-    KALICINITE     -    KHCO3

Theoretical atomic positions. Lattice paramters fixed as in RRUFF entry #R060195 

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):  15.1920  5.6290  3.7067 
Angles (°):  90.0  104.5  90.0 

Cell contents: 

Number of atoms:  24 
Number of atom types:  4 
Chemical composition:  0 

Atomic positions (theoretical):

K:  0.1692  0.0300  0.2630 
C:  0.1220  0.5042  0.8377 
H:  0.0167  0.6885  0.5519 
O:  0.1958  0.5134  0.0796 
O:  0.0814  0.7127  0.7228 
O:  0.0834  0.3149  0.6943 
K:  0.3308  0.5300  0.7370 
C:  0.3780  0.0042  0.1623 
H:  0.4833  0.1885  0.4481 
O:  0.3042  0.0134  0.9204 
O:  0.4186  0.2127  0.2772 
O:  0.4166  0.8149  0.3057 
K:  0.8308  0.9700  0.7370 
C:  0.8780  0.4958  0.1623 
H:  0.9833  0.3115  0.4481 
O:  0.8042  0.4866  0.9204 
O:  0.9186  0.2873  0.2772 
O:  0.9166  0.6851  0.3057 
K:  0.6692  0.4700  0.2630 
C:  0.6220  0.9958  0.8377 
H:  0.5167  0.8115  0.5519 
O:  0.6958  0.9866  0.0796 
O:  0.5814  0.7873  0.7228 
O:  0.5834  0.1851  0.6943 
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
ac
0
0
0
0
2
ac
0
0
0
0
3
ac
0
0
0
0
4
Au
34
34
34
34
5
Bg
37
37
37
37
1.227e+39
0.9
2.070e+39
1.5
3.297e+39
2.4
6
Ag
42
42
42
42
3.421e+38
0.2
3.215e+38
0.2
6.636e+38
0.5
7
Ag
61
61
61
61
4.872e+38
0.4
2.630e+38
0.2
7.503e+38
0.5
8
Bg
65
65
65
65
9.031e+39
6.6
1.505e+40
11.0
2.408e+40
17.5
9
Au
72
72
73
72
10
Ag
73
73
73
73
5.862e+38
0.4
3.580e+38
0.3
9.442e+38
0.7
11
Bu
75
76
75
75
12
Au
82
82
84
82
13
Bg
84
84
84
84
14
Bu
84
85
85
84
5.567e+39
4.1
8.843e+39
6.4
1.441e+40
10.5
15
Ag
85
86
90
85
2.352e+39
1.7
1.240e+39
0.9
3.591e+39
2.6
16
Au
90
90
95
90
17
Bu
95
96
97
97
18
Bg
97
97
100
100
2.396e+39
1.7
3.295e+39
2.4
5.691e+39
4.1
19
Ag
100
100
112
105
5.261e+38
0.4
3.061e+38
0.2
8.322e+38
0.6
20
Bu
112
112
112
112
21
Bg
112
121
121
121
2.543e+39
1.9
4.164e+39
3.0
6.707e+39
4.9
22
Au
121
123
123
123
23
Ag
123
131
126
131
2.005e+38
0.1
1.437e+38
0.1
3.442e+38
0.3
24
Bg
131
133
131
132
1.265e+39
0.9
2.084e+39
1.5
3.349e+39
2.4
25
Au
136
136
141
136
26
Bu
141
142
169
159
27
Bu
177
180
177
178
28
Au
180
187
180
180
29
Bg
187
188
187
187
2.972e+38
0.2
4.086e+38
0.3
7.058e+38
0.5
30
Ag
188
200
188
188
3.408e+39
2.5
2.407e+39
1.8
5.815e+39
4.2
31
Ag
200
206
200
200
8.295e+39
6.0
6.062e+39
4.4
1.436e+40
10.5
32
Bg
210
210
210
210
9.391e+38
0.7
1.021e+39
0.7
1.960e+39
1.4
33
Ag
211
211
211
211
6.649e+38
0.5
4.454e+38
0.3
1.110e+39
0.8
34
Bg
227
227
227
227
2.178e+37
0.0
3.464e+37
0.0
5.642e+37
0.0
35
Bu
246
254
246
254
36
Au
254
260
255
259
37
Ag
626
626
626
626
4.759e+39
3.5
4.495e+39
3.3
9.253e+39
6.7
38
Bg
627
627
627
627
5.506e+38
0.4
5.858e+38
0.4
1.136e+39
0.8
39
Ag
662
662
662
662
2.514e+39
1.8
3.964e+38
0.3
2.911e+39
2.1
40
Bg
663
663
663
663
41
Bu
663
664
663
664
4.653e+38
0.3
5.016e+38
0.4
9.669e+38
0.7
42
Au
664
665
664
664
43
Bu
690
695
690
693
44
Au
695
695
695
695
45
Bu
820
821
820
821
46
Bg
821
821
821
821
6.666e+36
0.0
3.248e+36
0.0
9.914e+36
0.0
47
Au
821
821
821
821
3.546e+38
0.3
1.925e+38
0.1
5.472e+38
0.4
48
Ag
821
823
821
826
3.111e+37
0.0
5.166e+37
0.0
8.276e+37
0.1
49
Bu
1005
1006
1005
1007
50
Au
1007
1007
1011
1007
51
Ag
1015
1015
1015
1015
1.195e+39
0.9
2.484e+38
0.2
1.444e+39
1.1
52
Bg
1015
1015
1015
1015
1.047e+39
0.8
2.734e+38
0.2
1.321e+39
1.0
53
Bg
1026
1026
1026
1026
3.704e+37
0.0
4.385e+37
0.0
8.089e+37
0.1
54
Ag
1026
1026
1026
1026
3.767e+40
27.4
2.018e+39
1.5
3.969e+40
28.9
55
Bu
1065
1067
1065
1067
56
Au
1067
1070
1067
1073
57
Ag
1279
1279
1279
1279
2.303e+40
16.8
6.018e+39
4.4
2.904e+40
21.2
58
Bg
1279
1279
1279
1279
2.344e+40
17.1
7.968e+39
5.8
3.141e+40
22.9
59
Bu
1373
1375
1373
1375
60
Au
1375
1375
1384
1375
61
Bu
1394
1423
1394
1419
62
Au
1426
1426
1464
1426
63
Ag
1464
1464
1467
1464
1.447e+39
1.1
1.074e+38
0.1
1.554e+39
1.1
64
Bg
1467
1467
1469
1467
1.796e+36
0.0
2.470e+36
0.0
4.267e+36
0.0
65
Bu
1599
1648
1599
1649
66
Ag
1649
1649
1649
1651
2.468e+39
1.8
1.914e+39
1.4
4.382e+39
3.2
67
Au
1651
1651
1665
1652
68
Bg
1665
1665
1672
1665
6.705e+37
0.0
7.195e+37
0.1
1.390e+38
0.1
69
Bg
2489
2489
2489
2489
3.870e+38
0.3
4.259e+38
0.3
8.129e+38
0.6
70
Ag
2489
2489
2489
2489
9.150e+40
66.6
4.579e+40
33.4
1.373e+41
100.0
71
Bu
2633
2739
2633
2692
72
Au
2766
2766
2767
2766
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.