-    Na3H(SO4)2     -    Na3H(SO4)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 35196 

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  P1_21/c_1 
Lattice parameters (Å):  8.6480  9.6480  9.1430 
Angles (°):  90.0  108.77  90.0 

Symmetry (theoretical): 

Space group:  14  P1_21/c_1 
Lattice parameters (Å):  8.4838  9.4020  8.8375 
Angles (°):  90.00  109.04  90.00 

Cell contents: 

Number of atoms:  56 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

S:  0.1391  0.3096  0.8565 
S:  0.6327  0.3212  0.4060 
Na:  0.0000  0.0000  0.0000 
Na:  0.5000  0.0000  0.5000 
Na:  0.7391  0.9960  0.2767 
Na:  0.3831  0.1560  0.1263 
O:  0.1531  0.1539  0.8724 
O:  0.2605  0.3758  0.9965 
O:  0.9654  0.3521  0.8534 
O:  0.1596  0.3596  0.7086 
O:  0.6113  0.3681  0.5550 
O:  0.8143  0.3358  0.4245 
O:  0.5867  0.1715  0.3719 
O:  0.5369  0.4119  0.2727 
H:  0.8899  0.2611  0.8871 
S:  0.8609  0.8096  0.6435 
S:  0.3673  0.8212  0.0940 
Na:  0.0000  0.5000  0.5000 
Na:  0.5000  0.5000  0.0000 
Na:  0.2609  0.4960  0.2233 
Na:  0.6169  0.6560  0.3737 
O:  0.8469  0.6539  0.6276 
O:  0.7395  0.8758  0.5035 
O:  0.0346  0.8521  0.6466 
O:  0.8404  0.8596  0.7914 
O:  0.3887  0.8681  0.9450 
O:  0.1857  0.8358  0.0755 
O:  0.4133  0.6715  0.1281 
O:  0.4631  0.9119  0.2273 
H:  0.1101  0.7611  0.6129 
S:  0.8609  0.6904  0.1435 
S:  0.3673  0.6788  0.5940 
Na:  0.2609  0.0040  0.7233 
Na:  0.6169  0.8440  0.8737 
O:  0.8469  0.8461  0.1276 
O:  0.7395  0.6242  0.0035 
O:  0.0346  0.6479  0.1466 
O:  0.8404  0.6404  0.2914 
O:  0.3887  0.6319  0.4450 
O:  0.1857  0.6642  0.5755 
O:  0.4133  0.8285  0.6281 
O:  0.4631  0.5881  0.7273 
H:  0.1101  0.7389  0.1129 
S:  0.1391  0.1904  0.3565 
S:  0.6327  0.1788  0.9060 
Na:  0.7391  0.5040  0.7767 
Na:  0.3831  0.3440  0.6263 
O:  0.1531  0.3461  0.3724 
O:  0.2605  0.1242  0.4965 
O:  0.9654  0.1479  0.3534 
O:  0.1596  0.1404  0.2086 
O:  0.6113  0.1319  0.0550 
O:  0.8143  0.1642  0.9245 
O:  0.5867  0.3285  0.8719 
O:  0.5369  0.0881  0.7727 
H:  0.8899  0.2389  0.3871 
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
48
48
48
48
3.760e+37
0.0
6.110e+37
0.1
9.869e+37
0.1
5
Bu
52
52
52
52
6
Au
56
56
56
56
9.078e+36
0.0
1.190e+36
0.0
1.027e+37
0.0
7
Ag
56
56
56
56
2.358e+37
0.0
3.090e+36
0.0
2.667e+37
0.0
8
Au
79
79
79
79
9
Bg
79
79
79
79
1.842e+38
0.2
1.987e+38
0.2
3.829e+38
0.4
10
Ag
80
80
80
80
7.281e+37
0.1
4.397e+37
0.0
1.168e+38
0.1
11
Ag
82
82
82
82
9.953e+37
0.1
8.941e+37
0.1
1.889e+38
0.2
12
Au
83
83
86
83
13
Bu
86
86
88
87
14
Bu
88
89
89
90
15
Bu
91
93
91
94
16
Au
97
97
99
97
17
Ag
102
102
102
102
4.889e+38
0.5
4.141e+38
0.4
9.030e+38
1.0
18
Bg
102
102
102
102
3.776e+37
0.0
6.320e+37
0.1
1.010e+38
0.1
19
Bu
103
104
103
104
20
Ag
104
104
104
104
4.449e+38
0.5
3.348e+38
0.4
7.797e+38
0.8
21
Bu
104
105
104
105
22
Bg
105
105
105
105
2.046e+38
0.2
3.404e+38
0.4
5.450e+38
0.6
23
Au
105
108
105
108
24
Au
108
108
108
111
25
Bg
113
113
113
113
1.933e+37
0.0
2.123e+37
0.0
4.056e+37
0.0
26
Au
113
113
116
113
27
Ag
116
116
117
116
7.755e+37
0.1
8.299e+37
0.1
1.605e+38
0.2
28
Bu
117
117
117
119
29
Bg
119
119
119
119
6.259e+37
0.1
7.197e+37
0.1
1.346e+38
0.1
30
Au
119
119
124
120
31
Ag
124
124
127
124
4.176e+38
0.4
2.031e+38
0.2
6.207e+38
0.7
32
Au
128
128
128
128
33
Bu
130
131
130
130
34
Bg
131
132
131
131
7.856e+36
0.0
1.080e+37
0.0
1.866e+37
0.0
35
Ag
132
132
132
132
3.204e+38
0.3
7.049e+37
0.1
3.909e+38
0.4
36
Bu
134
134
134
134
37
Au
134
134
134
134
38
Bg
135
135
135
135
8.574e+37
0.1
1.399e+38
0.2
2.256e+38
0.2
39
Ag
135
135
135
135
2.079e+38
0.2
1.094e+37
0.0
2.189e+38
0.2
40
Au
138
138
138
138
41
Bu
138
139
139
139
42
Ag
139
140
139
139
7.751e+37
0.1
5.581e+37
0.1
1.333e+38
0.1
43
Bg
143
143
143
143
7.332e+37
0.1
1.129e+38
0.1
1.862e+38
0.2
44
Au
144
144
144
144
45
Bu
155
155
155
155
46
Ag
155
155
155
155
8.787e+37
0.1
9.617e+36
0.0
9.749e+37
0.1
47
Bg
158
158
158
158
4.103e+37
0.0
5.642e+37
0.1
9.745e+37
0.1
48
Au
160
160
162
160
49
Bu
170
171
170
170
50
Bg
172
172
172
172
2.137e+37
0.0
3.606e+37
0.0
5.743e+37
0.1
51
Au
181
181
181
181
52
Ag
181
181
181
181
4.850e+38
0.5
5.972e+37
0.1
5.447e+38
0.6
53
Bu
191
192
191
192
54
Ag
192
192
192
194
8.096e+38
0.9
3.620e+38
0.4
1.172e+39
1.3
55
Bu
195
195
195
195
56
Au
195
195
195
195
57
Bg
196
196
196
196
2.401e+38
0.3
4.046e+38
0.4
6.447e+38
0.7
58
Bg
202
202
202
202
9.629e+37
0.1
1.265e+38
0.1
2.228e+38
0.2
59
Au
203
203
204
203
60
Bu
204
206
204
206
61
Au
211
211
211
211
62
Bg
211
211
213
211
5.526e+36
0.0
9.324e+36
0.0
1.485e+37
0.0
63
Ag
213
213
214
213
2.477e+38
0.3
1.269e+38
0.1
3.747e+38
0.4
64
Bu
214
215
215
214
65
Bg
215
217
217
215
1.009e+38
0.1
1.387e+38
0.1
2.396e+38
0.3
66
Ag
217
218
219
217
1.251e+38
0.1
8.484e+37
0.1
2.099e+38
0.2
67
Au
219
219
225
219
68
Bu
225
226
229
229
69
Ag
229
229
232
232
2.001e+37
0.0
2.262e+37
0.0
4.262e+37
0.0
70
Bg
232
232
236
238
4.590e+38
0.5
5.113e+38
0.5
9.704e+38
1.0
71
Au
238
238
239
239
72
Bu
239
239
239
239
73
Au
239
239
251
251
74
Bg
251
251
254
252
2.062e+38
0.2
2.704e+38
0.3
4.767e+38
0.5
75
Bu
267
269
267
269
76
Bu
269
271
269
271
77
Ag
271
279
271
278
6.298e+37
0.1
4.757e+36
0.0
6.773e+37
0.1
78
Au
279
290
281
279
79
Bu
322
325
322
323
80
Au
325
325
331
325
81
Ag
331
331
331
331
3.543e+39
3.8
1.186e+39
1.3
4.729e+39
5.1
82
Bu
342
342
342
343
83
Bg
347
347
347
347
3.185e+39
3.4
4.608e+39
5.0
7.793e+39
8.4
84
Au
347
347
351
347
85
Au
424
424
424
424
86
Bg
425
425
425
425
1.708e+39
1.8
2.500e+39
2.7
4.209e+39
4.5
87
Bu
426
426
426
426
88
Ag
426
426
426
426
2.089e+39
2.2
2.808e+39
3.0
4.897e+39
5.3
89
Bu
433
433
433
433
90
Bg
434
434
434
434
1.046e+39
1.1
1.698e+39
1.8
2.744e+39
3.0
91
Au
434
434
435
434
92
Ag
435
435
435
435
3.124e+38
0.3
3.956e+38
0.4
7.080e+38
0.8
93
Ag
447
447
447
447
1.907e+38
0.2
6.436e+37
0.1
2.551e+38
0.3
94
Au
448
448
448
448
95
Bu
448
449
449
448
96
Bg
451
451
451
451
3.752e+37
0.0
4.059e+37
0.0
7.811e+37
0.1
97
Bg
491
491
491
491
3.947e+38
0.4
6.167e+38
0.7
1.011e+39
1.1
98
Au
500
500
502
500
99
Ag
502
502
504
502
2.429e+39
2.6
1.655e+39
1.8
4.083e+39
4.4
100
Bu
509
523
509
510
101
Bg
523
523
523
523
1.271e+38
0.1
2.101e+38
0.2
3.372e+38
0.4
102
Au
524
524
525
524
103
Bu
529
532
529
529
104
Ag
532
579
532
532
5.629e+39
6.1
1.761e+39
1.9
7.390e+39
7.9
105
Ag
580
580
580
580
6.815e+38
0.7
6.115e+38
0.7
1.293e+39
1.4
106
Bu
582
586
582
584
107
Au
586
587
587
586
108
Bg
587
588
588
587
1.816e+39
2.0
2.256e+39
2.4
4.072e+39
4.4
109
Ag
588
590
589
588
1.484e+39
1.6
2.038e+39
2.2
3.523e+39
3.8
110
Bu
590
593
590
592
111
Au
593
598
595
593
112
Bg
598
598
598
598
1.286e+39
1.4
1.582e+39
1.7
2.868e+39
3.1
113
Bu
601
602
601
602
114
Ag
602
605
602
605
2.721e+38
0.3
1.753e+38
0.2
4.474e+38
0.5
115
Bg
605
607
605
607
9.817e+37
0.1
1.572e+38
0.2
2.554e+38
0.3
116
Au
607
614
608
610
117
Au
623
623
624
623
118
Ag
624
624
624
624
2.765e+39
3.0
1.988e+39
2.1
4.753e+39
5.1
119
Bg
625
625
625
625
3.804e+38
0.4
5.445e+38
0.6
9.249e+38
1.0
120
Bu
625
628
625
626
121
Ag
699
699
699
699
7.382e+39
7.9
1.710e+39
1.8
9.092e+39
9.8
122
Bg
700
700
700
700
5.152e+38
0.6
5.538e+38
0.6
1.069e+39
1.1
123
Au
700
700
702
700
124
Bu
710
712
710
710
125
Bg
801
801
801
801
6.703e+38
0.7
1.054e+39
1.1
1.724e+39
1.9
126
Au
817
817
828
817
127
Ag
828
828
829
828
4.651e+39
5.0
2.162e+38
0.2
4.867e+39
5.2
128
Bu
830
962
830
831
129
Bu
966
968
966
967
130
Bg
968
969
968
968
4.950e+37
0.1
8.219e+37
0.1
1.317e+38
0.1
131
Au
969
969
969
969
132
Ag
969
974
970
969
2.059e+40
22.1
7.743e+37
0.1
2.067e+40
22.2
133
Ag
974
975
974
974
7.583e+39
8.2
5.930e+37
0.1
7.642e+39
8.2
134
Bu
975
981
975
979
135
Bg
981
986
981
981
3.432e+37
0.0
3.695e+37
0.0
7.127e+37
0.1
136
Au
986
1005
986
986
137
Bg
1005
1005
1005
1005
1.058e+38
0.1
1.348e+38
0.1
2.406e+38
0.3
138
Bu
1006
1007
1006
1006
139
Au
1007
1008
1007
1007
140
Ag
1008
1076
1008
1008
9.289e+40
99.9
9.660e+37
0.1
9.299e+40
100.0
141
Au
1101
1101
1104
1101
142
Bg
1108
1108
1108
1108
2.783e+38
0.3
2.957e+38
0.3
5.741e+38
0.6
143
Ag
1114
1114
1114
1114
9.235e+39
9.9
2.930e+39
3.2
1.216e+40
13.1
144
Bu
1115
1120
1115
1115
145
Ag
1144
1144
1144
1144
8.328e+38
0.9
4.442e+38
0.5
1.277e+39
1.4
146
Bg
1147
1147
1147
1147
1.907e+39
2.1
2.172e+39
2.3
4.080e+39
4.4
147
Bu
1148
1150
1148
1150
148
Au
1150
1154
1150
1151
149
Au
1157
1157
1157
1157
150
Ag
1157
1157
1176
1157
9.762e+39
10.5
2.959e+39
3.2
1.272e+40
13.7
151
Bu
1176
1177
1179
1177
152
Bu
1179
1188
1189
1189
153
Ag
1189
1189
1197
1197
1.237e+39
1.3
1.215e+39
1.3
2.453e+39
2.6
154
Ag
1197
1197
1201
1201
2.900e+39
3.1
3.394e+39
3.7
6.295e+39
6.8
155
Bg
1201
1201
1203
1201
6.660e+38
0.7
1.023e+39
1.1
1.689e+39
1.8
156
Bu
1203
1205
1210
1214
157
Au
1214
1214
1219
1234
158
Bg
1234
1234
1234
1238
2.784e+38
0.3
3.469e+38
0.4
6.253e+38
0.7
159
Bg
1238
1238
1238
1238
5.050e+38
0.5
8.316e+38
0.9
1.337e+39
1.4
160
Au
1238
1238
1243
1258
161
Bu
1427
1429
1427
1429
162
Ag
1429
1433
1429
1429
1.394e+39
1.5
3.607e+38
0.4
1.755e+39
1.9
163
Bg
1433
1440
1433
1433
5.951e+37
0.1
9.660e+37
0.1
1.561e+38
0.2
164
Au
1440
1472
1447
1440
165
Bu
1540
1546
1540
1546
166
Ag
1546
1557
1546
1548
8.320e+38
0.9
2.681e+38
0.3
1.100e+39
1.2
167
Au
1557
1607
1607
1557
168
Bg
1607
1621
1619
1607
1.477e+38
0.2
2.486e+38
0.3
3.963e+38
0.4
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.