-    TRONA     -    Na3(CO3)(HCO3)2H2O

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:  15  C2/c 
Lattice parameters (Å):  20.3600  3.4800  10.2900 
Angles (°):  90  106.48  90 

Symmetry (theoretical): 

Space group:  15  C2/c 
Lattice parameters (Å):  9.9160  9.9160  10.1209 
Angles (°):  73.05  106.94  160.54 

Cell contents: 

Number of atoms:  36 
Number of atom types:  4 
Chemical composition:  0 

Atomic positions (theoretical):

Na:  0.7471  0.7471  0.2500 
Na:  0.3039  0.9941  0.4274 
C:  0.3707  0.1824  0.1049 
O:  0.5873  0.2800  0.1055 
O:  0.1908  0.0814  0.9865 
O:  0.3252  0.1788  0.2106 
O:  0.8641  0.4343  0.3592 
H:  0.7769  0.3910  0.2582 
H:  0.0107  0.4828  0.3700 
H:  0.0000  0.0000  0.0000 
Na:  0.9941  0.3039  0.0726 
C:  0.1824  0.3707  0.3951 
O:  0.2800  0.5873  0.3945 
O:  0.0814  0.1908  0.5135 
O:  0.1788  0.3252  0.2894 
O:  0.4343  0.8641  0.1408 
H:  0.3910  0.7769  0.2418 
H:  0.4828  0.0107  0.1300 
H:  0.0000  0.0000  0.5000 
Na:  0.2529  0.2529  0.7500 
Na:  0.6961  0.0059  0.5726 
C:  0.6293  0.8176  0.8951 
O:  0.4127  0.7200  0.8945 
O:  0.8092  0.9186  0.0135 
O:  0.6748  0.8212  0.7894 
O:  0.1359  0.5657  0.6408 
H:  0.2231  0.6090  0.7418 
H:  0.9893  0.5172  0.6300 
Na:  0.0059  0.6961  0.9274 
C:  0.8176  0.6293  0.6049 
O:  0.7200  0.4127  0.6055 
O:  0.9186  0.8092  0.4865 
O:  0.8212  0.6748  0.7106 
O:  0.5657  0.1359  0.8592 
H:  0.6090  0.2231  0.7582 
H:  0.5172  0.9893  0.8700 
Atom type  X  Y  Z 

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.

Choose the polarization of the lasers.

I ∥ 
I ⊥ 
I Total 
Horizontal:
Xmin:
Xmax:
Vertical:
Ymin:
Ymax:
 

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
Bu
-4
-4
-4
-4
2
Au
-3
-3
-3
-3
3
Bu
-2
-2
-2
-2
4
Bg
61
61
61
61
4.346e+38
0.3
7.000e+38
0.5
1.135e+39
0.9
5
Ag
65
65
65
65
1.145e+40
8.6
7.045e+39
5.3
1.850e+40
13.9
6
Bu
65
66
65
68
2.948e+38
0.2
1.831e+38
0.1
4.779e+38
0.4
7
Au
71
71
73
71
8
Bu
80
80
80
87
9
Ag
91
91
91
91
4.253e+38
0.3
3.134e+38
0.2
7.386e+38
0.6
10
Au
100
100
100
100
7.437e+36
0.0
2.479e+36
0.0
9.916e+36
0.0
11
Bg
102
102
102
102
1.318e+39
1.0
2.050e+39
1.5
3.369e+39
2.5
12
Ag
108
108
108
108
7.247e+39
5.4
2.529e+39
1.9
9.776e+39
7.3
13
Au
113
113
114
113
2.700e+38
0.2
1.418e+38
0.1
4.118e+38
0.3
14
Ag
114
114
114
114
1.495e+40
11.2
7.759e+39
5.8
2.271e+40
17.0
15
Bg
134
134
134
134
1.860e+38
0.1
2.164e+38
0.2
4.023e+38
0.3
16
Au
142
142
143
142
17
Bg
144
144
144
144
1.290e+39
1.0
2.118e+39
1.6
3.408e+39
2.6
18
Bu
147
147
147
147
19
Bu
148
149
148
151
20
Ag
155
155
155
155
3.628e+39
2.7
8.634e+38
0.6
4.491e+39
3.4
21
Au
165
165
165
165
22
Bu
166
166
166
166
23
Bg
171
171
171
171
3.578e+39
2.7
4.555e+39
3.4
8.133e+39
6.1
24
Bg
184
185
184
185
7.633e+38
0.6
8.449e+38
0.6
1.608e+39
1.2
25
Bu
185
190
185
189
4.641e+37
0.0
5.207e+37
0.0
9.848e+37
0.1
26
Ag
190
196
190
190
3.044e+39
2.3
2.751e+39
2.1
5.794e+39
4.3
27
Au
196
197
196
196
3.250e+36
0.0
3.797e+36
0.0
7.047e+36
0.0
28
Bg
197
198
197
197
3.304e+38
0.2
5.416e+38
0.4
8.719e+38
0.7
29
Bg
204
205
204
205
1.388e+39
1.0
2.032e+39
1.5
3.420e+39
2.6
30
Bu
205
210
205
207
5.801e+37
0.0
8.513e+37
0.1
1.431e+38
0.1
31
Au
210
210
210
210
32
Bu
219
220
219
220
33
Ag
223
223
223
223
2.052e+39
1.5
1.185e+39
0.9
3.237e+39
2.4
34
Au
225
225
226
225
35
Bg
233
233
233
233
6.142e+38
0.5
9.281e+38
0.7
1.542e+39
1.2
36
Ag
238
238
238
238
2.498e+39
1.9
4.388e+38
0.3
2.937e+39
2.2
37
Au
238
238
242
238
9.300e+36
0.0
1.671e+36
0.0
1.097e+37
0.0
38
Ag
242
242
245
242
1.676e+39
1.3
8.539e+38
0.6
2.530e+39
1.9
39
Bu
245
247
247
247
40
Au
247
253
253
251
41
Bg
253
254
262
253
6.138e+38
0.5
8.172e+38
0.6
1.431e+39
1.1
42
Bg
262
262
269
262
3.679e+38
0.3
4.373e+38
0.3
8.052e+38
0.6
43
Ag
269
269
276
269
2.071e+39
1.6
1.773e+39
1.3
3.845e+39
2.9
44
Bu
277
284
277
287
45
Au
291
291
295
291
46
Ag
299
299
299
299
4.612e+39
3.5
3.071e+39
2.3
7.683e+39
5.8
47
Bu
308
316
308
316
48
Bg
316
318
316
318
1.620e+39
1.2
2.410e+39
1.8
4.030e+39
3.0
49
Ag
318
319
318
333
2.525e+39
1.9
4.891e+38
0.4
3.014e+39
2.3
50
Bu
337
343
337
337
51
Au
345
345
345
345
52
Bg
345
345
348
345
3.779e+38
0.3
5.647e+38
0.4
9.426e+38
0.7
53
Bg
442
442
442
442
2.615e+39
2.0
3.004e+39
2.3
5.619e+39
4.2
54
Ag
449
449
449
449
1.933e+40
14.5
7.849e+39
5.9
2.718e+40
20.4
55
Bu
631
642
631
641
56
Au
642
644
643
642
57
Au
650
650
655
650
58
Bu
655
674
663
680
59
Ag
683
683
683
683
1.781e+39
1.3
1.608e+38
0.1
1.941e+39
1.5
60
Bg
690
690
690
690
3.037e+38
0.2
3.413e+38
0.3
6.449e+38
0.5
61
Au
768
768
769
768
62
Bu
774
774
774
779
63
Bg
787
787
787
787
1.115e+39
0.8
1.418e+39
1.1
2.533e+39
1.9
64
Ag
791
791
791
791
6.254e+39
4.7
1.449e+39
1.1
7.703e+39
5.8
65
Ag
793
793
793
793
1.405e+40
10.5
8.610e+38
0.6
1.491e+40
11.2
66
Au
794
794
797
794
67
Bg
800
800
800
800
1.671e+39
1.3
1.815e+39
1.4
3.485e+39
2.6
68
Ag
811
811
811
811
1.078e+39
0.8
6.429e+38
0.5
1.721e+39
1.3
69
Bu
812
813
812
816
70
Au
824
824
824
824
71
Ag
824
824
828
824
2.090e+38
0.2
1.567e+38
0.1
3.657e+38
0.3
72
Bg
828
828
862
828
6.997e+38
0.5
1.093e+39
0.8
1.793e+39
1.3
73
Bu
875
883
875
883
74
Bg
883
887
883
889
3.694e+38
0.3
3.953e+38
0.3
7.648e+38
0.6
75
Ag
948
948
948
948
6.838e+38
0.5
6.440e+38
0.5
1.328e+39
1.0
76
Bu
958
962
958
962
77
Au
962
962
962
962
78
Bg
962
967
968
964
7.666e+37
0.1
9.259e+37
0.1
1.693e+38
0.1
79
Au
1041
1041
1056
1041
80
Bu
1056
1071
1064
1064
81
Bg
1086
1086
1086
1086
2.084e+40
15.6
1.187e+39
0.9
2.203e+40
16.5
82
Ag
1086
1086
1086
1086
1.094e+40
8.2
7.441e+38
0.6
1.168e+40
8.8
83
Au
1092
1092
1108
1092
84
Bu
1108
1141
1126
1141
85
Au
1142
1153
1148
1153
86
Bu
1153
1266
1186
1182
87
Bu
1430
1436
1430
1430
88
Au
1437
1450
1445
1437
89
Bg
1450
1474
1450
1450
1.614e+38
0.1
1.947e+38
0.1
3.561e+38
0.3
90
Ag
1476
1476
1476
1476
7.802e+39
5.8
7.289e+38
0.5
8.531e+39
6.4
91
Bg
1565
1565
1565
1565
8.286e+37
0.1
1.004e+38
0.1
1.833e+38
0.1
92
Ag
1581
1581
1581
1581
3.519e+39
2.6
2.954e+39
2.2
6.473e+39
4.9
93
Au
1599
1599
1599
1599
94
Bu
1604
1604
1605
1604
95
Bg
1616
1616
1616
1616
5.227e+38
0.4
7.422e+38
0.6
1.265e+39
0.9
96
Bu
1636
1639
1636
1645
97
Au
1676
1676
1676
1676
98
Ag
1676
1676
1676
1676
4.092e+38
0.3
1.295e+38
0.1
5.387e+38
0.4
99
Bu
1692
1755
1692
1703
100
Au
1755
1808
1762
1755
101
Au
2909
2909
2917
2909
102
Ag
2917
2917
2922
2917
5.360e+40
40.2
2.107e+40
15.8
7.467e+40
56.0
103
Bu
2941
2944
2941
3003
104
Bg
3013
3013
3013
3013
5.718e+39
4.3
6.727e+39
5.0
1.244e+40
9.3
105
Au
3277
3277
3280
3277
1.592e+37
0.0
3.060e+36
0.0
1.898e+37
0.0
106
Ag
3280
3280
3280
3280
1.126e+41
84.4
2.085e+40
15.6
1.334e+41
100.0
107
Bg
3301
3301
3301
3301
4.528e+39
3.4
5.933e+39
4.4
1.046e+40
7.8
108
Bu
3314
3366
3314
3319
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.