-    Na3H(SO4)2     -    Na3H(SO4)2

Theoretical atomic positions and lattice parameters at experimental volum from 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):  8.5812  9.6449  9.1981 
Angles (°):  90.00  108.41  90.00 

Cell contents: 

Number of atoms:  56 
Number of atom types: 
Chemical composition:  36 

Atomic positions (theoretical):

16:  0.1417  0.3078  0.8642 
16:  0.6313  0.3208  0.4070 
11:  0.0000  0.0000  0.0000 
11:  0.5000  0.0000  0.5000 
11:  0.7360  0.9996  0.2695 
11:  0.3839  0.1583  0.1321 
8:  0.1588  0.1562  0.8819 
8:  0.2569  0.3757  0.9982 
8:  0.9668  0.3459  0.8589 
8:  0.1625  0.3566  0.7219 
8:  0.6085  0.3613  0.5519 
8:  0.8103  0.3378  0.4234 
8:  0.5868  0.1746  0.3699 
8:  0.5356  0.4117  0.2821 
1:  0.8925  0.2591  0.8892 
16:  0.8583  0.8078  0.6358 
16:  0.3687  0.8208  0.0930 
11:  0.0000  0.5000  0.5000 
11:  0.5000  0.5000  0.0000 
11:  0.2640  0.4996  0.2305 
11:  0.6161  0.6583  0.3679 
8:  0.8412  0.6562  0.6181 
8:  0.7431  0.8757  0.5018 
8:  0.0332  0.8459  0.6411 
8:  0.8375  0.8566  0.7781 
8:  0.3915  0.8613  0.9481 
8:  0.1897  0.8378  0.0766 
8:  0.4132  0.6746  0.1301 
8:  0.4644  0.9117  0.2179 
1:  0.1075  0.7591  0.6108 
16:  0.8583  0.6922  0.1358 
16:  0.3687  0.6792  0.5930 
11:  0.2640  0.0004  0.7305 
11:  0.6161  0.8417  0.8679 
8:  0.8412  0.8438  0.1181 
8:  0.7431  0.6243  0.0018 
8:  0.0332  0.6541  0.1411 
8:  0.8375  0.6434  0.2781 
8:  0.3915  0.6387  0.4481 
8:  0.1897  0.6622  0.5766 
8:  0.4132  0.8254  0.6301 
8:  0.4644  0.5883  0.7179 
1:  0.1075  0.7409  0.1108 
16:  0.1417  0.1922  0.3642 
16:  0.6313  0.1792  0.9070 
11:  0.7360  0.5004  0.7695 
11:  0.3839  0.3417  0.6321 
8:  0.1588  0.3438  0.3819 
8:  0.2569  0.1243  0.4982 
8:  0.9668  0.1541  0.3589 
8:  0.1625  0.1434  0.2219 
8:  0.6085  0.1387  0.0519 
8:  0.8103  0.1622  0.9234 
8:  0.5868  0.3254  0.8699 
8:  0.5356  0.0883  0.7821 
1:  0.8925  0.2409  0.3892 
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
-17
-11
-17
0
2
0
0
0
0
3
0
0
0
0
4
0
0
0
13
5
13
13
27
14
6
55
55
55
55
1.065e+38
0.1
1.928e+37
0.0
1.258e+38
0.2
7
58
58
62
58
8
66
66
66
66
2.590e+37
0.0
2.769e+37
0.0
5.359e+37
0.1
9
70
70
70
71
10
71
71
71
72
4.824e+37
0.1
1.620e+37
0.0
6.445e+37
0.1
11
72
72
72
76
2.396e+38
0.3
2.643e+38
0.4
5.038e+38
0.7
12
76
76
76
81
13
81
81
81
81
6.677e+38
0.9
3.823e+38
0.5
1.050e+39
1.4
14
81
82
81
82
15
82
86
84
87
16
89
89
89
89
4.669e+38
0.6
3.625e+38
0.5
8.294e+38
1.1
17
90
91
90
92
18
95
95
95
95
19
95
95
95
95
1.372e+38
0.2
1.455e+38
0.2
2.827e+38
0.4
20
97
97
97
97
1.785e+37
0.0
2.926e+37
0.0
4.711e+37
0.1
21
98
99
98
99
22
99
99
99
99
1.181e+38
0.2
1.878e+38
0.3
3.059e+38
0.4
23
99
100
99
101
24
101
101
103
101
25
104
104
104
104
6.700e+38
0.9
6.972e+37
0.1
7.397e+38
1.0
26
107
107
107
107
4.874e+37
0.1
7.953e+37
0.1
1.283e+38
0.2
27
108
108
108
108
28
109
109
109
109
29
109
109
109
109
30
109
109
111
109
2.529e+37
0.0
4.150e+37
0.1
6.678e+37
0.1
31
111
111
112
111
1.074e+38
0.1
9.186e+37
0.1
1.993e+38
0.3
32
112
112
114
112
33
114
114
115
114
9.334e+37
0.1
4.846e+37
0.1
1.418e+38
0.2
34
115
115
116
115
4.397e+37
0.1
7.405e+37
0.1
1.180e+38
0.2
35
116
116
117
116
36
117
117
117
117
5.770e+37
0.1
9.721e+37
0.1
1.549e+38
0.2
37
117
117
118
118
38
118
118
119
119
2.250e+38
0.3
9.759e+37
0.1
3.226e+38
0.4
39
120
121
120
120
40
122
122
122
122
41
125
125
125
125
2.528e+38
0.3
3.427e+37
0.0
2.871e+38
0.4
42
125
125
125
125
1.214e+37
0.0
2.027e+37
0.0
3.241e+37
0.0
43
125
125
126
125
44
128
128
128
128
45
134
134
134
134
4.306e+37
0.1
4.972e+37
0.1
9.278e+37
0.1
46
134
134
134
134
47
134
134
134
135
48
135
135
137
136
49
138
138
138
138
1.179e+37
0.0
1.328e+37
0.0
2.507e+37
0.0
50
145
145
145
145
51
148
150
148
151
52
151
151
152
153
53
153
153
153
154
1.149e+37
0.0
1.580e+37
0.0
2.729e+37
0.0
54
155
155
155
155
5.575e+37
0.1
7.665e+37
0.1
1.324e+38
0.2
55
158
158
158
158
4.472e+37
0.1
3.887e+37
0.1
8.360e+37
0.1
56
158
158
158
158
7.353e+38
1.0
7.151e+37
0.1
8.068e+38
1.1
57
158
158
162
158
58
162
163
163
162
59
163
163
163
163
1.287e+38
0.2
2.114e+38
0.3
3.400e+38
0.5
60
164
165
164
167
61
173
173
173
173
62
173
174
174
174
63
174
176
176
176
1.461e+39
2.0
5.252e+38
0.7
1.986e+39
2.7
64
176
178
178
178
6.029e+37
0.1
6.569e+37
0.1
1.260e+38
0.2
65
178
179
179
178
66
179
179
184
179
5.076e+37
0.1
4.633e+37
0.1
9.709e+37
0.1
67
184
184
194
184
4.237e+37
0.1
4.523e+37
0.1
8.760e+37
0.1
68
194
195
201
197
69
201
201
201
201
4.100e+37
0.1
3.186e+37
0.0
7.286e+37
0.1
70
203
203
203
205
71
205
205
207
208
72
208
208
208
209
2.918e+38
0.4
3.427e+38
0.5
6.345e+38
0.9
73
209
209
217
217
74
219
220
219
227
75
228
228
228
228
9.151e+37
0.1
1.343e+38
0.2
2.258e+38
0.3
76
230
232
230
232
77
232
233
232
233
3.017e+38
0.4
3.949e+37
0.1
3.412e+38
0.5
78
233
258
239
239
79
289
289
290
289
80
290
293
296
291
81
304
304
304
304
1.796e+39
2.5
6.101e+38
0.8
2.406e+39
3.3
82
308
310
308
309
83
310
310
310
310
1.649e+39
2.3
2.343e+39
3.2
3.992e+39
5.5
84
310
315
316
310
85
410
410
410
410
86
411
411
411
411
1.736e+39
2.4
2.622e+39
3.6
4.358e+39
6.0
87
412
412
412
412
88
413
413
413
413
1.524e+39
2.1
2.002e+39
2.8
3.526e+39
4.8
89
426
426
426
426
90
427
427
427
427
91
427
427
427
427
5.645e+38
0.8
7.202e+38
1.0
1.285e+39
1.8
92
427
427
427
427
1.019e+39
1.4
1.676e+39
2.3
2.695e+39
3.7
93
436
436
437
436
94
437
438
438
437
95
438
438
438
438
2.404e+38
0.3
2.094e+38
0.3
4.499e+38
0.6
96
440
440
440
440
3.122e+38
0.4
4.063e+38
0.6
7.185e+38
1.0
97
468
468
468
468
2.184e+39
3.0
3.239e+39
4.5
5.423e+39
7.5
98
473
473
473
473
2.628e+39
3.6
2.156e+39
3.0
4.784e+39
6.6
99
474
474
477
474
100
482
506
482
483
101
528
528
528
528
7.845e+37
0.1
8.339e+37
0.1
1.618e+38
0.2
102
528
528
529
528
103
533
534
533
533
104
534
571
534
534
6.523e+39
9.0
1.892e+39
2.6
8.415e+39
11.6
105
574
574
574
574
8.729e+38
1.2
8.780e+38
1.2
1.751e+39
2.4
106
575
578
575
577
107
578
580
580
578
108
580
584
580
580
1.292e+39
1.8
1.596e+39
2.2
2.888e+39
4.0
109
584
585
584
584
1.082e+39
1.5
1.444e+39
2.0
2.526e+39
3.5
110
585
587
585
586
111
587
589
590
587
112
591
591
591
591
1.305e+39
1.8
1.647e+39
2.3
2.952e+39
4.1
113
592
593
592
593
114
593
596
593
596
2.114e+38
0.3
1.605e+38
0.2
3.719e+38
0.5
115
596
598
596
598
1.021e+38
0.1
1.548e+38
0.2
2.569e+38
0.4
116
598
599
598
599
117
612
612
613
612
118
613
613
613
613
119
613
614
613
614
2.466e+39
3.4
1.792e+39
2.5
4.258e+39
5.9
120
614
616
614
614
3.354e+38
0.5
4.547e+38
0.6
7.900e+38
1.1
121
662
662
662
662
3.905e+39
5.4
2.022e+39
2.8
5.927e+39
8.1
122
664
664
664
664
8.839e+38
1.2
1.008e+39
1.4
1.892e+39
2.6
123
666
666
669
666
124
675
684
675
675
125
819
819
819
819
1.383e+39
1.9
2.162e+39
3.0
3.545e+39
4.9
126
832
832
838
832
127
841
847
841
841
128
847
938
847
847
1.413e+40
19.4
7.066e+38
1.0
1.484e+40
20.4
129
941
943
941
941
130
943
944
943
943
1.193e+38
0.2
1.978e+38
0.3
3.172e+38
0.4
131
944
945
945
944
132
945
977
945
945
4.280e+40
58.9
3.652e+38
0.5
4.317e+40
59.4
133
977
978
977
977
9.757e+37
0.1
1.009e+37
0.0
1.077e+38
0.1
134
978
981
978
982
135
984
984
984
984
4.905e+37
0.1
5.320e+37
0.1
1.022e+38
0.1
136
985
985
985
985
137
985
985
985
985
4.070e+37
0.1
4.951e+37
0.1
9.021e+37
0.1
138
985
987
985
986
139
987
989
987
987
7.268e+40
99.9
5.004e+37
0.1
7.273e+40
100.0
140
989
1059
989
989
141
1076
1076
1077
1076
142
1081
1081
1081
1081
2.412e+38
0.3
2.565e+38
0.4
4.978e+38
0.7
143
1089
1090
1089
1089
144
1090
1091
1090
1090
1.212e+40
16.7
3.254e+39
4.5
1.538e+40
21.1
145
1119
1119
1119
1119
9.162e+38
1.3
6.543e+38
0.9
1.570e+39
2.2
146
1124
1124
1127
1124
147
1127
1127
1128
1127
2.520e+39
3.5
2.888e+39
4.0
5.408e+39
7.4
148
1128
1135
1129
1130
149
1136
1136
1136
1136
8.787e+39
12.1
2.965e+39
4.1
1.175e+40
16.2
150
1137
1137
1149
1137
151
1149
1150
1160
1151
152
1160
1167
1170
1170
153
1170
1170
1176
1176
1.383e+39
1.9
1.641e+39
2.3
3.024e+39
4.2
154
1176
1176
1177
1177
3.218e+39
4.4
2.991e+39
4.1
6.209e+39
8.5
155
1177
1177
1186
1181
4.251e+38
0.6
6.536e+38
0.9
1.079e+39
1.5
156
1186
1189
1187
1194
157
1194
1194
1199
1205
158
1205
1205
1205
1220
2.556e+38
0.4
3.660e+38
0.5
6.216e+38
0.9
159
1220
1220
1221
1221
160
1221
1221
1224
1239
5.978e+38
0.8
9.336e+38
1.3
1.531e+39
2.1
161
1417
1417
1417
1417
8.946e+38
1.2
5.243e+38
0.7
1.419e+39
2.0
162
1417
1417
1417
1417
2.035e+39
2.8
6.485e+38
0.9
2.683e+39
3.7
163
1417
1425
1417
1418
164
1425
1454
1429
1425
165
1582
1585
1582
1585
166
1585
1594
1585
1588
4.418e+39
6.1
1.184e+39
1.6
5.601e+39
7.7
167
1594
1638
1638
1594
168
1638
1673
1651
1638
1.098e+39
1.5
1.710e+39
2.4
2.808e+39
3.9
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.