-    THOMSENOLITE     -    NaCaAlF6.H2O

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/c 
Lattice parameters (Å):  5.5630  5.5410  16.1150 
Angles (°):  90.0  96.3  90.0 

Symmetry (theoretical): 

Space group:  14  P2_1/c 
Lattice parameters (Å):  5.5929  5.5186  16.0843 
Angles (°):  90.0  96.0  90.0 

Cell contents: 

Number of atoms:  48 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Na:  0.2531  0.1286  0.2478 
Ca:  0.1882  0.6693  0.0982 
Al:  0.7175  0.1723  0.1400 
F:  0.5576  0.4626  0.1235 
F:  0.9862  0.3554  0.1577 
F:  0.4404  0.0105  0.1278 
F:  0.8990  0.9079  0.1613 
F:  0.6800  0.2030  0.2497 
F:  0.7439  0.1516  0.0307 
O:  0.7987  0.6539  0.0097 
H:  0.6975  0.5895  0.0520 
H:  0.7427  0.8208  0.9978 
Na:  0.7469  0.6286  0.2522 
Ca:  0.8118  0.1693  0.4018 
Al:  0.2825  0.6723  0.3600 
F:  0.4424  0.9626  0.3765 
F:  0.0138  0.8554  0.3423 
F:  0.5596  0.5105  0.3722 
F:  0.1010  0.4079  0.3387 
F:  0.3200  0.7030  0.2503 
F:  0.2561  0.6516  0.4693 
O:  0.2013  0.1539  0.4903 
H:  0.3025  0.0895  0.4480 
H:  0.2573  0.3208  0.5022 
Na:  0.7469  0.8714  0.7522 
Ca:  0.8118  0.3307  0.9018 
Al:  0.2825  0.8277  0.8600 
F:  0.4424  0.5374  0.8765 
F:  0.0138  0.6446  0.8423 
F:  0.5596  0.9895  0.8722 
F:  0.1010  0.0921  0.8387 
F:  0.3200  0.7970  0.7503 
F:  0.2561  0.8484  0.9693 
O:  0.2013  0.3461  0.9903 
H:  0.3025  0.4105  0.9480 
H:  0.2573  0.1792  0.0022 
Na:  0.2531  0.3714  0.7478 
Ca:  0.1882  0.8307  0.5982 
Al:  0.7175  0.3277  0.6400 
F:  0.5576  0.0374  0.6235 
F:  0.9862  0.1446  0.6577 
F:  0.4404  0.4895  0.6278 
F:  0.8990  0.5921  0.6613 
F:  0.6800  0.2970  0.7497 
F:  0.7439  0.3484  0.5307 
O:  0.7987  0.8461  0.5097 
H:  0.6975  0.9105  0.5520 
H:  0.7427  0.6792  0.4978 
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
Ag
52
52
52
52
1.568e+39
4.7
1.278e+39
3.8
2.847e+39
8.6
5
Bg
54
54
54
54
4.229e+38
1.3
4.952e+38
1.5
9.181e+38
2.8
6
Au
74
74
74
74
7
Bu
74
74
74
75
8
Bg
98
98
98
98
8.126e+37
0.2
9.830e+37
0.3
1.796e+38
0.5
9
Bu
99
100
99
100
10
Ag
100
102
100
102
1.056e+38
0.3
5.680e+37
0.2
1.624e+38
0.5
11
Ag
102
104
102
104
1.459e+38
0.4
1.203e+38
0.4
2.662e+38
0.8
12
Au
104
106
106
104
13
Bg
106
107
108
106
1.330e+38
0.4
1.666e+38
0.5
2.996e+38
0.9
14
Au
109
109
110
109
15
Bg
110
110
111
110
1.013e+38
0.3
1.084e+38
0.3
2.097e+38
0.6
16
Bu
111
117
112
117
17
Ag
117
119
117
119
1.440e+38
0.4
4.655e+35
0.0
1.444e+38
0.4
18
Au
119
119
119
119
19
Bg
119
119
120
119
3.060e+37
0.1
4.207e+37
0.1
7.267e+37
0.2
20
Bg
125
125
125
125
7.923e+37
0.2
9.298e+37
0.3
1.722e+38
0.5
21
Ag
135
135
135
135
2.454e+38
0.7
1.142e+38
0.3
3.596e+38
1.1
22
Au
135
135
136
135
23
Bu
138
139
138
138
24
Ag
143
143
143
143
1.183e+38
0.4
8.187e+37
0.2
2.002e+38
0.6
25
Bu
144
144
144
144
26
Bg
144
145
144
145
6.596e+36
0.0
7.078e+36
0.0
1.367e+37
0.0
27
Ag
149
149
149
149
1.408e+38
0.4
1.007e+38
0.3
2.415e+38
0.7
28
Au
149
149
149
149
29
Bg
156
156
156
156
3.076e+37
0.1
5.184e+37
0.2
8.260e+37
0.2
30
Au
161
161
161
161
31
Bu
161
163
162
162
32
Au
163
164
164
163
33
Ag
164
164
165
164
3.419e+38
1.0
2.554e+38
0.8
5.974e+38
1.8
34
Ag
170
170
170
170
2.998e+38
0.9
8.364e+37
0.3
3.834e+38
1.2
35
Bu
175
176
175
176
36
Bg
176
178
176
178
2.963e+37
0.1
4.813e+37
0.1
7.776e+37
0.2
37
Ag
180
180
180
180
7.760e+37
0.2
6.245e+37
0.2
1.400e+38
0.4
38
Au
189
189
189
189
39
Bu
189
195
191
196
40
Bu
196
196
196
196
41
Bg
196
196
196
197
1.284e+38
0.4
1.546e+38
0.5
2.830e+38
0.9
42
Ag
197
197
197
199
1.512e+38
0.5
7.808e+37
0.2
2.293e+38
0.7
43
Bu
199
199
199
199
44
Bu
199
200
201
201
45
Ag
201
201
208
210
2.109e+37
0.1
1.148e+37
0.0
3.257e+37
0.1
46
Au
210
210
211
211
47
Bg
211
211
215
212
9.348e+37
0.3
1.478e+38
0.4
2.413e+38
0.7
48
Ag
218
218
218
218
1.613e+38
0.5
1.046e+38
0.3
2.659e+38
0.8
49
Bg
219
219
219
219
9.945e+36
0.0
1.057e+37
0.0
2.051e+37
0.1
50
Bg
224
224
224
224
9.684e+36
0.0
1.589e+37
0.0
2.557e+37
0.1
51
Au
227
227
228
227
52
Ag
228
228
229
228
5.325e+38
1.6
8.874e+37
0.3
6.212e+38
1.9
53
Bu
229
230
234
231
54
Ag
239
239
239
239
5.144e+38
1.5
9.640e+37
0.3
6.108e+38
1.8
55
Bu
239
240
239
240
56
Bg
240
242
240
242
1.634e+37
0.0
2.601e+37
0.1
4.235e+37
0.1
57
Au
242
244
243
244
58
Au
244
246
246
246
59
Bg
246
253
249
253
1.999e+37
0.1
2.749e+37
0.1
4.748e+37
0.1
60
Ag
253
253
253
255
2.201e+38
0.7
1.071e+38
0.3
3.272e+38
1.0
61
Bu
256
257
256
257
62
Bg
257
258
257
258
1.093e+37
0.0
1.340e+37
0.0
2.433e+37
0.1
63
Bu
258
261
258
261
64
Au
261
262
273
272
65
Au
274
274
277
274
66
Ag
277
277
278
277
3.503e+38
1.1
1.106e+38
0.3
4.609e+38
1.4
67
Bg
278
278
278
278
3.375e+38
1.0
4.517e+38
1.4
7.892e+38
2.4
68
Bu
281
282
281
281
69
Bg
282
282
282
282
5.058e+37
0.2
5.378e+37
0.2
1.044e+38
0.3
70
Au
283
283
286
283
71
Bu
286
286
286
286
72
Ag
286
299
288
291
8.661e+38
2.6
6.106e+38
1.8
1.477e+39
4.4
73
Bu
299
308
299
300
74
Au
308
312
312
308
75
Ag
312
313
313
312
3.370e+38
1.0
1.681e+38
0.5
5.051e+38
1.5
76
Bg
313
314
314
313
1.184e+38
0.4
1.258e+38
0.4
2.442e+38
0.7
77
Au
315
315
317
315
78
Ag
317
317
319
317
3.106e+38
0.9
1.743e+38
0.5
4.849e+38
1.5
79
Bu
319
322
319
319
80
Bg
322
327
322
322
4.424e+37
0.1
4.945e+37
0.1
9.369e+37
0.3
81
Au
332
332
332
332
82
Ag
332
332
339
332
1.281e+38
0.4
2.087e+36
0.0
1.302e+38
0.4
83
Bu
339
339
343
339
84
Bg
343
343
344
343
1.500e+38
0.5
2.525e+38
0.8
4.025e+38
1.2
85
Ag
354
354
354
354
1.138e+39
3.4
8.633e+38
2.6
2.001e+39
6.0
86
Au
363
363
363
363
87
Bu
364
366
364
365
88
Bg
366
367
366
366
1.372e+39
4.1
1.887e+39
5.7
3.259e+39
9.8
89
Ag
369
369
369
369
2.343e+38
0.7
1.731e+38
0.5
4.074e+38
1.2
90
Bu
374
374
374
377
91
Au
377
377
377
390
92
Bg
390
390
390
391
8.409e+37
0.3
8.979e+37
0.3
1.739e+38
0.5
93
Bu
394
394
394
394
94
Bu
394
397
397
397
95
Ag
397
400
400
400
9.236e+37
0.3
6.713e+37
0.2
1.595e+38
0.5
96
Bg
400
401
404
401
1.213e+38
0.4
2.046e+38
0.6
3.259e+38
1.0
97
Bg
405
405
405
405
2.395e+37
0.1
2.723e+37
0.1
5.118e+37
0.2
98
Bg
405
405
405
405
5.711e+37
0.2
6.492e+37
0.2
1.220e+38
0.4
99
Bu
406
406
406
406
100
Ag
406
406
406
406
1.903e+38
0.6
2.803e+37
0.1
2.183e+38
0.7
101
Au
411
411
411
411
102
Ag
419
419
419
419
4.695e+38
1.4
1.510e+38
0.5
6.205e+38
1.9
103
Bg
426
426
426
426
1.395e+37
0.0
1.649e+37
0.0
3.044e+37
0.1
104
Bu
441
441
441
444
105
Bg
508
508
508
508
2.197e+38
0.7
3.659e+38
1.1
5.855e+38
1.8
106
Bu
509
509
509
510
107
Ag
512
512
512
512
2.407e+39
7.2
3.626e+38
1.1
2.770e+39
8.3
108
Au
515
515
525
515
109
Bu
525
531
527
534
110
Bg
534
534
534
536
1.787e+37
0.1
2.808e+37
0.1
4.595e+37
0.1
111
Ag
536
536
536
536
6.197e+39
18.6
1.149e+38
0.3
6.312e+39
19.0
112
Au
536
536
543
536
113
Ag
543
543
546
543
8.511e+38
2.6
4.879e+38
1.5
1.339e+39
4.0
114
Bu
546
547
548
548
115
Bg
548
548
550
551
6.912e+36
0.0
7.538e+36
0.0
1.445e+37
0.0
116
Bu
554
555
554
555
117
Au
555
572
572
572
118
Ag
572
599
599
599
9.381e+38
2.8
2.394e+38
0.7
1.177e+39
3.5
119
Bg
599
603
600
603
3.925e+38
1.2
4.626e+38
1.4
8.551e+38
2.6
120
Au
603
622
611
633
121
Ag
637
637
637
637
1.341e+39
4.0
1.006e+39
3.0
2.347e+39
7.1
122
Bg
646
646
646
646
3.256e+38
1.0
4.207e+38
1.3
7.463e+38
2.2
123
Bu
657
657
657
657
124
Au
657
674
676
658
125
Bu
676
678
680
682
126
Ag
682
682
682
682
5.069e+38
1.5
4.716e+38
1.4
9.785e+38
2.9
127
Au
683
683
683
683
128
Bg
683
683
697
683
2.266e+38
0.7
2.455e+38
0.7
4.721e+38
1.4
129
Bu
811
821
811
835
130
Au
835
835
837
836
131
Bg
880
880
880
880
2.843e+37
0.1
1.575e+37
0.0
4.418e+37
0.1
132
Bg
881
881
881
881
3.010e+37
0.1
1.297e+37
0.0
4.307e+37
0.1
133
Ag
1594
1594
1594
1594
1.115e+38
0.3
8.201e+37
0.2
1.935e+38
0.6
134
Ag
1594
1594
1594
1594
1.125e+38
0.3
8.696e+37
0.3
1.995e+38
0.6
135
Bu
1598
1598
1598
1598
136
Au
1598
1601
1602
1598
137
Bg
3203
3203
3203
3203
2.808e+39
8.4
4.730e+39
14.2
7.539e+39
22.7
138
Bg
3203
3203
3203
3203
2.665e+40
80.2
4.203e+39
12.6
3.086e+40
92.8
139
Bu
3214
3227
3214
3230
140
Au
3230
3230
3236
3230
141
Bu
3400
3400
3400
3401
142
Au
3401
3401
3404
3401
143
Bg
3404
3404
3404
3404
2.863e+40
86.1
4.617e+39
13.9
3.325e+40
100.0
144
Bg
3404
3404
3420
3404
1.224e+39
3.7
1.723e+39
5.2
2.947e+39
8.9
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.