-    KETTNERITE     -    CaBiCO3OF

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:  54  Pbaa 
Lattice parameters (Å):  5.3641  5.3641  13.5771 
Angles (°):  90  90  90 

Symmetry (theoretical): 

Space group:  54  Pbaa 
Lattice parameters (Å):  5.3320  5.3294  13.7479 
Angles (°):  90  90  90 

Cell contents: 

Number of atoms:  32 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Ca:  0.2500  0.0000  0.3986 
Bi:  0.2500  0.0000  0.0897 
F:  0.0068  0.2500  0.5000 
C:  0.2500  0.5000  0.2526 
O:  0.0028  0.2500  0.0000 
O:  0.2500  0.5000  0.1571 
O:  0.3975  0.3521  0.2966 
Ca:  0.2500  0.5000  0.6014 
Bi:  0.2500  0.5000  0.9103 
C:  0.2500  0.0000  0.7474 
O:  0.2500  0.0000  0.8429 
O:  0.3975  0.1479  0.7034 
F:  0.4932  0.7500  0.5000 
O:  0.4972  0.7500  0.0000 
O:  0.1025  0.6479  0.2966 
O:  0.1025  0.8521  0.7034 
Ca:  0.7500  0.0000  0.6014 
Bi:  0.7500  0.0000  0.9103 
F:  0.9932  0.7500  0.5000 
C:  0.7500  0.5000  0.7474 
O:  0.9972  0.7500  0.0000 
O:  0.7500  0.5000  0.8429 
O:  0.6025  0.6479  0.7034 
Ca:  0.7500  0.5000  0.3986 
Bi:  0.7500  0.5000  0.0897 
C:  0.7500  0.0000  0.2526 
O:  0.7500  0.0000  0.1571 
O:  0.6025  0.8521  0.2966 
F:  0.5068  0.2500  0.5000 
O:  0.5028  0.2500  0.0000 
O:  0.8975  0.3521  0.7034 
O:  0.8975  0.1479  0.2966 
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
B2u
-95
-95
-90
-95
2
B2g
-90
-90
-83
-90
3
B3u
-83
-70
-77
-83
4
B3g
-70
-39
-70
-70
5
B2u
-39
0
0
-39
6
ac
0
0
0
0
7
ac
0
0
0
0
8
ac
0
8
36
0
9
B2g
36
36
39
36
3.784e+40
30.8
5.203e+40
42.4
8.987e+40
73.3
10
B3u
39
50
49
39
11
B3g
64
64
64
64
1.684e+39
1.4
2.315e+39
1.9
3.999e+39
3.3
12
B2g
81
81
81
81
7.411e+37
0.1
1.019e+38
0.1
1.760e+38
0.1
13
B2u
91
91
92
91
14
B3g
92
92
99
92
2.717e+38
0.2
3.736e+38
0.3
6.453e+38
0.5
15
B1u
99
99
99
99
16
B3u
99
101
101
101
17
B1g
101
101
101
101
1.345e+38
0.1
1.849e+38
0.2
3.193e+38
0.3
18
Au
101
110
102
105
19
B2u
110
115
116
110
20
B2g
116
116
123
116
4.643e+38
0.4
6.384e+38
0.5
1.103e+39
0.9
21
B3g
123
123
136
123
3.011e+39
2.5
4.140e+39
3.4
7.150e+39
5.8
22
B2g
136
136
136
136
9.939e+39
8.1
1.367e+40
11.1
2.360e+40
19.2
23
B3u
140
149
140
140
24
A1g
149
153
149
149
1.204e+41
98.1
2.322e+39
1.9
1.227e+41
100.0
25
B2u
153
165
165
153
26
B1g
165
170
171
165
1.022e+39
0.8
1.405e+39
1.1
2.427e+39
2.0
27
B3g
171
171
172
171
3.593e+39
2.9
4.941e+39
4.0
8.534e+39
7.0
28
B3u
174
176
174
174
29
Au
176
178
176
176
30
B1u
178
178
178
178
31
A1g
178
180
178
178
6.414e+40
52.3
4.810e+40
39.2
1.122e+41
91.5
32
A1g
190
190
190
190
3.570e+39
2.9
4.525e+38
0.4
4.022e+39
3.3
33
B2g
195
195
195
195
1.271e+39
1.0
1.747e+39
1.4
3.018e+39
2.5
34
B1g
197
197
197
197
1.269e+37
0.0
1.745e+37
0.0
3.015e+37
0.0
35
Au
198
198
198
198
36
B3g
199
199
199
199
6.922e+38
0.6
9.518e+38
0.8
1.644e+39
1.3
37
B2u
200
200
200
200
38
B2g
203
203
203
203
1.578e+37
0.0
2.169e+37
0.0
3.747e+37
0.0
39
B1u
209
209
209
209
40
A1g
213
213
213
213
2.938e+38
0.2
1.632e+38
0.1
4.569e+38
0.4
41
B1u
217
217
217
244
42
B3u
244
247
244
248
43
B2u
248
248
249
252
44
B2g
252
252
252
253
5.044e+39
4.1
6.935e+39
5.7
1.198e+40
9.8
45
B3g
253
253
253
261
5.273e+39
4.3
7.250e+39
5.9
1.252e+40
10.2
46
B1g
261
261
261
261
1.251e+39
1.0
1.721e+39
1.4
2.972e+39
2.4
47
B1u
261
261
261
262
48
A1g
262
262
262
266
1.833e+38
0.1
3.378e+36
0.0
1.867e+38
0.2
49
B2u
273
273
281
273
50
B3u
281
282
285
281
51
B3g
285
285
285
285
2.777e+38
0.2
3.818e+38
0.3
6.594e+38
0.5
52
B3u
302
303
302
302
53
B2g
303
305
303
303
1.136e+38
0.1
1.562e+38
0.1
2.698e+38
0.2
54
B2u
308
308
312
308
55
B3u
312
326
325
312
56
Au
326
326
326
326
57
B1g
326
330
326
326
1.214e+37
0.0
1.669e+37
0.0
2.883e+37
0.0
58
B2u
330
350
350
330
59
B2g
350
350
350
350
1.433e+38
0.1
1.970e+38
0.2
3.403e+38
0.3
60
A1g
350
354
351
350
3.514e+39
2.9
4.607e+38
0.4
3.975e+39
3.2
61
B2u
354
373
373
354
62
B3g
373
379
379
373
4.637e+38
0.4
6.376e+38
0.5
1.101e+39
0.9
63
B2g
379
382
382
379
5.220e+38
0.4
7.178e+38
0.6
1.240e+39
1.0
64
B1u
382
401
401
401
65
Au
401
404
404
404
66
B1g
404
421
421
421
2.527e+36
0.0
3.475e+36
0.0
6.002e+36
0.0
67
B1g
421
442
442
469
1.813e+39
1.5
2.492e+39
2.0
4.305e+39
3.5
68
B3g
479
479
479
479
2.054e+39
1.7
2.825e+39
2.3
4.879e+39
4.0
69
B2g
480
480
480
480
2.137e+39
1.7
2.938e+39
2.4
5.075e+39
4.1
70
Au
529
529
529
529
71
B1g
530
530
530
530
4.233e+37
0.0
5.821e+37
0.0
1.005e+38
0.1
72
B1u
542
542
542
552
73
B1g
670
670
670
670
1.601e+39
1.3
2.201e+39
1.8
3.801e+39
3.1
74
Au
670
670
670
670
75
B1u
673
673
673
674
76
A1g
674
674
674
674
2.238e+39
1.8
3.211e+37
0.0
2.271e+39
1.9
77
B2u
676
676
676
676
78
B2g
676
676
676
676
3.438e+37
0.0
4.728e+37
0.0
8.166e+37
0.1
79
B3u
676
676
676
676
80
B3g
676
677
677
676
2.305e+37
0.0
3.170e+37
0.0
5.475e+37
0.0
81
B3g
830
830
830
830
7.065e+37
0.1
9.714e+37
0.1
1.678e+38
0.1
82
B2u
830
830
830
830
83
B3u
830
830
830
830
84
B2g
830
838
838
830
6.460e+37
0.1
8.883e+37
0.1
1.534e+38
0.1
85
B1g
1056
1056
1056
1056
4.464e+38
0.4
6.138e+38
0.5
1.060e+39
0.9
86
Au
1056
1056
1056
1056
87
B1u
1060
1060
1060
1061
88
A1g
1061
1061
1061
1061
3.618e+40
29.5
4.128e+38
0.3
3.660e+40
29.8
89
B1g
1318
1318
1318
1318
1.757e+39
1.4
2.416e+39
2.0
4.173e+39
3.4
90
Au
1318
1318
1318
1318
91
B1u
1385
1385
1385
1454
92
A1g
1454
1454
1454
1454
2.099e+40
17.1
2.237e+39
1.8
2.323e+40
18.9
93
B2u
1492
1492
1492
1492
94
B2g
1492
1492
1494
1492
3.710e+39
3.0
5.101e+39
4.2
8.811e+39
7.2
95
B3g
1494
1494
1494
1494
3.933e+39
3.2
5.408e+39
4.4
9.340e+39
7.6
96
B3u
1494
1523
1521
1494
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.