-    Na3H(SO4)2     -    Na3H(SO4)2

Theoretical atomic positions and lattice parameters at experimental volum from ICSD database; code 85741 

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:  P1 
Lattice parameters (Å):  8.6330  9.6170  9.0820 
Angles (°):  89.988  108.80  90.05 

Symmetry (theoretical): 

Space group:  P1 
Lattice parameters (Å):  8.5678  9.6132  9.1394 
Angles (°):  89.99  108.51  90.001 

Cell contents: 

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

Atomic positions (theoretical):

S:  0.1403  0.3072  0.8580 
S:  0.6306  0.3196  0.4019 
S:  0.1404  0.1900  0.3581 
S:  0.3679  0.8198  0.0881 
S:  0.8581  0.6904  0.1318 
S:  0.3678  0.6776  0.5879 
S:  0.8581  0.8071  0.6317 
S:  0.6306  0.1779  0.9021 
Na:  0.9991  0.9988  0.9946 
Na:  0.4989  0.9982  0.4943 
Na:  0.7357  0.9975  0.2657 
Na:  0.3826  0.1567  0.1262 
Na:  0.9991  0.4985  0.4950 
Na:  0.4994  0.4986  0.9955 
Na:  0.2626  0.4976  0.2242 
Na:  0.6159  0.6564  0.3637 
Na:  0.2626  0.9997  0.7242 
Na:  0.6158  0.8410  0.8637 
Na:  0.7357  0.4999  0.7657 
Na:  0.3828  0.3407  0.6262 
O:  0.1574  0.1550  0.8752 
O:  0.2565  0.3747  0.9931 
O:  0.9656  0.3456  0.8532 
O:  0.1608  0.3566  0.7148 
O:  0.6080  0.3612  0.5474 
O:  0.8101  0.3360  0.4187 
O:  0.5855  0.1730  0.3652 
O:  0.5352  0.4105  0.2755 
O:  0.1575  0.3422  0.3752 
O:  0.2566  0.1224  0.4931 
O:  0.9657  0.1517  0.3533 
O:  0.1609  0.1407  0.2148 
O:  0.3907  0.8614  0.9427 
O:  0.1883  0.8362  0.0709 
O:  0.4128  0.6731  0.1248 
O:  0.4631  0.9106  0.2145 
O:  0.8410  0.8425  0.1145 
O:  0.7418  0.6228  0.9967 
O:  0.0327  0.6520  0.1366 
O:  0.8375  0.6411  0.2750 
O:  0.3906  0.6362  0.4424 
O:  0.1881  0.6612  0.5707 
O:  0.4126  0.8243  0.6247 
O:  0.4630  0.5867  0.7142 
O:  0.8410  0.6549  0.6146 
O:  0.7418  0.8746  0.4966 
O:  0.0327  0.8454  0.6364 
O:  0.8376  0.8564  0.7749 
O:  0.6081  0.1365  0.0477 
O:  0.8102  0.1615  0.9190 
O:  0.5856  0.3245  0.8653 
O:  0.5353  0.0869  0.7759 
H:  0.8912  0.2582  0.8841 
H:  0.8913  0.2390  0.3839 
H:  0.1072  0.7394  0.1058 
H:  0.1073  0.7579  0.6056 
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
18
22
18
29
5
32
32
40
32
6
56
56
56
56
8.026e+37
0.1
1.406e+37
0.0
9.432e+37
0.1
7
59
59
63
59
8
65
65
65
65
1.257e+37
0.0
1.729e+37
0.0
2.986e+37
0.0
9
73
73
73
73
1.974e+38
0.3
2.067e+38
0.3
4.041e+38
0.5
10
73
73
73
73
8.678e+37
0.1
7.513e+37
0.1
1.619e+38
0.2
11
74
75
74
82
12
82
82
82
82
5.509e+38
0.7
3.004e+38
0.4
8.513e+38
1.1
13
82
82
83
83
2.714e+36
0.0
9.048e+35
0.0
3.619e+36
0.0
14
83
83
84
84
1.516e+36
0.0
5.055e+35
0.0
2.022e+36
0.0
15
84
88
85
89
16
90
91
90
91
1.516e+36
0.0
5.055e+35
0.0
2.022e+36
0.0
17
91
92
91
92
5.365e+38
0.7
4.257e+38
0.6
9.622e+38
1.3
18
97
97
97
97
8.544e+37
0.1
8.201e+37
0.1
1.675e+38
0.2
19
97
97
97
97
2.879e+37
0.0
2.980e+37
0.0
5.858e+37
0.1
20
98
98
98
98
4.160e+37
0.1
6.743e+37
0.1
1.090e+38
0.1
21
99
100
99
99
22
101
101
101
101
9.787e+37
0.1
1.574e+38
0.2
2.553e+38
0.3
23
102
102
102
103
24
103
103
105
104
25
106
106
106
106
5.859e+38
0.8
8.258e+37
0.1
6.684e+38
0.9
26
108
108
108
108
4.601e+37
0.1
7.573e+37
0.1
1.217e+38
0.2
27
110
110
110
110
28
110
110
110
110
29
111
111
111
111
2.090e+37
0.0
2.873e+37
0.0
4.963e+37
0.1
30
111
111
112
111
1.233e+38
0.2
7.794e+37
0.1
2.013e+38
0.3
31
112
112
113
112
3.621e+37
0.0
2.446e+37
0.0
6.067e+37
0.1
32
114
114
116
114
33
116
116
117
116
7.983e+37
0.1
4.767e+37
0.1
1.275e+38
0.2
34
117
117
118
117
4.348e+37
0.1
7.260e+37
0.1
1.161e+38
0.2
35
118
118
119
119
36
119
119
119
119
37
119
121
121
120
6.070e+37
0.1
1.024e+38
0.1
1.631e+38
0.2
38
121
121
122
121
2.099e+38
0.3
6.623e+37
0.1
2.761e+38
0.4
39
122
123
122
122
40
125
125
125
125
41
126
126
126
126
2.578e+38
0.3
3.559e+37
0.0
2.934e+38
0.4
42
127
127
127
127
43
127
127
127
127
2.089e+37
0.0
3.525e+37
0.0
5.615e+37
0.1
44
130
130
130
130
45
136
136
136
136
46
136
136
137
136
47
137
137
139
137
3.947e+37
0.1
4.362e+37
0.1
8.309e+37
0.1
48
140
140
140
140
49
140
140
140
142
1.204e+37
0.0
1.381e+37
0.0
2.585e+37
0.0
50
147
147
148
147
51
153
155
153
155
52
155
155
155
157
1.282e+37
0.0
1.763e+37
0.0
3.045e+37
0.0
53
158
158
158
158
54
160
160
160
160
6.304e+38
0.8
6.077e+37
0.1
6.911e+38
0.9
55
162
162
162
162
3.087e+37
0.0
4.871e+37
0.1
7.958e+37
0.1
56
162
162
165
162
4.456e+37
0.1
7.030e+37
0.1
1.149e+38
0.2
57
165
165
166
166
7.949e+35
0.0
2.650e+35
0.0
1.060e+36
0.0
58
166
166
166
166
1.224e+38
0.2
4.662e+37
0.1
1.690e+38
0.2
59
170
170
170
170
60
170
171
170
173
1.132e+38
0.2
1.820e+38
0.2
2.952e+38
0.4
61
176
176
176
176
1.302e+39
1.7
5.095e+38
0.7
1.811e+39
2.4
62
177
177
177
177
63
177
179
179
179
1.412e+37
0.0
4.707e+36
0.0
1.883e+37
0.0
64
179
183
183
182
6.759e+37
0.1
7.437e+37
0.1
1.420e+38
0.2
65
183
183
184
183
66
184
184
187
184
9.107e+37
0.1
7.341e+37
0.1
1.645e+38
0.2
67
187
187
198
187
2.983e+37
0.0
3.183e+37
0.0
6.167e+37
0.1
68
198
200
205
203
69
205
205
206
205
4.507e+37
0.1
3.284e+37
0.0
7.791e+37
0.1
70
207
207
207
209
71
209
209
211
211
72
211
211
212
213
3.268e+38
0.4
3.825e+38
0.5
7.094e+38
0.9
73
213
213
221
222
74
225
226
225
231
75
231
231
231
233
1.034e+38
0.1
1.503e+38
0.2
2.537e+38
0.3
76
235
237
235
237
77
237
239
237
239
2.289e+38
0.3
2.949e+37
0.0
2.584e+38
0.3
78
239
262
244
243
79
294
294
294
294
80
294
298
301
296
81
309
309
309
309
2.138e+39
2.9
7.267e+38
1.0
2.865e+39
3.8
82
312
315
312
313
1.281e+37
0.0
1.423e+37
0.0
2.705e+37
0.0
83
315
316
315
315
4.810e+38
0.6
6.819e+38
0.9
1.163e+39
1.6
84
316
318
320
316
1.437e+39
1.9
2.048e+39
2.7
3.486e+39
4.6
85
412
412
412
412
1.042e+36
0.0
1.112e+36
0.0
2.155e+36
0.0
86
413
413
413
413
1.748e+39
2.3
2.630e+39
3.5
4.378e+39
5.8
87
414
414
414
414
1.487e+37
0.0
2.471e+37
0.0
3.959e+37
0.1
88
415
415
415
415
1.610e+39
2.1
2.133e+39
2.8
3.743e+39
5.0
89
427
427
427
427
90
428
428
428
428
9.894e+36
0.0
1.653e+37
0.0
2.642e+37
0.0
91
428
428
428
428
6.292e+38
0.8
8.085e+38
1.1
1.438e+39
1.9
92
428
428
428
428
9.846e+38
1.3
1.648e+39
2.2
2.633e+39
3.5
93
437
437
438
437
94
438
439
439
438
95
439
440
439
439
2.163e+38
0.3
1.799e+38
0.2
3.962e+38
0.5
96
441
441
441
441
2.650e+38
0.4
3.384e+38
0.5
6.034e+38
0.8
97
470
470
470
470
1.899e+39
2.5
2.822e+39
3.8
4.721e+39
6.3
98
476
476
476
476
2.512e+39
3.3
2.057e+39
2.7
4.569e+39
6.1
99
476
476
481
476
5.662e+37
0.1
5.530e+37
0.1
1.119e+38
0.1
100
485
509
485
486
2.767e+36
0.0
1.684e+36
0.0
4.451e+36
0.0
101
526
526
526
526
3.393e+37
0.0
3.130e+37
0.0
6.522e+37
0.1
102
527
527
527
527
3.389e+37
0.0
2.973e+37
0.0
6.362e+37
0.1
103
531
533
531
531
3.277e+38
0.4
9.468e+37
0.1
4.224e+38
0.6
104
533
572
533
533
6.081e+39
8.1
1.789e+39
2.4
7.870e+39
10.5
105
575
575
575
575
8.795e+38
1.2
8.758e+38
1.2
1.755e+39
2.3
106
576
579
576
578
7.434e+36
0.0
7.621e+36
0.0
1.505e+37
0.0
107
579
581
581
579
1.104e+36
0.0
1.518e+36
0.0
2.622e+36
0.0
108
581
585
581
581
1.391e+39
1.9
1.718e+39
2.3
3.109e+39
4.1
109
585
586
585
585
1.149e+39
1.5
1.545e+39
2.1
2.694e+39
3.6
110
586
588
586
587
111
588
591
590
588
112
592
592
592
592
1.376e+39
1.8
1.729e+39
2.3
3.106e+39
4.1
113
593
594
593
594
114
594
597
594
597
2.353e+38
0.3
1.770e+38
0.2
4.123e+38
0.5
115
597
599
597
599
9.836e+37
0.1
1.595e+38
0.2
2.579e+38
0.3
116
599
601
599
601
117
613
613
614
613
118
615
615
615
615
119
615
615
615
615
2.656e+39
3.5
1.945e+39
2.6
4.601e+39
6.1
120
615
617
615
615
3.568e+38
0.5
4.897e+38
0.7
8.466e+38
1.1
121
667
667
667
667
4.190e+39
5.6
1.933e+39
2.6
6.122e+39
8.2
122
668
668
668
668
8.547e+38
1.1
9.686e+38
1.3
1.823e+39
2.4
123
670
670
674
670
5.893e+37
0.1
2.708e+37
0.0
8.601e+37
0.1
124
680
688
680
680
1.852e+36
0.0
1.134e+36
0.0
2.985e+36
0.0
125
813
813
813
813
1.233e+39
1.6
1.934e+39
2.6
3.167e+39
4.2
126
827
827
834
827
1.006e+38
0.1
3.934e+37
0.1
1.399e+38
0.2
127
835
842
835
835
1.043e+39
1.4
5.575e+37
0.1
1.099e+39
1.5
128
842
941
842
842
1.190e+40
15.9
5.665e+38
0.8
1.247e+40
16.6
129
945
947
945
945
3.417e+35
0.0
4.699e+35
0.0
8.116e+35
0.0
130
947
947
947
947
1.307e+38
0.2
1.609e+38
0.2
2.916e+38
0.4
131
947
948
948
947
4.208e+38
0.6
3.311e+36
0.0
4.241e+38
0.6
132
948
977
949
948
3.827e+40
51.0
2.844e+38
0.4
3.855e+40
51.4
133
977
979
977
978
3.348e+37
0.0
6.587e+36
0.0
4.007e+37
0.1
134
979
984
979
983
1.142e+37
0.0
2.780e+36
0.0
1.420e+37
0.0
135
984
984
984
984
4.216e+37
0.1
4.333e+37
0.1
8.548e+37
0.1
136
987
987
987
987
7.700e+36
0.0
2.713e+36
0.0
1.041e+37
0.0
137
988
988
988
988
2.112e+38
0.3
5.250e+34
0.0
2.113e+38
0.3
138
988
990
988
988
7.361e+37
0.1
5.991e+37
0.1
1.335e+38
0.2
139
990
991
990
990
7.496e+40
99.9
5.676e+37
0.1
7.501e+40
100.0
140
991
1061
991
991
1.784e+38
0.2
4.644e+35
0.0
1.789e+38
0.2
141
1079
1079
1081
1079
142
1085
1085
1085
1085
2.440e+38
0.3
2.590e+38
0.3
5.030e+38
0.7
143
1092
1093
1092
1092
1.951e+37
0.0
4.855e+36
0.0
2.436e+37
0.0
144
1093
1095
1093
1093
1.142e+40
15.2
3.094e+39
4.1
1.451e+40
19.3
145
1122
1122
1122
1122
6.503e+38
0.9
5.548e+38
0.7
1.205e+39
1.6
146
1128
1128
1130
1128
5.762e+36
0.0
4.604e+36
0.0
1.037e+37
0.0
147
1130
1130
1131
1130
2.291e+39
3.1
2.620e+39
3.5
4.911e+39
6.5
148
1131
1137
1132
1132
7.098e+37
0.1
8.069e+37
0.1
1.517e+38
0.2
149
1138
1138
1138
1138
8.608e+39
11.5
2.800e+39
3.7
1.141e+40
15.2
150
1139
1139
1153
1139
1.490e+38
0.2
4.967e+37
0.1
1.987e+38
0.3
151
1153
1153
1163
1154
152
1163
1170
1173
1173
3.833e+35
0.0
3.671e+35
0.0
7.504e+35
0.0
153
1173
1173
1178
1178
9.888e+38
1.3
1.195e+39
1.6
2.184e+39
2.9
154
1178
1178
1181
1181
3.333e+39
4.4
3.249e+39
4.3
6.582e+39
8.8
155
1181
1181
1188
1184
4.638e+38
0.6
7.076e+38
0.9
1.171e+39
1.6
156
1188
1190
1190
1197
6.240e+35
0.0
5.114e+35
0.0
1.135e+36
0.0
157
1197
1197
1202
1209
158
1209
1209
1209
1222
2.658e+38
0.4
3.781e+38
0.5
6.439e+38
0.9
159
1222
1222
1222
1223
8.074e+36
0.0
1.261e+37
0.0
2.069e+37
0.0
160
1223
1223
1226
1241
5.630e+38
0.8
8.834e+38
1.2
1.446e+39
1.9
161
1415
1416
1415
1415
1.261e+39
1.7
3.223e+38
0.4
1.583e+39
2.1
162
1416
1417
1416
1417
1.062e+39
1.4
4.272e+38
0.6
1.489e+39
2.0
163
1417
1424
1417
1417
3.836e+38
0.5
3.122e+38
0.4
6.958e+38
0.9
164
1424
1455
1430
1424
1.238e+37
0.0
3.874e+36
0.0
1.625e+37
0.0
165
1568
1573
1568
1571
6.982e+38
0.9
1.898e+38
0.3
8.880e+38
1.2
166
1575
1582
1575
1578
2.565e+39
3.4
6.948e+38
0.9
3.260e+39
4.3
167
1583
1628
1627
1583
1.790e+38
0.2
5.158e+37
0.1
2.306e+38
0.3
168
1628
1657
1640
1628
8.575e+38
1.1
1.346e+39
1.8
2.203e+39
2.9
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.