-    NaH3O(HSO4)2     -    NaH3O(HSO4)2

Theoretical atomic positions and lattice parameters at experimental volum from ICSD database; code 78762 

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/c1 
Lattice parameters (Å):  6.9740  13.0860  8.0800 
Angles (°):  90.0  105.90  90.0 

Symmetry (theoretical): 

Space group:  14  P12_1/c1 
Lattice parameters (Å):  7.1786  12.9599  8.0725 
Angles (°):  90  109.21  90 

Cell contents: 

Number of atoms:  68 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Na:  0.8925  0.5442  0.2187 
S:  0.3990  0.5119  0.2380 
S:  0.9651  0.1989  0.8914 
O:  0.2575  0.4840  0.0732 
O:  0.4952  0.4193  0.3394 
O:  0.5508  0.5842  0.2284 
O:  0.2793  0.5630  0.3439 
O:  0.8781  0.1544  0.7157 
O:  0.0534  0.1202  0.0189 
O:  0.1058  0.2820  0.8932 
O:  0.7905  0.2484  0.9321 
O:  0.4287  0.2611  0.1365 
H:  0.3635  0.9270  0.9750 
H:  0.8309  0.2866  0.0540 
H:  0.5616  0.8094  0.8028 
H:  0.4619  0.3203  0.2244 
H:  0.2927  0.2714  0.0391 
Na:  0.1075  0.0442  0.2813 
S:  0.6010  0.0119  0.2620 
S:  0.0349  0.6989  0.6086 
O:  0.7425  0.9840  0.4268 
O:  0.5048  0.9193  0.1606 
O:  0.4492  0.0842  0.2716 
O:  0.7207  0.0630  0.1561 
O:  0.1219  0.6544  0.7843 
O:  0.9466  0.6202  0.4811 
O:  0.8942  0.7820  0.6068 
O:  0.2095  0.7484  0.5679 
O:  0.5713  0.7611  0.3635 
H:  0.6365  0.4270  0.5250 
H:  0.1691  0.7866  0.4460 
H:  0.4384  0.3094  0.6972 
H:  0.5381  0.8203  0.2756 
H:  0.7073  0.7714  0.4609 
Na:  0.1075  0.4558  0.7813 
S:  0.6010  0.4881  0.7620 
S:  0.0349  0.8011  0.1086 
O:  0.7425  0.5160  0.9268 
O:  0.5048  0.5807  0.6606 
O:  0.4492  0.4158  0.7716 
O:  0.7207  0.4370  0.6561 
O:  0.1219  0.8456  0.2843 
O:  0.9466  0.8798  0.9811 
O:  0.8942  0.7180  0.1068 
O:  0.2095  0.7516  0.0679 
O:  0.5713  0.7389  0.8635 
H:  0.6365  0.0730  0.0250 
H:  0.1691  0.7134  0.9460 
H:  0.4384  0.1906  0.1972 
H:  0.5381  0.6797  0.7756 
H:  0.7073  0.7286  0.9609 
Na:  0.8925  0.9558  0.7187 
S:  0.3990  0.9881  0.7380 
S:  0.9651  0.3011  0.3914 
O:  0.2575  0.0160  0.5732 
O:  0.4952  0.0807  0.8394 
O:  0.5508  0.9158  0.7284 
O:  0.2793  0.9370  0.8439 
O:  0.8781  0.3456  0.2157 
O:  0.0534  0.3798  0.5189 
O:  0.1058  0.2180  0.3932 
O:  0.7905  0.2516  0.4321 
O:  0.4287  0.2389  0.6365 
H:  0.3635  0.5730  0.4750 
H:  0.8309  0.2134  0.5540 
H:  0.5616  0.6906  0.3028 
H:  0.4619  0.1797  0.7244 
H:  0.2927  0.2286  0.5391 
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
43
43
43
43
5
43
43
43
43
4.479e+37
0.1
4.826e+37
0.1
9.305e+37
0.1
6
48
48
48
48
6.121e+38
0.9
9.650e+38
1.4
1.577e+39
2.4
7
54
54
54
54
2.601e+38
0.4
1.096e+38
0.2
3.697e+38
0.6
8
57
57
57
57
9
59
59
59
59
1.451e+39
2.2
8.542e+38
1.3
2.306e+39
3.5
10
62
63
62
62
11
64
64
65
64
12
68
68
68
68
4.418e+38
0.7
4.732e+38
0.7
9.150e+38
1.4
13
71
71
71
71
1.309e+39
2.0
8.109e+38
1.2
2.120e+39
3.2
14
73
73
73
73
8.814e+38
1.3
9.636e+38
1.4
1.845e+39
2.8
15
76
76
76
76
16
78
78
79
78
17
79
79
79
79
4.671e+37
0.1
6.422e+37
0.1
1.109e+38
0.2
18
81
81
81
81
19
81
82
81
82
8.319e+38
1.2
7.859e+38
1.2
1.618e+39
2.4
20
83
83
83
83
1.110e+39
1.7
1.218e+39
1.8
2.329e+39
3.5
21
84
85
84
84
22
85
87
85
86
23
89
89
89
89
4.304e+38
0.6
3.070e+37
0.0
4.611e+38
0.7
24
90
90
91
90
25
91
96
91
92
26
96
98
96
96
1.043e+39
1.6
6.981e+38
1.0
1.741e+39
2.6
27
98
99
98
98
1.279e+38
0.2
2.084e+38
0.3
3.363e+38
0.5
28
100
100
100
100
29
100
100
100
100
2.748e+38
0.4
2.931e+38
0.4
5.679e+38
0.9
30
101
101
101
101
3.686e+38
0.6
1.221e+38
0.2
4.907e+38
0.7
31
105
105
105
105
3.506e+38
0.5
5.907e+38
0.9
9.414e+38
1.4
32
105
105
105
105
33
108
109
108
109
34
111
111
111
111
5.231e+38
0.8
1.965e+38
0.3
7.195e+38
1.1
35
111
111
111
111
4.437e+38
0.7
2.567e+38
0.4
7.004e+38
1.0
36
112
113
112
113
37
113
113
114
113
38
114
117
117
114
39
117
117
117
117
2.408e+38
0.4
2.594e+38
0.4
5.002e+38
0.7
40
117
121
118
117
6.405e+38
1.0
2.213e+38
0.3
8.617e+38
1.3
41
121
126
124
121
42
126
129
126
126
2.128e+37
0.0
2.927e+37
0.0
5.055e+37
0.1
43
129
130
129
129
6.040e+38
0.9
4.957e+38
0.7
1.100e+39
1.6
44
133
133
136
133
45
136
136
140
137
46
140
140
141
140
2.439e+38
0.4
3.778e+38
0.6
6.217e+38
0.9
47
141
141
142
141
3.110e+38
0.5
3.597e+38
0.5
6.708e+38
1.0
48
144
144
144
146
49
168
168
168
168
1.646e+39
2.5
1.859e+38
0.3
1.832e+39
2.7
50
181
181
181
181
3.191e+38
0.5
3.418e+38
0.5
6.609e+38
1.0
51
183
183
183
183
52
187
188
187
189
53
189
189
190
196
54
197
197
197
197
6.146e+38
0.9
5.987e+38
0.9
1.213e+39
1.8
55
209
209
209
209
2.281e+39
3.4
1.318e+37
0.0
2.294e+39
3.4
56
210
210
211
210
57
217
217
217
217
2.161e+38
0.3
2.379e+38
0.4
4.540e+38
0.7
58
224
224
226
224
59
226
227
227
230
60
236
236
236
236
1.623e+38
0.2
2.067e+38
0.3
3.690e+38
0.6
61
242
242
242
242
1.684e+37
0.0
2.728e+37
0.0
4.412e+37
0.1
62
248
249
248
253
63
253
253
255
267
64
267
267
267
269
4.229e+37
0.1
4.543e+37
0.1
8.771e+37
0.1
65
287
287
287
287
4.135e+38
0.6
5.351e+38
0.8
9.487e+38
1.4
66
290
290
290
290
67
290
291
291
292
68
301
301
301
301
8.845e+38
1.3
5.070e+38
0.8
1.392e+39
2.1
69
302
302
302
302
2.366e+38
0.4
2.543e+38
0.4
4.909e+38
0.7
70
305
305
305
305
1.383e+39
2.1
3.180e+38
0.5
1.701e+39
2.5
71
310
310
310
310
72
310
331
347
316
73
404
404
404
404
2.260e+39
3.4
1.611e+39
2.4
3.870e+39
5.8
74
405
405
405
405
9.603e+38
1.4
1.397e+39
2.1
2.357e+39
3.5
75
406
406
406
406
76
406
406
407
409
77
410
410
410
410
5.407e+39
8.1
5.425e+39
8.1
1.083e+40
16.2
78
411
412
411
411
79
415
415
415
415
5.873e+37
0.1
9.056e+37
0.1
1.493e+38
0.2
80
415
415
415
415
4.413e+38
0.7
6.804e+38
1.0
1.122e+39
1.7
81
428
429
428
429
82
429
429
429
439
7.711e+39
11.5
7.048e+39
10.6
1.476e+40
22.1
83
447
447
447
447
2.994e+39
4.5
1.740e+39
2.6
4.734e+39
7.1
84
448
449
448
449
85
449
449
449
457
2.214e+39
3.3
3.019e+39
4.5
5.233e+39
7.8
86
463
463
465
463
87
480
480
480
480
88
480
480
480
480
8.295e+38
1.2
1.141e+39
1.7
1.970e+39
2.9
89
544
544
544
544
4.022e+39
6.0
1.806e+39
2.7
5.828e+39
8.7
90
548
548
548
548
2.368e+39
3.5
2.738e+39
4.1
5.107e+39
7.6
91
550
551
550
551
92
551
558
551
555
2.359e+39
3.5
2.563e+38
0.4
2.615e+39
3.9
93
558
559
558
558
94
559
560
559
559
1.769e+39
2.6
2.781e+39
4.2
4.550e+39
6.8
95
565
565
567
565
96
567
567
567
567
1.324e+39
2.0
1.420e+39
2.1
2.743e+39
4.1
97
569
569
569
571
98
575
575
575
575
99
580
580
580
580
1.231e+39
1.8
5.767e+38
0.9
1.807e+39
2.7
100
580
580
580
580
2.613e+39
3.9
3.427e+39
5.1
6.041e+39
9.0
101
583
583
583
583
4.545e+39
6.8
3.651e+39
5.5
8.196e+39
12.3
102
586
586
587
586
103
587
592
592
587
104
592
592
592
592
7.504e+39
11.2
5.380e+39
8.1
1.288e+40
19.3
105
592
594
595
592
106
595
596
596
596
107
596
596
598
596
8.287e+38
1.2
1.397e+39
2.1
2.226e+39
3.3
108
602
602
602
604
109
612
612
612
612
110
612
612
613
613
111
613
613
618
618
1.359e+39
2.0
8.710e+38
1.3
2.230e+39
3.3
112
618
618
618
620
1.806e+39
2.7
2.052e+39
3.1
3.858e+39
5.8
113
746
746
746
746
114
748
748
748
748
1.242e+38
0.2
1.380e+38
0.2
2.621e+38
0.4
115
751
751
751
751
2.687e+39
4.0
5.684e+37
0.1
2.744e+39
4.1
116
754
755
754
755
117
773
773
777
773
118
777
777
777
777
4.339e+36
0.0
7.029e+36
0.0
1.137e+37
0.0
119
786
786
786
786
5.866e+38
0.9
1.937e+38
0.3
7.802e+38
1.2
120
787
790
787
789
121
864
864
870
864
122
872
872
872
872
5.084e+38
0.8
1.837e+38
0.3
6.922e+38
1.0
123
874
874
874
874
2.275e+38
0.3
3.711e+38
0.6
5.986e+38
0.9
124
881
881
881
883
125
894
897
894
897
126
897
902
897
897
127
903
903
903
903
6.425e+37
0.1
9.952e+37
0.1
1.638e+38
0.2
128
911
911
911
911
129
911
911
912
911
3.578e+39
5.4
5.743e+38
0.9
4.153e+39
6.2
130
912
912
915
912
2.292e+37
0.0
2.951e+37
0.0
5.243e+37
0.1
131
916
917
916
917
132
917
921
917
917
2.124e+40
31.8
4.335e+38
0.6
2.168e+40
32.5
133
924
924
925
924
134
925
925
927
925
2.848e+38
0.4
3.561e+38
0.5
6.410e+38
1.0
135
937
938
937
938
136
938
942
938
939
1.863e+40
27.9
3.123e+38
0.5
1.894e+40
28.4
137
957
957
957
957
9.934e+37
0.1
1.268e+38
0.2
2.262e+38
0.3
138
961
961
961
961
3.459e+40
51.8
1.916e+39
2.9
3.651e+40
54.7
139
970
970
975
970
140
983
983
983
983
4.801e+38
0.7
5.815e+38
0.9
1.062e+39
1.6
141
986
988
986
988
142
988
991
988
991
5.394e+40
80.8
2.827e+39
4.2
5.677e+40
85.0
143
991
991
991
991
144
991
998
991
1006
2.549e+40
38.2
8.797e+38
1.3
2.637e+40
39.5
145
1030
1030
1033
1030
146
1035
1035
1035
1035
2.050e+39
3.1
2.521e+39
3.8
4.570e+39
6.8
147
1049
1053
1049
1050
148
1053
1053
1060
1053
149
1085
1085
1085
1085
9.372e+38
1.4
7.543e+38
1.1
1.692e+39
2.5
150
1086
1088
1086
1086
151
1088
1112
1112
1088
152
1112
1114
1114
1112
7.735e+39
11.6
6.204e+38
0.9
8.355e+39
12.5
153
1114
1122
1118
1119
154
1122
1123
1122
1122
7.026e+39
10.5
1.388e+39
2.1
8.414e+39
12.6
155
1123
1131
1123
1123
8.782e+38
1.3
1.196e+39
1.8
2.074e+39
3.1
156
1131
1134
1133
1131
157
1136
1136
1136
1136
2.615e+37
0.0
4.375e+37
0.1
6.991e+37
0.1
158
1137
1137
1139
1137
159
1139
1140
1140
1140
160
1140
1144
1147
1172
1.298e+39
1.9
1.565e+39
2.3
2.863e+39
4.3
161
1229
1229
1237
1229
162
1237
1237
1244
1244
163
1244
1244
1249
1247
4.930e+39
7.4
4.054e+38
0.6
5.336e+39
8.0
164
1255
1255
1255
1255
1.714e+39
2.6
2.033e+39
3.0
3.747e+39
5.6
165
1262
1262
1267
1262
166
1267
1267
1267
1267
167
1267
1267
1269
1269
4.870e+39
7.3
1.582e+39
2.4
6.451e+39
9.7
168
1269
1269
1271
1273
2.211e+38
0.3
3.616e+38
0.5
5.828e+38
0.9
169
1297
1298
1297
1298
170
1298
1300
1298
1300
171
1300
1305
1300
1305
3.926e+38
0.6
1.640e+38
0.2
5.566e+38
0.8
172
1305
1306
1305
1306
6.776e+38
1.0
7.215e+38
1.1
1.399e+39
2.1
173
1312
1312
1314
1312
174
1314
1331
1316
1325
175
1350
1350
1350
1350
7.024e+38
1.1
9.235e+38
1.4
1.626e+39
2.4
176
1352
1352
1352
1352
2.569e+39
3.8
2.334e+39
3.5
4.903e+39
7.3
177
1588
1588
1588
1588
1.500e+38
0.2
1.993e+38
0.3
3.493e+38
0.5
178
1589
1589
1589
1589
179
1599
1599
1599
1599
180
1600
1600
1600
1600
1.097e+39
1.6
3.509e+38
0.5
1.448e+39
2.2
181
1621
1621
1622
1621
182
1622
1622
1623
1622
5.873e+37
0.1
9.292e+37
0.1
1.516e+38
0.2
183
1624
1624
1624
1624
184
1624
1624
1624
1624
1.145e+39
1.7
9.979e+38
1.5
2.143e+39
3.2
185
2255
2255
2255
2255
4.437e+40
66.4
1.040e+40
15.6
5.477e+40
82.0
186
2256
2260
2256
2312
187
2360
2360
2369
2360
188
2371
2371
2371
2371
4.483e+39
6.7
6.911e+39
10.3
1.139e+40
17.1
189
2449
2449
2449
2449
4.506e+40
67.5
2.173e+40
32.5
6.680e+40
100.0
190
2456
2462
2456
2462
191
2462
2476
2462
2476
4.519e+38
0.7
6.089e+38
0.9
1.061e+39
1.6
192
2476
2482
2476
2476
1.051e+40
15.7
5.769e+39
8.6
1.628e+40
24.4
193
2482
2500
2485
2482
194
2506
2511
2506
2521
195
2521
2521
2521
2595
1.223e+39
1.8
1.998e+39
3.0
3.221e+39
4.8
196
2595
2595
2609
2624
197
2647
2647
2647
2647
4.507e+39
6.7
2.712e+39
4.1
7.219e+39
10.8
198
2658
2658
2744
2658
199
2744
2744
2757
2765
200
2765
2765
2765
2773
4.491e+39
6.7
5.662e+39
8.5
1.015e+40
15.2
201
2880
2880
2880
2880
5.724e+40
85.7
6.682e+39
10.0
6.393e+40
95.7
202
2887
2888
2887
2888
203
2888
2889
2888
2891
7.086e+39
10.6
1.042e+40
15.6
1.751e+40
26.2
204
2893
2893
2906
2893
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.