-    SIBIRSKITE     -    CaHBO3

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 (°):  90.0  104.5  90.0 

Symmetry (theoretical): 

Space group:  14  P2_1/a 
Lattice parameters (Å):  17.0988  5.3252  3.8204 
Angles (°):  90.0  118.1  90.0 

Cell contents: 

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

Atomic positions (theoretical):

Ca:  0.1520  0.0428  0.3371 
B:  0.1268  0.4726  0.8975 
H:  0.0231  0.7172  0.5954 
O:  0.2039  0.4449  0.2352 
O:  0.0904  0.7170  0.7909 
O:  0.0824  0.2661  0.6808 
Ca:  0.3480  0.5428  0.6629 
B:  0.3732  0.9726  0.1025 
H:  0.4769  0.2172  0.4046 
O:  0.2961  0.9449  0.7648 
O:  0.4096  0.2170  0.2091 
O:  0.4176  0.7661  0.3192 
Ca:  0.8480  0.9572  0.6629 
B:  0.8732  0.5274  0.1025 
H:  0.9769  0.2828  0.4046 
O:  0.7961  0.5551  0.7648 
O:  0.9096  0.2830  0.2091 
O:  0.9176  0.7339  0.3192 
Ca:  0.6520  0.4572  0.3371 
B:  0.6268  0.0274  0.8975 
H:  0.5231  0.7828  0.5954 
O:  0.7039  0.0551  0.2352 
O:  0.5904  0.7830  0.7909 
O:  0.5824  0.2339  0.6808 
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
45
45
45
45
7.270e+38
0.6
1.226e+39
1.0
1.953e+39
1.6
5
Au
50
50
51
50
6
Ag
51
51
51
51
1.277e+39
1.0
1.406e+38
0.1
1.417e+39
1.2
7
Ag
72
72
72
72
3.813e+38
0.3
2.515e+38
0.2
6.328e+38
0.5
8
Bu
98
100
98
99
9
Bg
100
100
100
100
4.834e+39
3.9
8.080e+39
6.6
1.291e+40
10.6
10
Ag
111
111
111
111
1.790e+39
1.5
4.969e+38
0.4
2.287e+39
1.9
11
Au
115
115
120
115
12
Bg
120
120
122
120
1.585e+39
1.3
2.673e+39
2.2
4.258e+39
3.5
13
Bu
122
122
122
122
14
Ag
122
124
123
128
4.834e+39
3.9
3.104e+39
2.5
7.938e+39
6.5
15
Bg
131
131
131
131
7.290e+38
0.6
1.197e+39
1.0
1.926e+39
1.6
16
Au
147
147
153
147
17
Bg
155
155
155
155
4.258e+38
0.3
4.531e+38
0.4
8.789e+38
0.7
18
Bu
168
170
168
183
19
Au
183
183
183
202
20
Au
206
206
206
206
21
Ag
210
210
210
210
3.087e+39
2.5
1.754e+39
1.4
4.841e+39
4.0
22
Bu
215
220
215
220
23
Bg
220
222
220
223
4.199e+39
3.4
7.083e+39
5.8
1.128e+40
9.2
24
Ag
223
223
223
227
2.205e+40
18.0
5.947e+39
4.9
2.800e+40
22.9
25
Au
227
227
230
228
26
Ag
230
230
235
230
2.262e+39
1.8
2.195e+39
1.8
4.458e+39
3.6
27
Ag
235
235
241
235
1.447e+40
11.8
1.614e+39
1.3
1.609e+40
13.1
28
Bg
241
241
249
241
2.077e+39
1.7
2.358e+39
1.9
4.435e+39
3.6
29
Bu
253
255
253
258
30
Bg
258
258
258
261
2.288e+39
1.9
2.439e+39
2.0
4.727e+39
3.9
31
Au
271
271
273
271
32
Bu
273
282
293
273
33
Ag
293
293
295
293
2.622e+39
2.1
2.860e+39
2.3
5.482e+39
4.5
34
Bu
295
296
295
296
35
Au
296
365
350
338
36
Bg
366
366
366
366
1.156e+38
0.1
1.819e+38
0.1
2.975e+38
0.2
37
Ag
514
514
514
514
3.296e+39
2.7
3.238e+39
2.6
6.534e+39
5.3
38
Bg
518
518
518
518
6.736e+38
0.6
7.649e+38
0.6
1.438e+39
1.2
39
Bu
559
559
559
559
40
Au
559
564
559
560
41
Ag
567
567
567
567
1.236e+39
1.0
4.045e+38
0.3
1.640e+39
1.3
42
Bg
573
573
573
573
3.437e+38
0.3
4.569e+38
0.4
8.005e+38
0.7
43
Au
593
593
594
593
44
Bu
594
597
598
595
45
Bu
711
712
711
712
46
Ag
712
713
712
713
2.755e+39
2.3
6.552e+38
0.5
3.410e+39
2.8
47
Bg
713
713
713
713
6.053e+36
0.0
8.323e+36
0.0
1.438e+37
0.0
48
Bg
713
719
713
720
9.061e+37
0.1
1.326e+38
0.1
2.232e+38
0.2
49
Bu
881
881
881
881
50
Au
881
881
883
881
51
Ag
889
889
889
889
1.156e+40
9.4
4.800e+38
0.4
1.204e+40
9.8
52
Ag
889
889
889
889
1.276e+40
10.4
5.559e+38
0.5
1.331e+40
10.9
53
Bg
1067
1067
1067
1067
1.108e+39
0.9
1.075e+39
0.9
2.183e+39
1.8
54
Bg
1067
1067
1067
1067
1.136e+39
0.9
1.262e+39
1.0
2.398e+39
2.0
55
Bu
1094
1095
1094
1095
56
Au
1095
1099
1096
1097
57
Ag
1165
1165
1165
1165
3.522e+40
28.8
7.343e+39
6.0
4.257e+40
34.8
58
Bg
1166
1166
1166
1166
1.465e+38
0.1
1.806e+38
0.1
3.271e+38
0.3
59
Bu
1211
1212
1211
1213
60
Au
1213
1213
1237
1216
61
Bu
1251
1283
1251
1282
62
Au
1283
1284
1313
1283
63
Ag
1313
1313
1324
1313
6.460e+39
5.3
8.136e+38
0.7
7.273e+39
5.9
64
Bg
1330
1330
1330
1330
9.661e+38
0.8
1.461e+39
1.2
2.427e+39
2.0
65
Bu
1355
1381
1355
1385
66
Au
1385
1385
1409
1406
67
Ag
1419
1419
1419
1419
1.812e+39
1.5
1.589e+39
1.3
3.401e+39
2.8
68
Bg
1436
1436
1436
1436
4.967e+38
0.4
6.725e+38
0.5
1.169e+39
1.0
69
Bg
2493
2493
2493
2493
7.634e+40
62.4
4.606e+40
37.6
1.224e+41
100.0
70
Bg
2493
2493
2493
2493
7.643e+40
62.4
3.921e+40
32.0
1.156e+41
94.5
71
Bu
2614
2729
2614
2661
72
Au
2763
2763
2764
2763
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.