-    WEGSCHEIDERITE     -    Na5CO3(HCO3)3

Theoretical atomic positions and lattice parameters at experimental volum from AMCSD 

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):  3.4762  10.0393  15.5969 
Angles (°):  107.770  95.589  95.028 

Symmetry (theoretical): 

Space group:  P-1 
Lattice parameters (Å):  3.4841  10.0003  15.5910 
Angles (°):  107.46  95.81  94.67 

Cell contents: 

Number of atoms:  48 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Na:  0.7868  0.6721  0.0488 
Na:  0.8055  0.1803  0.0947 
Na:  0.1752  0.7167  0.2799 
Na:  0.4103  0.2143  0.3060 
Na:  0.7673  0.7476  0.4753 
C:  0.4243  0.4744  0.1390 
C:  0.1344  0.4716  0.3793 
C:  0.2184  0.9375  0.1319 
C:  0.7492  0.9941  0.3813 
O:  0.2965  0.5545  0.0974 
O:  0.3797  0.3422  0.1092 
O:  0.6228  0.5385  0.2216 
O:  0.9287  0.3878  0.3075 
O:  0.1810  0.6034  0.3962 
O:  0.3061  0.4127  0.4349 
O:  0.2802  0.8519  0.0590 
O:  0.2869  0.0700  0.1541 
O:  0.0590  0.8809  0.1898 
O:  0.8714  0.0600  0.3288 
O:  0.7318  0.8622  0.3631 
O:  0.6406  0.0710  0.4570 
H:  0.7362  0.4681  0.2540 
H:  0.5000  0.5000  0.5000 
H:  0.9802  0.9580  0.2454 
H:  0.5000  0.0000  0.5000 
Na:  0.2132  0.3279  0.9512 
Na:  0.1945  0.8197  0.9053 
Na:  0.8248  0.2833  0.7201 
Na:  0.5897  0.7857  0.6940 
Na:  0.2327  0.2524  0.5247 
C:  0.5757  0.5256  0.8610 
C:  0.8656  0.5284  0.6207 
C:  0.7816  0.0625  0.8681 
C:  0.2508  0.0059  0.6187 
O:  0.7035  0.4455  0.9026 
O:  0.6203  0.6578  0.8908 
O:  0.3772  0.4615  0.7784 
O:  0.0713  0.6122  0.6925 
O:  0.8190  0.3966  0.6038 
O:  0.6939  0.5873  0.5651 
O:  0.7198  0.1481  0.9410 
O:  0.7131  0.9300  0.8459 
O:  0.9410  0.1191  0.8102 
O:  0.1286  0.9400  0.6712 
O:  0.2682  0.1378  0.6369 
O:  0.3594  0.9290  0.5430 
H:  0.2638  0.5319  0.7460 
H:  0.0198  0.0420  0.7546 
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
ac
0
0
0
0
2
ac
0
0
0
0
3
ac
0
0
0
0
4
Au
44
47
45
44
5
Ag
48
48
48
48
6.653e+38
1.6
9.456e+38
2.3
1.611e+39
3.9
6
Au
50
59
51
52
7
Au
60
61
61
60
8
Ag
61
62
62
61
3.492e+38
0.8
4.204e+38
1.0
7.697e+38
1.8
9
Au
65
67
66
71
10
Ag
71
71
71
71
2.972e+39
7.1
4.517e+39
10.8
7.489e+39
18.0
11
Ag
78
78
78
78
8.623e+38
2.1
8.879e+38
2.1
1.750e+39
4.2
12
Au
78
82
79
79
13
Au
86
89
88
89
14
Ag
89
90
89
91
1.358e+38
0.3
1.983e+38
0.5
3.341e+38
0.8
15
Ag
91
91
91
91
3.668e+39
8.8
3.231e+39
7.8
6.899e+39
16.6
16
Au
93
93
93
93
17
Au
94
96
96
96
18
Ag
96
102
100
96
1.009e+39
2.4
1.402e+39
3.4
2.410e+39
5.8
19
Ag
102
106
102
102
5.765e+38
1.4
5.239e+38
1.3
1.100e+39
2.6
20
Ag
106
106
106
106
8.830e+38
2.1
7.464e+38
1.8
1.629e+39
3.9
21
Au
108
109
108
109
22
Ag
109
109
109
109
1.160e+39
2.8
1.064e+39
2.6
2.224e+39
5.3
23
Au
111
112
112
113
24
Ag
115
115
115
115
1.049e+39
2.5
1.466e+39
3.5
2.515e+39
6.0
25
Au
115
117
115
117
26
Au
121
125
121
123
27
Ag
125
127
125
125
9.477e+37
0.2
1.017e+38
0.2
1.965e+38
0.5
28
Au
131
131
131
131
29
Ag
131
134
131
132
1.227e+39
2.9
9.779e+38
2.3
2.205e+39
5.3
30
Au
134
136
134
136
31
Au
138
139
139
139
32
Ag
139
141
141
142
2.056e+39
4.9
2.276e+39
5.5
4.332e+39
10.4
33
Ag
142
142
142
144
5.013e+38
1.2
4.030e+38
1.0
9.043e+38
2.2
34
Au
144
147
145
145
35
Ag
147
147
147
147
8.213e+38
2.0
1.068e+39
2.6
1.890e+39
4.5
36
Au
148
149
149
149
37
Ag
149
149
150
150
8.956e+38
2.1
7.544e+38
1.8
1.650e+39
4.0
38
Au
153
153
153
155
39
Ag
155
155
155
155
5.541e+38
1.3
5.607e+38
1.3
1.115e+39
2.7
40
Au
158
162
158
158
41
Au
164
166
164
166
42
Ag
166
167
166
166
8.066e+38
1.9
4.708e+38
1.1
1.277e+39
3.1
43
Au
168
169
168
169
44
Ag
169
171
169
171
1.801e+39
4.3
1.797e+39
4.3
3.598e+39
8.6
45
Au
171
173
171
173
46
Au
173
174
174
174
47
Ag
174
180
175
174
3.340e+38
0.8
1.414e+38
0.3
4.754e+38
1.1
48
Ag
180
181
180
180
1.349e+39
3.2
1.378e+39
3.3
2.727e+39
6.5
49
Ag
183
183
183
183
5.701e+38
1.4
5.861e+38
1.4
1.156e+39
2.8
50
Au
185
186
185
186
51
Ag
186
186
186
186
1.271e+39
3.0
1.440e+39
3.5
2.710e+39
6.5
52
Ag
189
189
189
189
5.013e+38
1.2
7.516e+38
1.8
1.253e+39
3.0
53
Au
194
195
194
195
54
Au
196
196
197
198
55
Au
198
199
199
199
56
Ag
199
200
199
200
4.184e+38
1.0
4.536e+38
1.1
8.720e+38
2.1
57
Au
201
202
203
202
58
Ag
204
204
204
204
4.562e+38
1.1
5.269e+38
1.3
9.831e+38
2.4
59
Au
205
205
205
206
60
Au
206
211
211
211
61
Ag
211
217
211
213
1.426e+39
3.4
1.064e+39
2.6
2.490e+39
6.0
62
Ag
217
219
217
217
1.755e+39
4.2
2.841e+39
6.8
4.596e+39
11.0
63
Au
220
221
221
221
64
Ag
221
221
222
222
1.718e+39
4.1
1.517e+39
3.6
3.235e+39
7.8
65
Au
225
227
227
227
66
Ag
227
231
231
231
6.037e+38
1.4
5.128e+38
1.2
1.116e+39
2.7
67
Ag
231
232
232
232
1.529e+39
3.7
1.205e+39
2.9
2.735e+39
6.6
68
Ag
232
234
236
242
5.364e+38
1.3
5.591e+38
1.3
1.095e+39
2.6
69
Au
242
244
242
244
70
Ag
244
244
244
244
6.379e+38
1.5
5.213e+38
1.3
1.159e+39
2.8
71
Au
245
246
256
256
72
Ag
256
256
260
259
3.472e+38
0.8
3.090e+38
0.7
6.562e+38
1.6
73
Ag
260
260
274
260
2.824e+38
0.7
3.384e+38
0.8
6.208e+38
1.5
74
Ag
274
274
286
274
2.318e+39
5.6
3.541e+38
0.8
2.672e+39
6.4
75
Au
287
292
294
288
76
Au
294
296
304
304
77
Ag
424
424
424
424
1.599e+39
3.8
1.854e+39
4.5
3.454e+39
8.3
78
Ag
435
435
435
435
1.813e+39
4.4
6.362e+38
1.5
2.450e+39
5.9
79
Au
506
608
509
507
80
Au
618
622
624
644
81
Ag
648
648
648
648
82
Au
648
649
648
650
7.196e+38
1.7
6.159e+38
1.5
1.336e+39
3.2
83
Ag
650
650
650
650
5.306e+38
1.3
4.721e+38
1.1
1.003e+39
2.4
84
Au
651
652
651
653
85
Au
657
659
658
659
86
Au
661
672
662
673
87
Ag
673
673
673
673
5.872e+38
1.4
6.295e+38
1.5
1.217e+39
2.9
88
Au
673
673
673
676
89
Ag
677
677
677
677
5.435e+38
1.3
3.527e+38
0.8
8.961e+38
2.2
90
Au
679
679
679
693
91
Ag
693
693
693
696
6.570e+38
1.6
9.185e+38
2.2
1.575e+39
3.8
92
Ag
696
696
696
700
3.905e+38
0.9
2.559e+38
0.6
6.463e+38
1.6
93
Au
778
786
780
778
94
Ag
786
797
786
786
1.398e+39
3.4
2.835e+38
0.7
1.682e+39
4.0
95
Ag
797
803
797
797
2.115e+39
5.1
1.775e+38
0.4
2.293e+39
5.5
96
Au
822
823
823
823
97
Ag
824
824
824
824
5.275e+37
0.1
7.551e+37
0.2
1.283e+38
0.3
98
Au
825
825
825
825
99
Ag
825
829
825
825
8.070e+37
0.2
7.433e+37
0.2
1.550e+38
0.4
100
Au
829
830
829
829
101
Au
831
832
831
831
102
Ag
832
834
832
832
5.914e+37
0.1
7.686e+37
0.2
1.360e+38
0.3
103
Ag
834
866
834
834
8.813e+37
0.2
3.859e+37
0.1
1.267e+38
0.3
104
Au
933
935
943
1023
105
Au
1024
1024
1024
1025
106
Ag
1025
1025
1025
1030
7.908e+39
19.0
1.121e+39
2.7
9.029e+39
21.7
107
Ag
1031
1031
1031
1031
1.737e+40
41.7
8.547e+38
2.1
1.822e+40
43.7
108
Au
1031
1031
1032
1040
109
Au
1048
1049
1048
1048
110
Au
1050
1051
1051
1066
111
Ag
1066
1066
1066
1067
1.440e+39
3.5
8.144e+38
2.0
2.254e+39
5.4
112
Ag
1067
1067
1067
1105
2.834e+40
68.0
3.096e+38
0.7
2.865e+40
68.8
113
Ag
1105
1105
1105
1105
1.198e+38
0.3
1.152e+38
0.3
2.351e+38
0.6
114
Au
1105
1110
1105
1126
115
Ag
1127
1127
1127
1127
116
Au
1127
1139
1127
1128
3.928e+38
0.9
3.696e+38
0.9
7.624e+38
1.8
117
Au
1257
1259
1258
1258
118
Au
1267
1268
1269
1301
119
Ag
1344
1344
1344
1344
2.884e+39
6.9
4.262e+39
10.2
7.146e+39
17.1
120
Au
1349
1371
1352
1351
121
Au
1375
1376
1379
1395
122
Ag
1395
1395
1395
1400
5.914e+39
14.2
1.059e+39
2.5
6.973e+39
16.7
123
Ag
1422
1422
1422
1422
2.552e+39
6.1
4.200e+38
1.0
2.972e+39
7.1
124
Au
1434
1436
1437
1435
125
Ag
1437
1437
1438
1437
2.746e+39
6.6
2.810e+38
0.7
3.027e+39
7.3
126
Au
1441
1441
1444
1449
127
Au
1451
1453
1455
1457
128
Ag
1459
1459
1459
1459
3.007e+39
7.2
1.768e+39
4.2
4.775e+39
11.5
129
Ag
1461
1461
1461
1461
5.753e+38
1.4
5.528e+38
1.3
1.128e+39
2.7
130
Au
1463
1464
1465
1482
131
Ag
1522
1522
1522
1522
6.457e+38
1.5
9.854e+38
2.4
1.631e+39
3.9
132
Au
1527
1528
1533
1527
133
Au
1564
1565
1565
1571
134
Ag
1571
1571
1571
1572
1.402e+39
3.4
1.061e+39
2.5
2.463e+39
5.9
135
Au
1628
1629
1643
1631
136
Ag
1652
1652
1652
1652
3.385e+38
0.8
4.183e+38
1.0
7.569e+38
1.8
137
Ag
1664
1664
1664
1664
1.523e+38
0.4
9.231e+37
0.2
2.446e+38
0.6
138
Au
1665
1666
1695
1667
139
Au
1699
1699
1703
1705
140
Au
1721
1721
1728
1730
141
Au
2268
2282
2283
2276
142
Ag
2283
2283
2297
2283
1.896e+40
45.5
2.271e+40
54.5
4.167e+40
100.0
143
Au
2387
2396
2388
2432
144
Ag
2432
2432
2432
2438
3.065e+40
73.6
7.025e+39
16.9
3.768e+40
90.4
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.