-    BRENKITE     -    Ca2CO3F2

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:  60  Pbcn 
Lattice parameters (Å):  7.6500  7.5500  6.5480 
Angles (°):  90.0  90.0  90.0 

Symmetry (theoretical): 

Space group:  60  Pbcn 
Lattice parameters (Å):  7.6494  7.5946  6.5100 
Angles (°):  90.0  90.0  90.0 

Cell contents: 

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

Atomic positions (theoretical):

Ca:  0.3236  0.1623  0.4672 
C:  0.0000  0.0278  0.2500 
O:  0.0000  0.1977  0.2500 
O:  0.3674  0.4457  0.3192 
F:  0.3781  0.1220  0.1017 
Ca:  0.1764  0.3377  0.9672 
C:  0.5000  0.4722  0.7500 
O:  0.5000  0.3023  0.7500 
O:  0.1326  0.0543  0.8192 
F:  0.1219  0.3780  0.6017 
Ca:  0.6764  0.1623  0.0328 
O:  0.6326  0.4457  0.1808 
F:  0.6219  0.1220  0.3983 
Ca:  0.8236  0.3377  0.5328 
O:  0.8674  0.0543  0.6808 
F:  0.8781  0.3780  0.8983 
Ca:  0.6764  0.8377  0.5328 
C:  0.0000  0.9722  0.7500 
O:  0.0000  0.8023  0.7500 
O:  0.6326  0.5543  0.6808 
F:  0.6219  0.8780  0.8983 
Ca:  0.8236  0.6623  0.0328 
C:  0.5000  0.5278  0.2500 
O:  0.5000  0.6977  0.2500 
O:  0.8674  0.9457  0.1808 
F:  0.8781  0.6220  0.3983 
Ca:  0.3236  0.8377  0.9672 
O:  0.3674  0.5543  0.8192 
F:  0.3781  0.8780  0.6017 
Ca:  0.1764  0.6623  0.4672 
O:  0.1326  0.9457  0.3192 
F:  0.1219  0.6220  0.1017 
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
B3u
24
50
24
24
5
B1g
50
61
50
50
7.401e+37
0.2
1.018e+38
0.2
1.758e+38
0.4
6
B1u
61
69
61
61
7
B3g
69
80
69
69
5.894e+39
13.5
8.104e+39
18.5
1.400e+40
32.0
8
Au
94
94
94
94
9
B3g
110
110
110
110
2.290e+39
5.2
3.149e+39
7.2
5.439e+39
12.4
10
A1g
114
114
114
114
9.343e+39
21.3
6.201e+39
14.2
1.554e+40
35.5
11
B3u
118
124
118
118
12
B1g
130
130
130
130
3.387e+38
0.8
4.657e+38
1.1
8.044e+38
1.8
13
B2u
131
131
132
131
14
B3g
140
140
140
140
3.737e+38
0.9
5.139e+38
1.2
8.876e+38
2.0
15
A1g
141
141
141
141
1.370e+39
3.1
1.335e+38
0.3
1.503e+39
3.4
16
B1u
150
150
150
152
17
Au
152
152
152
153
18
B2g
153
153
153
153
5.994e+39
13.7
8.242e+39
18.8
1.424e+40
32.5
19
B1g
159
159
159
159
6.862e+38
1.6
9.435e+38
2.2
1.630e+39
3.7
20
B1u
167
167
167
167
21
B1g
171
171
171
171
5.773e+38
1.3
7.938e+38
1.8
1.371e+39
3.1
22
B3g
174
174
174
174
1.588e+39
3.6
2.184e+39
5.0
3.772e+39
8.6
23
B1u
175
175
175
179
24
B2g
179
179
179
192
3.081e+37
0.1
4.237e+37
0.1
7.318e+37
0.2
25
B3u
192
193
192
193
26
Au
193
196
193
200
27
A1g
200
200
200
205
2.540e+39
5.8
1.726e+39
3.9
4.266e+39
9.7
28
B3u
205
207
205
207
29
B2u
207
209
207
209
30
Au
209
213
209
217
31
B1g
217
217
217
220
2.034e+38
0.5
2.797e+38
0.6
4.832e+38
1.1
32
A1g
220
220
220
220
1.681e+37
0.0
6.264e+36
0.0
2.308e+37
0.1
33
B3u
226
226
226
226
1.450e+38
0.3
1.993e+38
0.5
3.443e+38
0.8
34
B3u
226
226
226
226
1.664e+37
0.0
2.288e+37
0.1
3.952e+37
0.1
35
B2g
236
236
236
236
3.540e+36
0.0
4.868e+36
0.0
8.408e+36
0.0
36
B3u
238
238
238
238
37
B1g
240
240
240
240
2.561e+39
5.9
3.521e+39
8.0
6.082e+39
13.9
38
B1u
244
244
244
246
39
A1g
246
246
246
246
3.879e+38
0.9
2.757e+38
0.6
6.636e+38
1.5
40
B3g
248
248
248
248
5.171e+39
11.8
7.110e+39
16.2
1.228e+40
28.1
41
B1u
262
262
262
264
42
B2g
264
264
264
265
2.201e+38
0.5
3.026e+38
0.7
5.226e+38
1.2
43
B1g
265
265
265
269
1.073e+38
0.2
1.475e+38
0.3
2.548e+38
0.6
44
B3u
270
270
270
270
45
B3u
270
270
271
271
46
Au
271
271
271
277
47
B3u
277
280
277
280
48
Au
280
281
280
283
49
B3g
283
283
283
289
8.073e+37
0.2
1.110e+38
0.3
1.917e+38
0.4
50
A1g
289
289
289
289
2.928e+38
0.7
2.196e+38
0.5
5.124e+38
1.2
51
B3u
289
291
289
293
52
B3g
293
293
293
295
1.399e+39
3.2
1.923e+39
4.4
3.322e+39
7.6
53
B2g
295
295
295
296
2.226e+37
0.1
3.061e+37
0.1
5.287e+37
0.1
54
Au
296
296
296
302
55
B1g
302
302
302
306
2.492e+39
5.7
3.427e+39
7.8
5.919e+39
13.5
56
B2u
306
306
310
310
57
B3u
310
312
312
312
58
B2g
312
312
312
312
3.206e+38
0.7
2.973e+38
0.7
6.179e+38
1.4
59
B2g
312
326
326
326
3.021e+38
0.7
3.358e+38
0.8
6.380e+38
1.5
60
B3g
326
328
328
328
9.820e+37
0.2
1.350e+38
0.3
2.332e+38
0.5
61
B1g
328
329
329
329
5.346e+38
1.2
7.351e+38
1.7
1.270e+39
2.9
62
B3g
329
330
330
329
8.852e+37
0.2
1.217e+38
0.3
2.102e+38
0.5
63
B1u
330
336
336
336
64
A1g
336
336
341
341
5.079e+38
1.2
3.802e+38
0.9
8.881e+38
2.0
65
B2g
341
341
342
342
3.826e+36
0.0
5.261e+36
0.0
9.088e+36
0.0
66
B1g
342
342
344
344
3.379e+37
0.1
4.646e+37
0.1
8.025e+37
0.2
67
B3u
344
347
347
347
68
B1u
347
353
348
353
69
B2u
353
356
356
356
70
B2g
356
360
360
360
1.188e+39
2.7
1.633e+39
3.7
2.821e+39
6.4
71
Au
360
360
360
360
72
B2u
360
440
442
382
73
B1u
702
702
702
702
74
B3u
704
705
704
704
75
B3g
705
705
705
705
3.409e+38
0.8
4.687e+38
1.1
8.096e+38
1.8
76
B1g
708
708
708
708
7.316e+38
1.7
1.006e+39
2.3
1.737e+39
4.0
77
A1g
711
711
711
711
1.707e+39
3.9
1.272e+39
2.9
2.979e+39
6.8
78
B2u
713
713
714
713
79
B2g
714
714
715
714
1.554e+38
0.4
2.137e+38
0.5
3.691e+38
0.8
80
Au
716
716
716
716
81
B1u
834
834
834
834
82
B3u
834
835
834
848
83
B1g
855
855
855
855
1.645e+38
0.4
2.262e+38
0.5
3.907e+38
0.9
84
B3g
855
855
855
855
5.142e+37
0.1
7.071e+37
0.2
1.221e+38
0.3
85
Au
1083
1083
1083
1083
86
B2u
1084
1084
1085
1084
87
A1g
1086
1086
1086
1086
4.352e+40
99.4
2.429e+38
0.6
4.377e+40
100.0
88
B2g
1087
1087
1087
1087
3.436e+38
0.8
4.724e+38
1.1
8.160e+38
1.9
89
A1g
1403
1403
1403
1403
9.123e+37
0.2
5.359e+37
0.1
1.448e+38
0.3
90
B3g
1434
1434
1434
1434
1.780e+38
0.4
2.448e+38
0.6
4.228e+38
1.0
91
B3g
1434
1434
1468
1434
1.831e+38
0.4
2.517e+38
0.6
4.348e+38
1.0
92
Au
1468
1468
1478
1468
93
B1g
1478
1478
1484
1478
9.579e+38
2.2
1.317e+39
3.0
2.275e+39
5.2
94
B3g
1484
1484
1493
1484
6.648e+37
0.2
9.141e+37
0.2
1.579e+38
0.4
95
B3u
1493
1521
1513
1493
96
B1u
1521
1559
1521
1536
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.