-    NAHCOLITE     -    NaHCO3

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:  14  P2_1/a 
Lattice parameters (Å):  15.1920  5.6290  3.7067 
Angles (°):  90.0  104.5  90.0 

Symmetry (theoretical): 

Space group:  14  P2_1/a 
Lattice parameters (Å):  13.9538  5.1174  3.1309 
Angles (°):  90.0  103.3  90.0 

Cell contents: 

Number of atoms:  24 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Na:  0.1678  0.0302  0.2806 
C:  0.1270  0.5381  0.8642 
H:  0.0058  0.7100  0.5122 
O:  0.2069  0.5673  0.1328 
O:  0.0781  0.7519  0.7071 
O:  0.0898  0.3168  0.7385 
Na:  0.3322  0.5302  0.7194 
C:  0.3730  0.0381  0.1358 
H:  0.4942  0.2100  0.4878 
O:  0.2931  0.0673  0.8672 
O:  0.4219  0.2519  0.2929 
O:  0.4102  0.8168  0.2615 
Na:  0.8322  0.9698  0.7194 
C:  0.8730  0.4619  0.1358 
H:  0.9942  0.2900  0.4878 
O:  0.7931  0.4327  0.8672 
O:  0.9219  0.2481  0.2929 
O:  0.9102  0.6832  0.2615 
Na:  0.6678  0.4698  0.2806 
C:  0.6270  0.9619  0.8642 
H:  0.5058  0.7900  0.5122 
O:  0.7069  0.9327  0.1328 
O:  0.5781  0.7481  0.7071 
O:  0.5898  0.1832  0.7385 
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
Ag
35
35
35
35
2.500e+39
3.5
2.026e+39
2.8
4.526e+39
6.4
5
Bg
56
56
56
56
2.014e+37
0.0
3.397e+37
0.0
5.411e+37
0.1
6
Bu
89
89
89
89
7
Au
94
94
94
94
8
Bg
105
105
105
105
1.111e+40
15.6
1.814e+40
25.5
2.925e+40
41.1
9
Ag
109
109
109
109
5.662e+38
0.8
3.944e+38
0.6
9.606e+38
1.3
10
Au
122
122
126
122
11
Ag
126
126
127
126
4.025e+38
0.6
3.077e+37
0.0
4.333e+38
0.6
12
Ag
132
132
132
132
9.799e+38
1.4
8.019e+38
1.1
1.782e+39
2.5
13
Bg
134
134
134
134
5.930e+39
8.3
9.459e+39
13.3
1.539e+40
21.6
14
Bu
138
138
138
138
15
Ag
139
139
139
139
6.395e+37
0.1
4.808e+37
0.1
1.120e+38
0.2
16
Ag
139
139
141
139
1.429e+39
2.0
1.074e+39
1.5
2.504e+39
3.5
17
Au
149
149
150
149
18
Bg
150
150
151
150
2.779e+38
0.4
3.154e+38
0.4
5.933e+38
0.8
19
Bu
159
177
159
164
20
Bg
182
182
182
182
5.299e+37
0.1
5.890e+37
0.1
1.119e+38
0.2
21
Au
187
187
187
187
22
Bg
187
187
191
187
5.388e+38
0.8
6.122e+38
0.9
1.151e+39
1.6
23
Bu
191
204
210
192
24
Ag
210
210
211
210
1.547e+39
2.2
9.188e+38
1.3
2.466e+39
3.5
25
Bu
211
213
213
213
26
Au
213
218
228
214
27
Au
230
230
235
230
28
Ag
235
235
240
235
9.539e+39
13.4
6.818e+39
9.6
1.636e+40
23.0
29
Bg
240
240
249
240
1.999e+38
0.3
2.671e+38
0.4
4.670e+38
0.7
30
Bu
249
256
256
256
31
Ag
256
256
256
256
1.884e+39
2.6
1.815e+39
2.6
3.699e+39
5.2
32
Ag
256
281
264
277
3.104e+39
4.4
2.181e+39
3.1
5.285e+39
7.4
33
Ag
299
299
299
299
4.361e+38
0.6
4.260e+38
0.6
8.620e+38
1.2
34
Bg
328
328
328
328
1.051e+39
1.5
1.119e+39
1.6
2.170e+39
3.0
35
Au
333
333
333
333
36
Bu
339
348
339
348
37
Ag
634
634
634
634
1.111e+40
15.6
8.767e+39
12.3
1.988e+40
27.9
38
Bg
638
638
638
638
1.026e+39
1.4
1.095e+39
1.5
2.121e+39
3.0
39
Ag
685
685
685
685
6.850e+39
9.6
1.538e+39
2.2
8.388e+39
11.8
40
Bg
688
688
688
688
1.092e+39
1.5
1.199e+39
1.7
2.291e+39
3.2
41
Au
698
698
698
698
42
Bu
698
700
698
698
43
Bu
737
748
737
746
44
Au
749
749
749
749
45
Ag
802
802
802
802
46
Ag
802
802
802
802
3.595e+39
5.1
2.332e+39
3.3
5.927e+39
8.3
47
Bg
802
802
802
802
5.784e+37
0.1
9.715e+37
0.1
1.550e+38
0.2
48
Au
802
806
803
817
49
Bu
1051
1052
1051
1052
50
Au
1053
1053
1055
1053
51
Bg
1082
1082
1082
1082
2.184e+36
0.0
2.327e+36
0.0
4.511e+36
0.0
52
Ag
1082
1082
1082
1082
5.569e+40
78.3
2.717e+39
3.8
5.840e+40
82.1
53
Ag
1084
1084
1084
1084
1.348e+40
18.9
9.904e+38
1.4
1.447e+40
20.3
54
Ag
1084
1084
1084
1084
1.827e+40
25.7
1.535e+39
2.2
1.980e+40
27.8
55
Bu
1133
1134
1133
1134
56
Au
1134
1136
1134
1148
57
Bg
1223
1223
1223
1223
5.201e+38
0.7
6.041e+38
0.8
1.124e+39
1.6
58
Ag
1223
1223
1223
1223
5.025e+40
70.6
2.091e+40
29.4
7.116e+40
100.0
59
Bu
1435
1435
1435
1435
60
Au
1436
1436
1445
1436
61
Bu
1456
1489
1456
1488
62
Au
1492
1492
1536
1492
63
Ag
1536
1536
1540
1536
2.964e+39
4.2
1.594e+38
0.2
3.124e+39
4.4
64
Bg
1540
1540
1552
1540
65
Bu
1600
1687
1600
1682
66
Au
1687
1687
1699
1687
67
Ag
1699
1699
1714
1699
3.285e+39
4.6
1.726e+39
2.4
5.011e+39
7.0
68
Bg
1718
1718
1718
1718
7.619e+38
1.1
8.299e+38
1.2
1.592e+39
2.2
69
Bg
2028
2028
2028
2028
3.508e+40
49.3
1.937e+40
27.2
5.445e+40
76.5
70
Bg
2028
2028
2028
2028
3.449e+40
48.5
1.712e+40
24.1
5.161e+40
72.5
71
Bu
2250
2452
2250
2353
72
Au
2503
2503
2506
2503
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.