-    THERMONATRITE     -    Na2CO3.H2O

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 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:  29  P2_1ab 
Lattice parameters (Å):  6.4720  10.7240  5.2590 
Angles (°):  90.0  90.0  90.0 

Symmetry (theoretical): 

Space group:  29  P2_1ab 
Lattice parameters (Å):  6.1049  10.4765  5.0999 
Angles (°):  90.0  90.0  90.0 

Cell contents: 

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

Atomic positions (theoretical):

Na:  0.9899  0.1876  0.1495 
Na:  0.0734  0.0015  0.6394 
C:  0.7853  0.2551  0.6123 
O:  0.7977  0.1350  0.5628 
O:  0.8016  0.3360  0.4272 
O:  0.7566  0.2919  0.8494 
O:  0.0341  0.9726  0.0781 
H:  0.1529  0.9356  0.1898 
H:  0.9124  0.9074  0.0988 
Na:  0.4899  0.8124  0.8505 
Na:  0.5734  0.9985  0.3606 
C:  0.2853  0.7449  0.3877 
O:  0.2977  0.8650  0.4372 
O:  0.3016  0.6640  0.5728 
O:  0.2566  0.7081  0.1506 
O:  0.5341  0.0274  0.9219 
H:  0.6529  0.0644  0.8102 
H:  0.4124  0.0926  0.9012 
Na:  0.9899  0.6876  0.8505 
Na:  0.0734  0.5015  0.3606 
C:  0.7853  0.7551  0.3877 
O:  0.7977  0.6350  0.4372 
O:  0.8016  0.8360  0.5728 
O:  0.7566  0.7919  0.1506 
O:  0.0341  0.4726  0.9219 
H:  0.1529  0.4356  0.8102 
H:  0.9124  0.4074  0.9012 
Na:  0.4899  0.3124  0.1495 
Na:  0.5734  0.4985  0.6394 
C:  0.2853  0.2449  0.6123 
O:  0.2977  0.3650  0.5628 
O:  0.3016  0.1640  0.4272 
O:  0.2566  0.2081  0.8494 
O:  0.5341  0.5274  0.0781 
H:  0.6529  0.5644  0.1898 
H:  0.4124  0.5926  0.0988 
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
TBD
0
0
0
0
2
TBD
0
0
0
0
3
TBD
0
0
0
0
4
TBD
74
74
74
74
2.179e+36
0.0
2.996e+36
0.0
5.175e+36
0.0
5
TBD
74
74
74
74
1.087e+39
1.4
3.081e+38
0.4
1.395e+39
1.8
6
TBD
85
85
85
86
1.220e+38
0.2
1.677e+38
0.2
2.897e+38
0.4
7
TBD
104
104
104
104
1.820e+38
0.2
2.502e+38
0.3
4.322e+38
0.6
8
TBD
104
104
104
104
6.421e+38
0.8
8.828e+38
1.1
1.525e+39
2.0
9
TBD
106
109
106
106
1.034e+39
1.3
7.693e+38
1.0
1.804e+39
2.3
10
TBD
109
117
109
109
8.514e+37
0.1
1.171e+38
0.2
2.022e+38
0.3
11
TBD
126
126
126
126
3.827e+38
0.5
5.262e+38
0.7
9.089e+38
1.2
12
TBD
126
126
126
127
2.177e+38
0.3
2.993e+38
0.4
5.169e+38
0.7
13
TBD
127
130
127
127
1.490e+39
1.9
1.019e+39
1.3
2.510e+39
3.3
14
TBD
131
131
131
131
6.320e+39
8.2
8.690e+39
11.3
1.501e+40
19.5
15
TBD
132
132
132
132
9.887e+36
0.0
1.359e+37
0.0
2.348e+37
0.0
16
TBD
137
137
139
137
1.430e+39
1.9
1.966e+39
2.5
3.395e+39
4.4
17
TBD
143
144
143
143
1.248e+39
1.6
6.511e+38
0.8
1.899e+39
2.5
18
TBD
145
145
145
145
1.124e+37
0.0
1.546e+37
0.0
2.670e+37
0.0
19
TBD
147
147
147
147
6.551e+37
0.1
3.905e+37
0.1
1.046e+38
0.1
20
TBD
151
151
151
152
3.253e+39
4.2
4.473e+39
5.8
7.727e+39
10.0
21
TBD
161
161
161
161
6.117e+37
0.1
8.411e+37
0.1
1.453e+38
0.2
22
TBD
161
166
161
161
2.250e+39
2.9
4.240e+38
0.5
2.674e+39
3.5
23
TBD
169
169
170
169
6.019e+38
0.8
8.276e+38
1.1
1.430e+39
1.9
24
TBD
172
172
172
176
2.323e+38
0.3
3.194e+38
0.4
5.517e+38
0.7
25
TBD
179
179
183
179
6.642e+38
0.9
9.133e+38
1.2
1.577e+39
2.0
26
TBD
183
183
183
183
4.265e+39
5.5
5.864e+39
7.6
1.013e+40
13.1
27
TBD
183
183
184
183
7.563e+38
1.0
3.207e+38
0.4
1.077e+39
1.4
28
TBD
184
184
185
184
2.871e+37
0.0
3.948e+37
0.1
6.819e+37
0.1
29
TBD
188
188
188
188
1.706e+38
0.2
2.346e+38
0.3
4.052e+38
0.5
30
TBD
196
196
196
196
3.854e+37
0.0
5.299e+37
0.1
9.153e+37
0.1
31
TBD
198
200
198
198
2.564e+38
0.3
1.491e+38
0.2
4.055e+38
0.5
32
TBD
200
201
200
200
1.915e+37
0.0
2.633e+37
0.0
4.549e+37
0.1
33
TBD
201
203
203
201
7.749e+38
1.0
1.066e+39
1.4
1.840e+39
2.4
34
TBD
203
205
208
208
8.037e+37
0.1
1.105e+38
0.1
1.909e+38
0.2
35
TBD
208
208
209
210
4.876e+37
0.1
6.705e+37
0.1
1.158e+38
0.2
36
TBD
210
210
219
217
37
TBD
221
222
221
221
3.784e+37
0.0
1.700e+36
0.0
3.954e+37
0.1
38
TBD
222
227
222
222
2.615e+37
0.0
3.596e+37
0.0
6.212e+37
0.1
39
TBD
227
232
233
227
3.303e+36
0.0
4.542e+36
0.0
7.845e+36
0.0
40
TBD
236
237
236
236
4.187e+38
0.5
1.622e+38
0.2
5.809e+38
0.8
41
TBD
237
239
239
237
2.281e+38
0.3
3.136e+38
0.4
5.418e+38
0.7
42
TBD
239
244
245
245
5.491e+36
0.0
7.550e+36
0.0
1.304e+37
0.0
43
TBD
245
245
246
246
44
TBD
246
246
246
254
6.770e+37
0.1
9.309e+37
0.1
1.608e+38
0.2
45
TBD
254
254
254
254
2.776e+38
0.4
1.782e+38
0.2
4.559e+38
0.6
46
TBD
254
256
254
262
1.087e+38
0.1
1.495e+38
0.2
2.582e+38
0.3
47
TBD
262
262
263
268
48
TBD
272
276
272
272
1.653e+39
2.1
3.369e+38
0.4
1.990e+39
2.6
49
TBD
276
281
276
277
7.060e+38
0.9
9.708e+38
1.3
1.677e+39
2.2
50
TBD
281
285
281
281
3.759e+38
0.5
5.169e+38
0.7
8.929e+38
1.2
51
TBD
285
286
285
286
4.519e+38
0.6
6.214e+38
0.8
1.073e+39
1.4
52
TBD
286
286
299
297
2.328e+38
0.3
3.201e+38
0.4
5.529e+38
0.7
53
TBD
299
299
304
299
1.535e+39
2.0
2.110e+39
2.7
3.645e+39
4.7
54
TBD
304
304
315
316
4.742e+38
0.6
6.521e+38
0.8
1.126e+39
1.5
55
TBD
316
316
316
318
2.482e+37
0.0
3.413e+37
0.0
5.895e+37
0.1
56
TBD
318
343
318
329
2.762e+38
0.4
6.982e+37
0.1
3.460e+38
0.4
57
TBD
372
372
372
375
5.110e+38
0.7
7.027e+38
0.9
1.214e+39
1.6
58
TBD
380
383
380
380
1.751e+39
2.3
8.241e+37
0.1
1.834e+39
2.4
59
TBD
383
384
394
383
3.818e+37
0.0
5.250e+37
0.1
9.068e+37
0.1
60
TBD
407
407
407
407
4.846e+38
0.6
6.663e+38
0.9
1.151e+39
1.5
61
TBD
669
669
669
669
1.558e+39
2.0
9.632e+38
1.2
2.521e+39
3.3
62
TBD
678
678
678
679
4.940e+38
0.6
6.793e+38
0.9
1.173e+39
1.5
63
TBD
683
683
683
683
1.439e+39
1.9
1.979e+39
2.6
3.418e+39
4.4
64
TBD
685
685
687
685
1.086e+38
0.1
1.493e+38
0.2
2.578e+38
0.3
65
TBD
693
693
693
693
1.180e+38
0.2
1.622e+38
0.2
2.802e+38
0.4
66
TBD
696
696
696
696
1.467e+38
0.2
2.018e+38
0.3
3.485e+38
0.5
67
TBD
698
698
698
698
9.342e+38
1.2
4.770e+38
0.6
1.411e+39
1.8
68
TBD
698
698
698
699
7.904e+36
0.0
1.087e+37
0.0
1.877e+37
0.0
69
TBD
741
744
741
741
2.845e+38
0.4
1.174e+38
0.2
4.020e+38
0.5
70
TBD
748
748
748
748
8.704e+36
0.0
1.197e+37
0.0
2.067e+37
0.0
71
TBD
806
806
806
808
1.462e+39
1.9
2.011e+39
2.6
3.473e+39
4.5
72
TBD
816
816
816
816
3.842e+39
5.0
5.283e+39
6.8
9.126e+39
11.8
73
TBD
849
859
849
849
74
TBD
859
868
859
859
4.960e+38
0.6
6.820e+38
0.9
1.178e+39
1.5
75
TBD
875
875
876
875
1.661e+38
0.2
2.284e+38
0.3
3.945e+38
0.5
76
TBD
876
876
876
876
1.362e+38
0.2
1.873e+38
0.2
3.235e+38
0.4
77
TBD
896
896
896
899
3.094e+38
0.4
4.254e+38
0.6
7.348e+38
1.0
78
TBD
899
899
899
899
5.585e+38
0.7
7.680e+38
1.0
1.327e+39
1.7
79
TBD
928
928
928
928
7.069e+38
0.9
1.311e+38
0.2
8.380e+38
1.1
80
TBD
932
932
932
932
1.427e+38
0.2
1.962e+38
0.3
3.389e+38
0.4
81
TBD
1012
1012
1015
1012
2.386e+37
0.0
3.281e+37
0.0
5.667e+37
0.1
82
TBD
1016
1016
1016
1016
6.402e+37
0.1
8.803e+37
0.1
1.520e+38
0.2
83
TBD
1016
1016
1016
1019
6.839e+37
0.1
9.404e+37
0.1
1.624e+38
0.2
84
TBD
1019
1021
1019
1024
3.650e+39
4.7
1.210e+39
1.6
4.860e+39
6.3
85
TBD
1086
1086
1086
1086
5.161e+37
0.1
7.096e+37
0.1
1.226e+38
0.2
86
TBD
1087
1087
1087
1087
4.746e+40
61.5
1.208e+39
1.6
4.867e+40
63.1
87
TBD
1088
1088
1088
1088
4.779e+37
0.1
6.571e+37
0.1
1.135e+38
0.1
88
TBD
1088
1088
1089
1088
3.866e+37
0.1
5.315e+37
0.1
9.181e+37
0.1
89
TBD
1415
1416
1415
1415
3.142e+38
0.4
1.201e+37
0.0
3.262e+38
0.4
90
TBD
1420
1420
1420
1424
4.386e+38
0.6
6.030e+38
0.8
1.042e+39
1.4
91
TBD
1424
1424
1427
1427
4.636e+38
0.6
6.374e+38
0.8
1.101e+39
1.4
92
TBD
1427
1427
1434
1427
7.648e+38
1.0
1.052e+39
1.4
1.816e+39
2.4
93
TBD
1466
1466
1473
1466
5.068e+37
0.1
6.969e+37
0.1
1.204e+38
0.2
94
TBD
1473
1473
1475
1475
3.055e+37
0.0
4.201e+37
0.1
7.257e+37
0.1
95
TBD
1475
1475
1558
1555
1.923e+38
0.2
1.294e+38
0.2
3.217e+38
0.4
96
TBD
1563
1563
1563
1563
1.597e+39
2.1
2.197e+39
2.8
3.794e+39
4.9
97
TBD
1627
1627
1638
1627
4.255e+37
0.1
5.851e+37
0.1
1.011e+38
0.1
98
TBD
1644
1644
1644
1648
5.925e+35
0.0
8.147e+35
0.0
1.407e+36
0.0
99
TBD
1661
1661
1661
1661
1.204e+37
0.0
1.655e+37
0.0
2.859e+37
0.0
100
TBD
1668
1668
1668
1668
1.142e+39
1.5
4.023e+38
0.5
1.544e+39
2.0
101
TBD
2829
2856
2829
2829
4.262e+40
55.3
4.859e+39
6.3
4.748e+40
61.6
102
TBD
2856
2866
2856
2856
8.650e+39
11.2
1.189e+40
15.4
2.054e+40
26.6
103
TBD
2866
2867
2867
2866
1.841e+40
23.9
2.531e+40
32.8
4.372e+40
56.7
104
TBD
2867
2887
2901
2867
8.293e+38
1.1
1.140e+39
1.5
1.970e+39
2.6
105
TBD
3085
3090
3085
3085
7.687e+40
99.7
2.652e+38
0.3
7.713e+40
100.0
106
TBD
3090
3097
3090
3090
9.104e+39
11.8
1.252e+40
16.2
2.162e+40
28.0
107
TBD
3097
3108
3110
3097
7.283e+39
9.4
1.001e+40
13.0
1.730e+40
22.4
108
TBD
3110
3110
3118
3132
5.361e+39
6.9
7.371e+39
9.6
1.273e+40
16.5
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.