-    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 1436 

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:  14  P12_1/n1 
Lattice parameters (Å):  8.7590  7.5000  5.1470 
Angles (°):  90.0  99.49  90.0 

Symmetry (theoretical): 

Space group:  14  P12_1/n1 
Lattice parameters (Å):  8.4171  7.4083  4.9359 
Angles (°):  90  100.89  90 

Cell contents: 

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

Atomic positions (theoretical):

Na:  0.2047  0.4947  0.2175 
S:  0.4363  0.2759  0.8447 
O:  0.3312  0.2543  0.0439 
O:  0.6008  0.3312  0.9784 
O:  0.3680  0.4346  0.6506 
O:  0.4432  0.1215  0.6705 
H:  0.3764  0.5488  0.7763 
Na:  0.2953  0.9947  0.2825 
S:  0.0637  0.7759  0.6553 
O:  0.1688  0.7543  0.4561 
O:  0.8992  0.8312  0.5216 
O:  0.1320  0.9346  0.8494 
O:  0.0568  0.6215  0.8295 
H:  0.1236  0.0488  0.7237 
Na:  0.7953  0.5053  0.7825 
S:  0.5637  0.7241  0.1553 
O:  0.6688  0.7457  0.9561 
O:  0.3992  0.6688  0.0216 
O:  0.6320  0.5654  0.3494 
O:  0.5568  0.8785  0.3295 
H:  0.6236  0.4512  0.2237 
Na:  0.7047  0.0053  0.7175 
S:  0.9363  0.2241  0.3447 
O:  0.8312  0.2457  0.5439 
O:  0.1008  0.1688  0.4784 
O:  0.8680  0.0654  0.1506 
O:  0.9432  0.3785  0.1705 
H:  0.8764  0.9512  0.2763 
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
Ac
0
0
0
0
2
Ac
0
0
0
0
3
Ac
0
0
0
0
4
Bg
73
73
73
73
4.520e+38
0.4
5.816e+38
0.5
1.034e+39
0.8
5
Ag
81
81
81
81
1.931e+39
1.5
1.448e+39
1.1
3.379e+39
2.6
6
Au
94
94
95
94
7
Bu
97
97
97
97
8
Ag
106
106
106
106
2.547e+39
2.0
2.003e+39
1.6
4.549e+39
3.5
9
Ag
107
107
107
107
3.318e+38
0.3
2.561e+38
0.2
5.879e+38
0.5
10
Au
109
109
111
109
11
Bg
111
111
111
111
2.200e+39
1.7
2.851e+39
2.2
5.051e+39
3.9
12
Bu
112
112
112
116
13
Bg
122
122
122
122
6.197e+37
0.0
1.045e+38
0.1
1.664e+38
0.1
14
Ag
125
125
125
125
9.687e+38
0.8
6.365e+37
0.0
1.032e+39
0.8
15
Au
131
131
139
131
16
Au
141
141
141
141
17
Ag
142
142
142
142
1.768e+39
1.4
3.502e+38
0.3
2.119e+39
1.6
18
Bu
148
153
148
149
19
Au
163
163
163
163
20
Bg
169
169
169
169
1.086e+39
0.8
1.154e+39
0.9
2.241e+39
1.7
21
Au
179
179
180
179
22
Bg
180
180
181
180
1.430e+38
0.1
2.143e+38
0.2
3.572e+38
0.3
23
Ag
184
184
184
184
7.483e+37
0.1
6.511e+37
0.1
1.399e+38
0.1
24
Bu
189
192
189
195
25
Bg
195
195
195
195
3.425e+38
0.3
5.778e+38
0.4
9.204e+38
0.7
26
Ag
209
209
209
209
1.385e+38
0.1
9.189e+37
0.1
2.304e+38
0.2
27
Bu
211
214
211
215
28
Bg
215
215
215
217
1.028e+38
0.1
1.682e+38
0.1
2.710e+38
0.2
29
Au
220
220
221
220
30
Bu
221
231
231
231
31
Bg
231
232
232
232
5.273e+37
0.0
7.250e+37
0.1
1.252e+38
0.1
32
Ag
232
247
238
248
9.964e+37
0.1
1.052e+37
0.0
1.102e+38
0.1
33
Ag
248
248
248
248
1.081e+39
0.8
3.265e+38
0.3
1.408e+39
1.1
34
Bg
268
268
268
268
2.094e+38
0.2
3.202e+38
0.2
5.296e+38
0.4
35
Au
291
291
293
291
36
Bu
293
300
297
299
37
Bu
418
420
418
420
38
Bg
420
421
420
421
1.355e+39
1.1
1.462e+39
1.1
2.817e+39
2.2
39
Ag
421
424
421
422
6.890e+39
5.4
5.154e+39
4.0
1.204e+40
9.4
40
Au
428
428
428
428
1.305e+39
1.0
1.814e+39
1.4
3.120e+39
2.4
41
Bg
428
428
431
428
4.638e+39
3.6
6.445e+39
5.0
1.108e+40
8.6
42
Ag
437
437
437
437
4.397e+39
3.4
3.599e+39
2.8
7.997e+39
6.2
43
Bu
466
469
466
469
44
Au
471
471
484
471
45
Ag
530
530
530
530
7.876e+39
6.1
5.705e+39
4.4
1.358e+40
10.6
46
Bg
541
541
541
541
2.858e+39
2.2
4.642e+39
3.6
7.500e+39
5.8
47
Bu
561
561
561
565
48
Au
565
565
566
566
49
Au
575
575
575
575
6.752e+38
0.5
6.579e+38
0.5
1.333e+39
1.0
50
Ag
575
575
579
575
7.567e+39
5.9
7.373e+39
5.7
1.494e+40
11.6
51
Bu
579
579
585
580
52
Bg
585
585
585
585
1.813e+39
1.4
2.492e+39
1.9
4.305e+39
3.3
53
Bu
608
611
608
608
54
Au
611
617
617
611
55
Bg
617
617
617
617
7.762e+39
6.0
8.911e+39
6.9
1.667e+40
13.0
56
Ag
618
618
618
618
6.514e+39
5.1
1.649e+39
1.3
8.163e+39
6.3
57
Ag
861
861
861
861
1.719e+40
13.4
2.228e+38
0.2
1.742e+40
13.5
58
Au
863
863
875
863
59
Bu
875
876
880
880
60
Bg
880
880
894
881
4.002e+39
3.1
4.427e+39
3.4
8.429e+39
6.5
61
Bg
970
970
970
970
1.144e+39
0.9
1.557e+39
1.2
2.701e+39
2.1
62
Ag
973
973
973
973
1.101e+40
8.5
1.219e+39
0.9
1.222e+40
9.5
63
Au
976
976
976
976
64
Bu
976
984
976
976
65
Ag
985
985
985
985
1.275e+41
99.1
1.213e+39
0.9
1.287e+41
100.0
66
Bg
1001
1001
1001
1001
4.600e+39
3.6
5.306e+39
4.1
9.905e+39
7.7
67
Bu
1058
1061
1058
1061
68
Au
1061
1068
1074
1078
69
Bu
1125
1147
1125
1133
70
Ag
1147
1187
1147
1147
2.732e+40
21.2
6.290e+39
4.9
3.361e+40
26.1
71
Bg
1193
1193
1193
1193
1.293e+38
0.1
1.409e+38
0.1
2.702e+38
0.2
72
Au
1201
1201
1234
1201
73
Bu
1234
1244
1234
1243
74
Ag
1244
1248
1244
1244
7.774e+39
6.0
2.555e+39
2.0
1.033e+40
8.0
75
Bg
1248
1255
1248
1248
3.363e+39
2.6
5.671e+39
4.4
9.034e+39
7.0
76
Au
1255
1259
1273
1255
77
Au
1306
1306
1313
1306
78
Bu
1329
1331
1329
1366
79
Ag
1366
1366
1366
1382
3.513e+39
2.7
3.142e+39
2.4
6.655e+39
5.2
80
Bg
1382
1382
1382
1389
4.230e+39
3.3
4.987e+39
3.9
9.217e+39
7.2
81
Ag
2433
2433
2433
2433
7.184e+40
55.8
1.123e+40
8.7
8.307e+40
64.5
82
Bg
2449
2449
2449
2449
1.158e+40
9.0
1.547e+40
12.0
2.705e+40
21.0
83
Au
2511
2511
2572
2511
84
Bu
2572
2572
2624
2616
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.