-    KALICINITE     -    KHCO3

Theoretical atomic positions and lattice parameters at experimental volum from 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  104.538  90 

Symmetry (theoretical): 

Space group:  14  P2_1/a 
Lattice parameters (Å):  15.7851  5.6116  3.7165 
Angles (°):  90  111.24  90 

Cell contents: 

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

Atomic positions (theoretical):

K:  0.1742  0.0397  0.2375 
C:  0.1245  0.5047  0.8431 
H:  0.0108  0.6864  0.5781 
O:  0.2023  0.5093  0.0970 
O:  0.0789  0.7093  0.7622 
O:  0.0872  0.3181  0.6608 
K:  0.3258  0.5397  0.7625 
C:  0.3755  0.0047  0.1569 
H:  0.4892  0.1864  0.4219 
O:  0.2977  0.0093  0.9030 
O:  0.4211  0.2093  0.2378 
O:  0.4128  0.8181  0.3392 
K:  0.8258  0.9603  0.7625 
C:  0.8755  0.4953  0.1569 
H:  0.9892  0.3136  0.4219 
O:  0.7977  0.4907  0.9030 
O:  0.9211  0.2907  0.2378 
O:  0.9128  0.6819  0.3392 
K:  0.6742  0.4603  0.2375 
C:  0.6245  0.9953  0.8431 
H:  0.5108  0.8136  0.5781 
O:  0.7023  0.9907  0.0970 
O:  0.5789  0.7907  0.7622 
O:  0.5872  0.1819  0.6608 
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
Bg
23
23
23
23
7.990e+39
7.0
1.338e+40
11.8
2.137e+40
18.8
5
Ag
41
41
41
41
2.134e+39
1.9
2.174e+39
1.9
4.309e+39
3.8
6
Au
43
43
43
43
7
Ag
56
56
56
56
2.836e+39
2.5
2.191e+39
1.9
5.027e+39
4.4
8
Bg
57
57
57
57
1.665e+40
14.7
2.807e+40
24.8
4.472e+40
39.4
9
Ag
62
62
62
62
1.852e+39
1.6
1.486e+39
1.3
3.338e+39
2.9
10
Bu
63
71
63
66
11
Au
74
74
78
74
12
Bu
78
80
78
79
13
Au
88
88
96
88
14
Bu
96
103
103
98
15
Bg
103
107
104
103
1.242e+39
1.1
1.411e+39
1.2
2.653e+39
2.3
16
Ag or Bg
107
107
107
107
8.455e+38
0.7
2.527e+38
0.2
1.098e+39
1.0
17
Ag or Bg
107
107
107
107
1.356e+39
1.2
1.500e+39
1.3
2.855e+39
2.5
18
Ag
123
123
123
123
1.038e+39
0.9
6.533e+38
0.6
1.691e+39
1.5
19
Bg
124
124
124
124
9.414e+38
0.8
1.473e+39
1.3
2.415e+39
2.1
20
Au
135
135
136
135
21
Bg
149
149
149
149
7.928e+38
0.7
1.224e+39
1.1
2.017e+39
1.8
22
Au
151
151
156
151
23
Bu
156
159
156
156
24
Ag
159
161
159
159
2.170e+39
1.9
1.630e+39
1.4
3.800e+39
3.4
25
Au
161
162
174
161
26
Bu
174
183
183
177
27
Au
184
184
195
184
28
Bg
195
195
197
195
5.647e+38
0.5
8.518e+38
0.8
1.417e+39
1.2
29
Ag
197
197
200
197
1.077e+40
9.5
7.402e+39
6.5
1.817e+40
16.0
30
Bu
205
222
205
229
31
Ag
231
231
231
231
1.007e+39
0.9
7.409e+38
0.7
1.748e+39
1.5
32
Bg
237
237
237
237
1.084e+39
1.0
1.152e+39
1.0
2.236e+39
2.0
33
Ag
250
250
250
250
1.128e+38
0.1
7.580e+37
0.1
1.886e+38
0.2
34
Bg
275
275
275
275
1.276e+38
0.1
1.517e+38
0.1
2.793e+38
0.2
35
Bu
291
300
291
300
36
Au
300
305
300
302
37
Ag
633
633
633
633
4.750e+39
4.2
4.248e+39
3.7
8.998e+39
7.9
38
Bg
635
635
635
635
1.036e+39
0.9
1.113e+39
1.0
2.149e+39
1.9
39
Ag
674
674
674
674
2.780e+39
2.5
7.986e+38
0.7
3.578e+39
3.2
40
Bg
675
675
675
675
3.637e+38
0.3
4.153e+38
0.4
7.790e+38
0.7
41
Bu
683
685
683
684
42
Au
685
686
685
685
43
Bu
711
719
711
714
44
Au
719
719
720
719
45
Ag
822
822
822
822
1.909e+38
0.2
1.181e+38
0.1
3.090e+38
0.3
46
Bg
822
822
822
822
1.619e+37
0.0
2.227e+37
0.0
3.846e+37
0.0
47
Bu
824
824
824
824
48
Bu
824
825
824
829
49
Bu
1029
1030
1029
1030
50
Au
1031
1031
1033
1031
51
Bg
1050
1050
1050
1050
1.313e+38
0.1
2.215e+38
0.2
3.528e+38
0.3
52
Ag
1050
1050
1050
1050
2.752e+40
24.3
2.718e+39
2.4
3.024e+40
26.7
53
Bg
1058
1058
1058
1058
1.040e+40
9.2
5.153e+38
0.5
1.091e+40
9.6
54
Bg
1058
1058
1058
1058
1.042e+40
9.2
4.717e+38
0.4
1.089e+40
9.6
55
Bu
1100
1102
1100
1102
56
Au
1102
1105
1102
1107
57
Bg
1272
1272
1272
1272
1.707e+38
0.2
1.822e+38
0.2
3.529e+38
0.3
58
Ag
1272
1272
1272
1272
3.830e+40
33.8
1.318e+40
11.6
5.149e+40
45.4
59
Bu
1397
1400
1397
1401
60
Au
1401
1401
1410
1402
61
Bu
1428
1464
1428
1445
62
Au
1464
1464
1491
1464
63
Ag
1491
1491
1495
1491
1.397e+39
1.2
1.125e+38
0.1
1.510e+39
1.3
64
Bg
1495
1495
1509
1495
2.889e+36
0.0
3.973e+36
0.0
6.862e+36
0.0
65
Bu
1590
1643
1590
1648
66
Au
1648
1648
1660
1650
67
Ag
1660
1660
1666
1660
2.444e+39
2.2
1.981e+39
1.7
4.425e+39
3.9
68
Bg
1678
1678
1678
1678
1.680e+38
0.1
2.066e+38
0.2
3.746e+38
0.3
69
Bg
2273
2273
2273
2273
5.827e+38
0.5
6.628e+38
0.6
1.245e+39
1.1
70
Ag
2273
2273
2273
2273
7.506e+40
66.2
3.834e+40
33.8
1.134e+41
100.0
71
Bu
2459
2604
2459
2525
72
Au
2642
2642
2643
2642
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.