-    BRENKITE     -    Ca2CO3F2

The crystal structure is fully relaxed (both unit cell parameters and atomic positions under symmetry constraints) starting from an experimental structure similar to the one reported in 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  90  90 

Symmetry (theoretical): 

Space group:  60  Pbcn 
Lattice parameters (Å):  7.5539  7.5933  6.2748 
Angles (°):  90  90  90 

Cell contents: 

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

Atomic positions (theoretical):

Ca:  0.3205  0.1601  0.4718 
C:  0.0000  0.0224  0.2500 
O:  0.0000  0.1919  0.2500 
O:  0.3624  0.4403  0.3108 
F:  0.3801  0.1225  0.0995 
Ca:  0.1795  0.3399  0.9718 
C:  0.5000  0.4776  0.7500 
O:  0.5000  0.3081  0.7500 
O:  0.1376  0.0597  0.8108 
F:  0.1199  0.3775  0.5995 
Ca:  0.6795  0.1601  0.0282 
O:  0.6376  0.4403  0.1892 
F:  0.6199  0.1225  0.4005 
Ca:  0.8205  0.3399  0.5282 
O:  0.8624  0.0597  0.6892 
F:  0.8801  0.3775  0.9005 
Ca:  0.6795  0.8399  0.5282 
C:  0.0000  0.9776  0.7500 
O:  0.0000  0.8081  0.7500 
O:  0.6376  0.5597  0.6892 
F:  0.6199  0.8775  0.9005 
Ca:  0.8205  0.6601  0.0282 
C:  0.5000  0.5224  0.2500 
O:  0.5000  0.6919  0.2500 
O:  0.8624  0.9403  0.1892 
F:  0.8801  0.6225  0.4005 
Ca:  0.3205  0.8399  0.9718 
O:  0.3624  0.5597  0.8108 
F:  0.3801  0.8775  0.5995 
Ca:  0.1795  0.6601  0.4718 
O:  0.1376  0.9403  0.3108 
F:  0.1199  0.6225  0.0995 
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
79
83
79
79
5
B3g
83
91
83
83
4.554e+39
9.5
6.261e+39
13.0
1.081e+40
22.5
6
B1u
91
94
91
93
7
B1g
94
114
94
94
1.239e+37
0.0
1.704e+37
0.0
2.943e+37
0.1
8
A1g
121
121
121
121
9.635e+39
20.0
5.270e+39
11.0
1.491e+40
31.0
9
Au
131
131
131
131
10
B3g
136
136
136
136
1.773e+39
3.7
2.438e+39
5.1
4.211e+39
8.8
11
B1g
142
142
142
142
3.339e+37
0.1
4.591e+37
0.1
7.930e+37
0.2
12
B3g
145
145
145
145
7.714e+36
0.0
1.061e+37
0.0
1.832e+37
0.0
13
B3u
148
148
148
148
14
B1u
163
163
163
164
15
A1g
167
167
167
167
3.857e+38
0.8
2.058e+38
0.4
5.915e+38
1.2
16
Au
170
170
170
170
17
B1g
171
171
171
171
6.090e+38
1.3
8.373e+38
1.7
1.446e+39
3.0
18
B2g
171
171
171
171
5.855e+39
12.2
8.051e+39
16.7
1.391e+40
28.9
19
B2u
172
172
173
172
20
B1u
177
177
177
178
21
B1g
183
183
183
183
3.782e+38
0.8
5.201e+38
1.1
8.983e+38
1.9
22
B3g
191
191
191
191
2.666e+39
5.5
3.666e+39
7.6
6.332e+39
13.2
23
B2g
194
194
194
194
7.585e+38
1.6
1.043e+39
2.2
1.801e+39
3.7
24
B3u
204
208
204
204
25
B1u
208
208
208
215
26
Au
215
215
215
219
27
A1g
219
219
219
222
1.795e+39
3.7
1.206e+39
2.5
3.001e+39
6.2
28
B2u
222
222
222
228
29
Au
228
228
228
232
30
A1g
232
232
232
234
1.538e+38
0.3
9.609e+37
0.2
2.499e+38
0.5
31
B3u
234
236
234
236
32
B1g
236
237
236
241
1.920e+38
0.4
2.640e+38
0.5
4.561e+38
0.9
33
B3g
241
241
241
245
4.121e+36
0.0
5.666e+36
0.0
9.787e+36
0.0
34
B2g
247
247
247
247
6.607e+36
0.0
9.084e+36
0.0
1.569e+37
0.0
35
B3u
254
254
254
254
36
B2u
258
258
258
258
37
A1g
262
262
262
262
6.304e+38
1.3
4.698e+38
1.0
1.100e+39
2.3
38
B1u
270
270
270
271
39
B1g
271
271
271
273
1.963e+39
4.1
2.699e+39
5.6
4.662e+39
9.7
40
B3g
276
276
276
276
4.208e+39
8.7
5.786e+39
12.0
9.993e+39
20.8
41
B1g
281
281
281
281
1.112e+38
0.2
1.529e+38
0.3
2.641e+38
0.5
42
Au
284
284
284
284
43
B2g
287
287
287
287
1.754e+38
0.4
2.412e+38
0.5
4.167e+38
0.9
44
B1u
288
288
288
288
45
B1u
292
292
292
300
46
B2u
300
300
300
301
47
Au
301
301
301
302
48
B3g
302
302
302
305
1.609e+37
0.0
2.212e+37
0.0
3.821e+37
0.1
49
B3u
305
309
305
309
50
A1g
309
309
309
315
2.119e+38
0.4
1.168e+38
0.2
3.287e+38
0.7
51
B3u
315
318
315
318
52
B2g
318
319
318
319
5.974e+37
0.1
8.215e+37
0.2
1.419e+38
0.3
53
B1g
319
322
319
323
2.116e+39
4.4
2.910e+39
6.0
5.026e+39
10.4
54
Au
323
323
323
327
55
B3g
327
327
327
329
1.680e+39
3.5
2.310e+39
4.8
3.990e+39
8.3
56
B3u
329
331
329
331
57
B2u
331
339
339
339
58
B2g
339
346
346
346
2.058e+38
0.4
2.829e+38
0.6
4.887e+38
1.0
59
B1g
346
346
346
346
1.268e+38
0.3
8.787e+37
0.2
2.146e+38
0.4
60
B1g
346
352
352
351
1.372e+38
0.3
9.458e+37
0.2
2.318e+38
0.5
61
B1u
352
355
358
358
62
B3g
358
358
358
359
63
B1g
359
359
359
360
2.715e+38
0.6
3.733e+38
0.8
6.448e+38
1.3
64
B2g
360
360
360
363
3.970e+36
0.0
5.458e+36
0.0
9.428e+36
0.0
65
B2u
363
363
366
366
66
A1g
366
366
366
366
6.717e+38
1.4
5.019e+38
1.0
1.174e+39
2.4
67
B1g
366
366
371
371
1.612e+38
0.3
2.216e+38
0.5
3.828e+38
0.8
68
B3u
371
376
376
376
69
B1u
376
382
382
382
70
B2g
382
389
387
389
1.095e+39
2.3
1.506e+39
3.1
2.602e+39
5.4
71
B2u
389
394
394
394
72
Au
394
462
465
404
73
B1u
708
708
708
709
74
B3u
710
710
710
710
75
B3g
711
711
711
711
2.893e+38
0.6
3.978e+38
0.8
6.872e+38
1.4
76
B1g
713
713
713
713
1.242e+39
2.6
1.708e+39
3.6
2.951e+39
6.1
77
A1g
718
718
718
718
2.010e+39
4.2
1.506e+39
3.1
3.516e+39
7.3
78
B2u
719
719
720
719
79
B2g
720
720
721
720
1.868e+38
0.4
2.569e+38
0.5
4.437e+38
0.9
80
Au
722
722
722
722
81
B1u
833
833
833
833
82
B3u
833
833
833
848
83
B1g
861
861
861
861
1.286e+38
0.3
1.768e+38
0.4
3.053e+38
0.6
84
B3g
862
862
862
862
2.813e+37
0.1
3.868e+37
0.1
6.682e+37
0.1
85
Au
1093
1093
1093
1093
86
B2u
1094
1094
1094
1094
87
A1g
1096
1096
1096
1096
4.771e+40
99.2
3.912e+38
0.8
4.810e+40
100.0
88
B2g
1097
1097
1097
1097
2.936e+38
0.6
4.037e+38
0.8
6.972e+38
1.4
89
A1g
1416
1416
1416
1416
9.100e+37
0.2
4.340e+37
0.1
1.344e+38
0.3
90
B2g
1446
1446
1446
1446
1.688e+38
0.4
2.320e+38
0.5
4.008e+38
0.8
91
B2u
1452
1452
1489
1452
92
Au
1489
1489
1490
1489
93
B1g
1490
1490
1493
1490
8.665e+38
1.8
1.191e+39
2.5
2.058e+39
4.3
94
B3g
1493
1493
1514
1493
9.791e+36
0.0
1.346e+37
0.0
2.325e+37
0.0
95
B3u
1514
1543
1533
1514
96
B1u
1543
1582
1543
1554
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.