+39
3.1
8.644e+40
100.0
68
1085
1088
1089
1096
69
1131
1138
1138
1161
70
1161
1161
1161
1177
4.092e+39
4.7
2.674e+39
3.1
6.766e+39
7.8
71
1195
1200
1209
1196
72
1216
1216
1216
1216
4.197e+39
4.9
3.233e+39
3.7
7.429e+39
8.6
73
1225
1233
1233
1229
74
1233
1257
1245
1233
5.534e+39
6.4
7.676e+39
8.9
1.321e+40
15.3
75
1263
1270
1270
1265
76
1270
1281
1297
1270
4.519e+39
5.2
3.292e+39
3.8
7.811e+39
9.0
77
1325
1333
1327
1325
78
1333
1335
1333
1333
1.023e+39
1.2
9.704e+38
1.1
1.993e+39
2.3
79
1344
1349
1344
1362
80
1395
1395
1395
1395
1.045e+39
1.2
9.376e+38
1.1
1.982e+39
2.3
81
2100
2100
2100
2100
3.639e+40
42.1
1.135e+40
13.1
4.774e+40
55.2
82
2253
2256
2253
2382
83
2725
2725
2725
2725
5.129e+40
59.3
2.216e+40
25.6
7.345e+40
85.0
84
2730
2756
2778
2736
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.