-    NaHSO4(H2SO4)2     -    NaHSO4(H2SO4)2

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 78764 

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):  5.0840  8.7460  11.7650 
Angles (°):  68.86  88.44  88.97 

Symmetry (theoretical): 

Space group:  P-1 
Lattice parameters (Å):  4.9527  8.4662  11.4128 
Angles (°):  68.93  88.50  89.79 

Cell contents: 

Number of atoms:  42 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Na:  0.8849  0.4761  0.3520 
S:  0.1802  0.1845  0.2112 
S:  0.3696  0.2381  0.5372 
S:  0.3612  0.6470  0.1317 
O:  0.1192  0.2095  0.0786 
O:  0.0281  0.2970  0.2547 
O:  0.1419  0.0048  0.2889 
O:  0.4826  0.2150  0.2134 
O:  0.5946  0.2644  0.4521 
O:  0.1836  0.3757  0.5167 
O:  0.4608  0.1945  0.6722 
O:  0.2206  0.0813  0.5353 
O:  0.5581  0.5183  0.1935 
O:  0.1486  0.6757  0.2079 
O:  0.5060  0.8148  0.0671 
O:  0.2503  0.5936  0.0280 
H:  0.5237  0.3396  0.2045 
H:  0.6252  0.1144  0.6920 
H:  0.0689  0.0431  0.6030 
H:  0.6632  0.8082  0.0064 
H:  0.0939  0.6738  0.9810 
Na:  0.1151  0.5239  0.6480 
S:  0.8198  0.8155  0.7888 
S:  0.6304  0.7619  0.4628 
S:  0.6388  0.3530  0.8683 
O:  0.8808  0.7905  0.9214 
O:  0.9719  0.7030  0.7453 
O:  0.8581  0.9952  0.7111 
O:  0.5174  0.7850  0.7866 
O:  0.4054  0.7356  0.5479 
O:  0.8164  0.6243  0.4833 
O:  0.5392  0.8055  0.3278 
O:  0.7794  0.9187  0.4647 
O:  0.4419  0.4817  0.8065 
O:  0.8514  0.3243  0.7921 
O:  0.4940  0.1852  0.9329 
O:  0.7497  0.4064  0.9720 
H:  0.4763  0.6604  0.7955 
H:  0.3748  0.8856  0.3080 
H:  0.9311  0.9569  0.3970 
H:  0.3368  0.1918  0.9936 
H:  0.9061  0.3262  0.0190 
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
57
57
57
57
1.033e+39
1.4
1.141e+39
1.5
2.173e+39
2.9
5
58
58
58
58
6.188e+38
0.8
5.313e+38
0.7
1.150e+39
1.5
6
67
67
67
67
7
68
68
68
68
9.775e+38
1.3
4.449e+38
0.6
1.422e+39
1.9
8
71
71
71
71
9
71
71
71
71
7.972e+38
1.1
6.164e+38
0.8
1.414e+39
1.9
10
76
76
76
76
1.740e+39
2.3
7.623e+38
1.0
2.502e+39
3.3
11
83
83
83
83
4.051e+38
0.5
2.387e+38
0.3
6.438e+38
0.9
12
92
92
93
93
13
96
96
96
96
14
98
98
98
98
7.993e+38
1.1
6.238e+38
0.8
1.423e+39
1.9
15
102
102
102
102
1.324e+39
1.8
1.190e+39
1.6
2.514e+39
3.3
16
104
104
104
105
17
106
106
106
106
8.238e+38
1.1
4.827e+38
0.6
1.307e+39
1.7
18
108
108
109
108
19
111
114
111
111
20
118
118
118
118
2.235e+39
3.0
1.913e+39
2.5
4.148e+39
5.5
21
122
122
122
123
22
126
126
126
126
1.348e+39
1.8
9.603e+38
1.3
2.308e+39
3.1
23
130
130
130
130
6.671e+38
0.9
5.321e+38
0.7
1.199e+39
1.6
24
136
136
136
136
1.002e+39
1.3
7.986e+38
1.1
1.800e+39
2.4
25
138
138
138
138
26
139
141
139
139
27
163
165
165
165
28
165
167
165
172
1.569e+38
0.2
1.614e+38
0.2
3.183e+38
0.4
29
177
177
177
177
4.311e+38
0.6
6.506e+38
0.9
1.082e+39
1.4
30
183
185
191
184
31
201
206
201
207
32
207
207
207
209
6.743e+38
0.9
7.008e+38
0.9
1.375e+39
1.8
33
210
214
212
214
34
214
216
214
214
7.937e+38
1.1
9.652e+38
1.3
1.759e+39
2.3
35
224
224
225
225
36
225
225
226
225
1.699e+38
0.2
2.003e+38
0.3
3.702e+38
0.5
37
235
235
235
235
8.679e+38
1.1
1.161e+39
1.5
2.029e+39
2.7
38
247
251
247
248
39
251
251
251
251
7.570e+38
1.0
6.079e+38
0.8
1.365e+39
1.8
40
260
268
267
266
41
268
269
269
268
42
269
277
275
269
1.351e+38
0.2
1.166e+38
0.2
2.518e+38
0.3
43
385
385
385
387
44
388
388
388
388
2.696e+39
3.6
2.195e+39
2.9
4.891e+39
6.5
45
392
392
392
392
3.201e+39
4.2
2.115e+39
2.8
5.316e+39
7.0
46
393
393
393
393
47
404
404
404
404
2.148e+39
2.8
2.256e+39
3.0
4.404e+39
5.8
48
410
411
412
413
49
442
442
443
443
50
443
443
444
445
9.329e+39
12.4
1.414e+40
18.7
2.347e+40
31.1
51
451
451
451
451
4.916e+39
6.5
4.372e+39
5.8
9.288e+39
12.3
52
452
452
452
455
53
460
460
460
462
54
482
482
482
482
8.159e+39
10.8
7.965e+39
10.6
1.612e+40
21.4
55
534
534
534
535
56
536
536
536
536
57
536
539
540
540
2.606e+39
3.5
3.448e+39
4.6
6.054e+39
8.0
58
542
542
542
542
5.502e+39
7.3
7.767e+39
10.3
1.327e+40
17.6
59
544
544
544
544
2.819e+39
3.7
2.850e+39
3.8
5.669e+39
7.5
60
546
546
546
546
61
551
551
552
552
62
554
554
554
554
4.296e+39
5.7
2.461e+39
3.3
6.757e+39
9.0
63
558
558
558
558
3.705e+39
4.9
5.106e+39
6.8
8.812e+39
11.7
64
559
563
561
563
65
563
563
563
566
3.917e+39
5.2
6.080e+39
8.1
9.996e+39
13.2
66
567
569
568
568
67
571
571
571
571
68
571
575
573
572
7.077e+39
9.4
4.958e+39
6.6
1.203e+40
15.9
69
576
580
580
576
70
580
581
580
580
6.504e+39
8.6
5.356e+39
7.1
1.186e+40
15.7
71
603
612
603
603
72
612
614
612
612
3.750e+39
5.0
5.584e+39
7.4
9.334e+39
12.4
73
812
812
812
814
74
814
814
814
819
8.255e+38
1.1
2.861e+38
0.4
1.112e+39
1.5
75
826
831
826
828
76
833
833
833
833
9.493e+38
1.3
3.056e+38
0.4
1.255e+39
1.7
77
883
889
884
884
78
902
902
902
902
5.872e+39
7.8
4.033e+38
0.5
6.276e+39
8.3
79
903
903
903
903
3.071e+38
0.4
4.165e+38
0.6
7.236e+38
1.0
80
905
905
905
906
81
911
911
911
911
2.692e+40
35.7
5.389e+38
0.7
2.746e+40
36.4
82
912
913
917
915
83
918
918
918
919
84
919
919
919
921
6.391e+39
8.5
7.108e+38
0.9
7.102e+39
9.4
85
939
943
939
939
86
947
947
947
947
6.156e+40
81.6
2.598e+38
0.3
6.182e+40
81.9
87
963
963
963
963
5.695e+40
75.5
1.011e+39
1.3
5.796e+40
76.8
88
975
975
975
975
89
976
988
982
984
90
988
988
988
988
1.742e+39
2.3
1.060e+39
1.4
2.803e+39
3.7
91
991
996
994
995
92
1005
1005
1005
1005
9.952e+39
13.2
5.811e+38
0.8
1.053e+40
14.0
93
1020
1020
1020
1020
8.090e+38
1.1
7.242e+38
1.0
1.533e+39
2.0
94
1030
1041
1035
1031
95
1052
1052
1080
1080
96
1080
1080
1092
1122
8.822e+39
11.7
3.565e+39
4.7
1.239e+40
16.4
97
1149
1151
1154
1154
98
1154
1154
1155
1173
8.761e+39
11.6
2.197e+39
2.9
1.096e+40
14.5
99
1180
1180
1188
1184
100
1194
1194
1194
1194
1.643e+40
21.8
1.960e+39
2.6
1.839e+40
24.4
101
1231
1231
1231
1234
102
1235
1235
1235
1235
2.481e+39
3.3
1.255e+39
1.7
3.736e+39
5.0
103
1243
1243
1243
1243
104
1243
1251
1243
1244
2.402e+39
3.2
1.717e+39
2.3
4.118e+39
5.5
105
1270
1270
1271
1271
106
1271
1271
1271
1272
2.584e+39
3.4
1.298e+39
1.7
3.882e+39
5.1
107
1277
1277
1277
1277
1.022e+39
1.4
5.429e+38
0.7
1.565e+39
2.1
108
1278
1281
1279
1278
109
1302
1304
1304
1302
110
1304
1310
1314
1304
4.540e+39
6.0
2.181e+39
2.9
6.721e+39
8.9
111
1327
1327
1327
1327
3.802e+39
5.0
2.407e+39
3.2
6.209e+39
8.2
112
1328
1328
1328
1328
113
1355
1355
1355
1355
1.366e+39
1.8
1.322e+39
1.8
2.688e+39
3.6
114
1358
1364
1363
1364
115
1364
1373
1378
1370
116
1378
1378
1385
1378
1.164e+38
0.2
1.372e+38
0.2
2.535e+38
0.3
117
2262
2269
2266
2263
118
2269
2331
2269
2269
3.161e+40
41.9
4.386e+40
58.1
7.547e+40
100.0
119
2423
2423
2423
2423
5.864e+40
77.7
6.598e+39
8.7
6.524e+40
86.4
120
2488
2488
2527
2493
121
2527
2527
2532
2527
2.815e+40
37.3
4.393e+40
58.2
7.208e+40
95.5
122
2532
2579
2562
2532
123
2581
2598
2584
2598
124
2598
2628
2598
2672
1.246e+40
16.5
1.542e+40
20.4
2.789e+40
37.0
125
2786
2786
2786
2786
5.721e+40
75.8
6.247e+39
8.3
6.346e+40
84.1
126
2807
2809
2820
2821
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.