-    SODIUM HYDROGEN SULFATE     -    NaHSO4

Theoretical atomic positions and lattice parameters at experimental volum from 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):  6.7314  6.8237  7.4968 
Angles (°):  69.78  85.51  91.95 

Cell contents: 

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

Atomic positions (theoretical):

Na:  0.4609  0.2821  0.7119 
Na:  0.8795  0.1126  0.2814 
S:  0.3853  0.2053  0.2947 
S:  0.9788  0.3449  0.7834 
O:  0.3418  0.3329  0.0844 
O:  0.4626  0.3549  0.3760 
O:  0.1978  0.0973  0.3959 
O:  0.5329  0.0651  0.2686 
O:  0.8706  0.3362  0.9617 
O:  0.0769  0.5554  0.6826 
O:  0.1187  0.1848  0.8020 
O:  0.8141  0.3138  0.6621 
H:  0.2626  0.4601  0.0723 
H:  0.8613  0.3702  0.5139 
Na:  0.5391  0.7179  0.2881 
Na:  0.1205  0.8874  0.7186 
S:  0.6147  0.7947  0.7053 
S:  0.0212  0.6551  0.2166 
O:  0.6582  0.6671  0.9156 
O:  0.5374  0.6451  0.6240 
O:  0.8022  0.9027  0.6041 
O:  0.4671  0.9349  0.7314 
O:  0.1294  0.6638  0.0383 
O:  0.9231  0.4446  0.3174 
O:  0.8813  0.8152  0.1980 
O:  0.1859  0.6862  0.3379 
H:  0.7374  0.5399  0.9277 
H:  0.1387  0.6298  0.4861 
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
1.803e+39
2.5
2.965e+39
4.2
4.768e+39
6.7
5
67
68
67
67
6
71
71
71
73
7
77
77
77
77
1.639e+39
2.3
8.172e+38
1.1
2.456e+39
3.4
8
89
89
89
89
9
89
89
89
89
1.203e+39
1.7
7.858e+38
1.1
1.989e+39
2.8
10
99
99
99
99
2.034e+39
2.9
1.826e+39
2.6
3.859e+39
5.4
11
101
101
101
101
12
106
106
106
106
8.730e+38
1.2
7.242e+38
1.0
1.597e+39
2.2
13
120
120
120
120
1.490e+39
2.1
3.679e+38
0.5
1.858e+39
2.6
14
125
125
125
125
15
125
125
125
127
1.565e+39
2.2
6.411e+38
0.9
2.207e+39
3.1
16
129
129
129
129
5.899e+38
0.8
4.097e+38
0.6
9.995e+38
1.4
17
133
135
134
135
18
136
137
137
137
19
137
140
139
138
6.279e+38
0.9
4.848e+38
0.7
1.113e+39
1.6
20
145
145
145
145
1.581e+39
2.2
2.532e+38
0.4
1.834e+39
2.6
21
148
148
149
151
22
154
154
154
154
8.935e+38
1.3
9.064e+38
1.3
1.800e+39
2.5
23
171
171
171
171
1.630e+38
0.2
1.629e+38
0.2
3.259e+38
0.5
24
172
175
175
175
25
175
175
175
175
1.869e+38
0.3
1.496e+38
0.2
3.365e+38
0.5
26
184
184
184
184
27
184
186
185
184
2.774e+38
0.4
3.930e+38
0.6
6.704e+38
0.9
28
186
192
195
197
29
197
197
197
199
1.095e+38
0.2
1.298e+38
0.2
2.393e+38
0.3
30
200
202
200
204
31
208
212
209
212
32
213
215
215
214
33
215
216
216
215
3.021e+38
0.4
4.367e+38
0.6
7.388e+38
1.0
34
216
242
245
216
5.031e+38
0.7
5.543e+38
0.8
1.057e+39
1.5
35
249
249
249
249
2.911e+38
0.4
3.128e+38
0.4
6.040e+38
0.8
36
278
281
279
286
37
415
415
415
415
4.046e+39
5.7
3.744e+39
5.3
7.790e+39
10.9
38
417
417
417
417
39
419
419
419
419
7.007e+39
9.8
5.617e+39
7.9
1.262e+40
17.7
40
421
421
422
422
41
425
425
425
425
4.293e+39
6.0
6.542e+39
9.2
1.084e+40
15.2
42
435
437
439
435
43
439
439
439
439
4.099e+39
5.8
3.145e+39
4.4
7.244e+39
10.2
44
466
466
468
473
45
548
548
548
548
5.323e+39
7.5
4.302e+39
6.0
9.625e+39
13.5
46
563
564
566
566
47
570
571
570
571
48
573
573
573
573
7.969e+39
11.2
7.385e+39
10.4
1.535e+40
21.6
49
574
574
574
574
2.638e+39
3.7
3.673e+39
5.2
6.312e+39
8.9
50
576
577
577
577
51
577
580
577
578
1.840e+39
2.6
1.588e+39
2.2
3.427e+39
4.8
52
581
588
585
582
53
589
589
589
589
4.555e+39
6.4
4.934e+39
6.9
9.489e+39
13.3
54
592
592
593
599
55
601
601
601
601
4.841e+39
6.8
3.595e+39
5.0
8.436e+39
11.8
56
617
617
620
628
57
763
771
765
763
58
780
780
780
780
3.457e+39
4.9
7.157e+38
1.0
4.173e+39
5.9
59
839
843
841
853
60
867
867
867
867
2.591e+40
36.4
1.658e+39
2.3
2.756e+40
38.7
61
903
907
904
908
62
918
918
918
918
2.457e+39
3.4
1.992e+39
2.8
4.449e+39
6.2
63
945
945
945
945
1.083e+40
15.2
8.005e+38
1.1
1.163e+40
16.3
64
968
969
972
972
65
978
978
978
978
6.419e+40
90.1
1.414e+39
2.0
6.560e+40
92.1
66
1036
1039
1038
1040
67
1047
1047
1047
1047
6.872e+40
96.5
2.499e+39
3.5
7.122e+40
100.0
68
1072
1078
1077
1080
69
1130
1133
1135
1159
70
1159
1159
1159
1166
4.900e+39
6.9
2.746e+39
3.9
7.645e+39
10.7
71
1184
1185
1199
1184
72
1199
1199
1201
1199
5.046e+39
7.1
4.179e+39
5.9
9.225e+39
13.0
73
1210
1217
1217
1214
74
1217
1240
1226
1217
3.848e+39
5.4
5.753e+39
8.1
9.600e+39
13.5
75
1244
1244
1244
1244
3.149e+39
4.4
2.831e+39
4.0
5.981e+39
8.4
76
1247
1266
1275
1251
77
1296
1296
1296
1296
1.317e+39
1.8
1.501e+39
2.1
2.818e+39
4.0
78
1299
1299
1303
1315
79
1332
1346
1333
1336
80
1390
1390
1390
1390
1.070e+39
1.5
8.969e+38
1.3
1.967e+39
2.8
81
2168
2168
2168
2168
3.766e+40
52.9
1.144e+40
16.1
4.911e+40
68.9
82
2318
2320
2318
2434
83
2878
2878
2878
2878
84
2878
2900
2912
2881
4.886e+40
68.6
2.131e+40
29.9
7.017e+40
98.5
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.