-    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):  6.3304  6.7206  7.6271 
Angles (°):  83.51  92.04  86.33 

Cell contents: 

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

Atomic positions (theoretical):

Na:  0.4750  0.3438  0.6698 
Na:  0.8312  0.1599  0.3572 
S:  0.3610  0.1611  0.2977 
S:  0.9646  0.3329  0.7668 
O:  0.2670  0.2440  0.1097 
O:  0.4784  0.3222  0.3600 
O:  0.1857  0.1133  0.4081 
O:  0.5032  0.9907  0.2716 
O:  0.8264  0.3975  0.9054 
O:  0.1388  0.4600  0.7379 
O:  0.0625  0.1199  0.8450 
O:  0.8405  0.3018  0.6125 
H:  0.1492  0.1368  0.9567 
H:  0.2203  0.4055  0.1009 
Na:  0.5250  0.6562  0.3302 
Na:  0.1688  0.8401  0.6428 
S:  0.6390  0.8389  0.7023 
S:  0.0354  0.6671  0.2332 
O:  0.7330  0.7560  0.8903 
O:  0.5216  0.6778  0.6400 
O:  0.8143  0.8867  0.5919 
O:  0.4968  0.0093  0.7284 
O:  0.1736  0.6025  0.0946 
O:  0.8612  0.5400  0.2621 
O:  0.9375  0.8801  0.1550 
O:  0.1595  0.6982  0.3875 
H:  0.8508  0.8632  0.0433 
H:  0.7797  0.5945  0.8991 
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
53
53
53
53
4.807e+38
0.3
3.061e+38
0.2
7.868e+38
0.6
5
67
67
67
67
6.693e+38
0.5
8.863e+38
0.6
1.556e+39
1.1
6
77
77
77
77
7
80
80
80
80
1.395e+39
1.0
1.337e+39
1.0
2.733e+39
2.0
8
87
87
87
87
9
87
89
94
87
2.811e+39
2.0
3.234e+39
2.3
6.044e+39
4.4
10
95
95
96
96
11
97
97
97
97
6.036e+38
0.4
6.323e+38
0.5
1.236e+39
0.9
12
99
99
99
99
9.753e+38
0.7
5.577e+38
0.4
1.533e+39
1.1
13
102
102
104
110
14
114
114
114
114
3.519e+38
0.3
3.878e+38
0.3
7.396e+38
0.5
15
115
115
117
116
16
120
120
120
120
7.556e+38
0.5
9.980e+38
0.7
1.754e+39
1.3
17
123
127
123
124
18
133
133
133
133
4.319e+38
0.3
3.600e+38
0.3
7.920e+38
0.6
19
136
136
136
136
2.993e+38
0.2
3.908e+38
0.3
6.901e+38
0.5
20
139
139
139
139
2.245e+38
0.2
1.374e+38
0.1
3.619e+38
0.3
21
139
139
141
141
22
141
142
150
143
23
156
156
156
156
5.970e+38
0.4
4.240e+38
0.3
1.021e+39
0.7
24
164
164
166
169
25
183
184
185
185
26
185
185
187
187
3.640e+38
0.3
2.910e+38
0.2
6.550e+38
0.5
27
187
187
188
188
28
188
188
192
205
2.168e+39
1.6
3.985e+38
0.3
2.566e+39
1.9
29
210
212
210
212
30
212
220
212
215
5.430e+38
0.4
2.677e+38
0.2
8.107e+38
0.6
31
237
238
237
237
32
238
251
238
238
4.425e+38
0.3
3.448e+38
0.2
7.873e+38
0.6
33
251
252
251
251
8.324e+38
0.6
5.581e+38
0.4
1.391e+39
1.0
34
252
260
259
252
35
279
279
279
279
6.178e+38
0.4
5.238e+38
0.4
1.142e+39
0.8
36
297
307
303
307
37
398
398
398
398
4.956e+39
3.6
7.407e+39
5.3
1.236e+40
8.9
38
409
410
411
411
39
417
419
419
419
40
419
419
419
419
3.154e+39
2.3
3.244e+39
2.3
6.398e+39
4.6
41
427
427
427
427
4.096e+39
3.0
4.331e+39
3.1
8.428e+39
6.1
42
430
431
433
433
43
460
471
478
461
44
483
483
483
483
4.312e+39
3.1
3.128e+39
2.3
7.441e+39
5.4
45
542
542
542
542
8.476e+39
6.1
7.790e+39
5.6
1.627e+40
11.7
46
549
550
551
549
47
558
562
559
560
48
566
566
566
566
2.980e+39
2.1
2.742e+39
2.0
5.722e+39
4.1
49
577
577
577
577
5.772e+39
4.2
4.091e+39
2.9
9.863e+39
7.1
50
577
582
582
579
51
585
585
590
589
52
590
590
590
590
1.968e+39
1.4
1.806e+39
1.3
3.775e+39
2.7
53
593
594
594
594
54
594
596
594
594
5.192e+39
3.7
3.569e+39
2.6
8.761e+39
6.3
55
617
622
629
625
56
631
631
631
631
9.168e+39
6.6
8.297e+39
6.0
1.747e+40
12.6
57
760
764
761
762
58
801
801
801
801
2.018e+39
1.5
2.637e+39
1.9
4.655e+39
3.4
59
830
851
851
847
60
851
852
855
851
4.486e+39
3.2
2.893e+39
2.1
7.379e+39
5.3
61
865
865
866
869
62
881
881
881
881
1.816e+40
13.1
1.498e+39
1.1
1.965e+40
14.2
63
969
969
969
969
1.373e+41
99.0
1.361e+39
1.0
1.387e+41
100.0
64
985
999
1012
985
65
1050
1050
1050
1050
4.881e+39
3.5
1.692e+39
1.2
6.572e+39
4.7
66
1059
1060
1066
1064
67
1071
1074
1073
1073
68
1089
1089
1089
1089
4.827e+38
0.3
2.816e+38
0.2
7.643e+38
0.6
69
1141
1145
1147
1166
70
1166
1166
1166
1173
1.901e+40
13.7
2.621e+39
1.9
2.163e+40
15.6
71
1190
1200
1200
1194
72
1200
1200
1209
1200
5.723e+39
4.1
5.261e+39
3.8
1.098e+40
7.9
73
1241
1241
1241
1241
3.590e+39
2.6
5.192e+39
3.7
8.782e+39
6.3
74
1252
1264
1255
1254
75
1266
1266
1266
1266
2.017e+39
1.5
1.295e+39
0.9
3.312e+39
2.4
76
1271
1293
1273
1274
77
1324
1336
1342
1340
78
1342
1342
1353
1342
1.160e+39
0.8
1.397e+39
1.0
2.557e+39
1.8
79
1401
1401
1401
1401
2.952e+39
2.1
2.143e+39
1.5
5.095e+39
3.7
80
1411
1411
1413
1413
81
1780
1780
1780
1780
3.820e+40
27.5
1.381e+40
10.0
5.201e+40
37.5
82
1817
1830
1964
1818
83
2874
2874
2874
2874
5.316e+40
38.3
1.678e+40
12.1
6.994e+40
50.4
84
2893
2909
2893
2939
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.