-    KALICINITE     -    KHCO3

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):  14.3717  5.2374  3.3555 
Angles (°):  90.0  102.2  90.0 

Cell contents: 

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

Atomic positions (theoretical):

K:  0.1683  0.0172  0.2882 
C:  0.1203  0.5104  0.8546 
H:  0.0097  0.7018  0.5286 
O:  0.1967  0.5196  0.1121 
O:  0.0792  0.7284  0.7212 
O:  0.0805  0.3025  0.7170 
K:  0.3317  0.5172  0.7118 
C:  0.3797  0.0104  0.1454 
H:  0.4903  0.2018  0.4714 
O:  0.3033  0.0196  0.8879 
O:  0.4208  0.2284  0.2788 
O:  0.4195  0.8025  0.2830 
K:  0.8317  0.9828  0.7118 
C:  0.8797  0.4896  0.1454 
H:  0.9903  0.2982  0.4714 
O:  0.8033  0.4804  0.8879 
O:  0.9208  0.2716  0.2788 
O:  0.9195  0.6975  0.2830 
K:  0.6683  0.4828  0.2882 
C:  0.6203  0.9896  0.8546 
H:  0.5097  0.7982  0.5286 
O:  0.6967  0.9804  0.1121 
O:  0.5792  0.7716  0.7212 
O:  0.5805  0.1975  0.7170 
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
45
45
45
45
6.241e+38
0.8
6.113e+38
0.8
1.235e+39
1.5
5
Bg
50
50
50
50
6
Bu
78
78
78
78
7
Au
98
98
98
98
8
Bg
99
99
99
99
3.706e+39
4.6
4.681e+39
5.8
8.387e+39
10.4
9
Ag
128
128
128
128
6.295e+38
0.8
4.630e+38
0.6
1.092e+39
1.4
10
Ag
130
130
130
130
8.457e+37
0.1
5.774e+36
0.0
9.035e+37
0.1
11
Bg
137
137
137
137
7.224e+39
8.9
1.219e+40
15.1
1.941e+40
24.0
12
Bg
154
154
154
154
1.138e+39
1.4
1.816e+39
2.2
2.953e+39
3.7
13
Au
155
155
155
155
14
Ag
159
159
159
159
2.228e+39
2.8
1.679e+39
2.1
3.908e+39
4.8
15
Au
160
160
160
160
16
Ag
166
166
166
166
1.001e+39
1.2
7.011e+38
0.9
1.702e+39
2.1
17
Au
169
169
170
169
18
Bu
170
170
170
170
19
Bg
178
178
178
178
2.703e+39
3.3
4.352e+39
5.4
7.054e+39
8.7
20
Bu
189
194
189
189
21
Ag
194
194
194
194
1.165e+39
1.4
8.572e+38
1.1
2.022e+39
2.5
22
Au
194
197
194
194
23
Au
198
198
207
198
24
Bu
207
208
220
207
25
Bg
220
220
221
220
3.703e+37
0.0
6.211e+37
0.1
9.914e+37
0.1
26
Bu
221
230
245
225
27
Au
245
245
245
245
28
Bg
245
245
245
245
2.030e+38
0.3
2.345e+38
0.3
4.375e+38
0.5
29
Bu
246
261
246
261
30
Ag
261
269
261
265
8.401e+39
10.4
6.007e+39
7.4
1.441e+40
17.8
31
Ag
269
270
269
269
1.384e+38
0.2
1.205e+38
0.1
2.589e+38
0.3
32
Bg
274
274
274
274
1.564e+39
1.9
1.682e+39
2.1
3.246e+39
4.0
33
Ag
300
300
300
300
5.157e+38
0.6
7.696e+36
0.0
5.234e+38
0.6
34
Bg
327
327
327
327
6.894e+38
0.9
7.325e+38
0.9
1.422e+39
1.8
35
Bu
354
355
354
355
36
Au
355
363
355
362
37
Ag
632
632
632
632
9.774e+39
12.1
7.726e+39
9.6
1.750e+40
21.7
38
Bg
634
634
634
634
2.295e+39
2.8
2.439e+39
3.0
4.734e+39
5.9
39
Ag
695
695
695
695
6.180e+39
7.6
1.905e+39
2.4
8.085e+39
10.0
40
Bg
696
696
696
696
5.123e+38
0.6
5.525e+38
0.7
1.065e+39
1.3
41
Bu
705
706
705
705
42
Au
706
707
707
706
43
Bu
743
752
743
751
44
Au
753
753
754
753
45
Bu
814
815
814
815
46
Au
815
815
815
815
47
Ag
815
816
815
816
2.163e+39
2.7
9.406e+38
1.2
3.103e+39
3.8
48
Bg
816
818
816
824
2.496e+37
0.0
4.201e+37
0.1
6.697e+37
0.1
49
Bu
1052
1052
1052
1052
50
Au
1053
1053
1055
1053
51
Bg
1082
1082
1082
1082
1.167e+36
0.0
1.285e+36
0.0
2.453e+36
0.0
52
Ag
1082
1082
1082
1082
7.475e+40
92.5
6.059e+39
7.5
8.081e+40
100.0
53
Bg
1100
1100
1100
1100
2.267e+38
0.3
9.851e+37
0.1
3.252e+38
0.4
54
Bg
1101
1101
1101
1101
2.329e+38
0.3
1.184e+38
0.1
3.513e+38
0.4
55
Bu
1152
1152
1152
1152
56
Bu
1152
1154
1152
1165
57
Bg
1208
1208
1208
1208
2.048e+40
25.3
9.104e+39
11.3
2.958e+40
36.6
58
Bg
1208
1208
1208
1208
2.062e+40
25.5
8.670e+39
10.7
2.929e+40
36.2
59
Bu
1437
1439
1437
1439
60
Au
1439
1439
1448
1439
61
Bu
1460
1494
1460
1494
62
Au
1496
1496
1531
1496
63
Ag
1531
1531
1536
1531
2.316e+39
2.9
8.655e+37
0.1
2.403e+39
3.0
64
Bg
1536
1536
1550
1536
65
Bu
1589
1664
1589
1665
66
Au
1669
1669
1682
1669
67
Ag
1682
1682
1691
1682
2.644e+39
3.3
1.605e+39
2.0
4.249e+39
5.3
68
Bg
1696
1696
1696
1696
2.128e+38
0.3
2.262e+38
0.3
4.390e+38
0.5
69
Bg
1985
1985
1985
1985
2.614e+40
32.3
1.609e+40
19.9
4.222e+40
52.3
70
Bg
1985
1985
1985
1985
2.615e+40
32.4
1.314e+40
16.3
3.930e+40
48.6
71
Bu
2206
2387
2206
2317
72
Au
2437
2437
2438
2437
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.