-    TELLURITE     -    TeO2

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:  61  Pbca 
Lattice parameters (Å):  6.3686  2.8914  2.9671 
Angles (°):  90.0  90.0  90.0 

Symmetry (theoretical): 

Space group:  61  Pbca 
Lattice parameters (Å):  11.7745  5.1320  5.5475 
Angles (°):  90.0  90.0  90.0 

Cell contents: 

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

Atomic positions (theoretical):

Te:  0.1189  0.0167  0.3747 
O:  0.0273  0.6519  0.1612 
O:  0.1685  0.2177  0.0854 
Te:  0.3811  0.9833  0.8747 
O:  0.4727  0.3481  0.6612 
O:  0.3315  0.7823  0.5854 
Te:  0.8811  0.5167  0.1253 
O:  0.9727  0.1519  0.3388 
O:  0.8315  0.7177  0.4146 
Te:  0.6189  0.4833  0.6253 
O:  0.5273  0.8481  0.8388 
O:  0.6685  0.2823  0.9146 
Te:  0.8811  0.9833  0.6253 
O:  0.9727  0.3481  0.8388 
O:  0.8315  0.7823  0.9146 
Te:  0.6189  0.0167  0.1253 
O:  0.5273  0.6519  0.3388 
O:  0.6685  0.2177  0.4146 
Te:  0.1189  0.4833  0.8747 
O:  0.0273  0.8481  0.6612 
O:  0.1685  0.2823  0.5854 
Te:  0.3811  0.5167  0.3747 
O:  0.4727  0.1519  0.1612 
O:  0.3315  0.7177  0.0854 
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
Au
33
33
33
33
5
B3u
45
45
45
45
6
B3g
56
56
56
56
8.155e+40
6.3
1.121e+41
8.7
1.937e+41
15.0
7
B1u
57
57
57
57
8
A1g
66
66
66
66
1.243e+41
9.6
4.168e+40
3.2
1.660e+41
12.8
9
B1g
69
69
69
69
3.322e+38
0.0
4.568e+38
0.0
7.890e+38
0.1
10
B2g
71
71
71
71
3.082e+40
2.4
4.238e+40
3.3
7.321e+40
5.7
11
Au
91
91
91
91
12
B2u
96
96
107
96
13
A1g
107
107
116
107
1.557e+41
12.0
2.049e+39
0.2
1.577e+41
12.2
14
B2g
116
116
132
116
6.719e+39
0.5
9.238e+39
0.7
1.596e+40
1.2
15
B1u
155
155
155
161
16
B3u
161
162
161
161
17
B1g
170
170
170
170
2.976e+40
2.3
4.092e+40
3.2
7.069e+40
5.5
18
Au
175
175
175
175
19
B1u
177
177
177
182
20
B2u
182
182
183
183
21
B3u
183
183
183
183
22
B3g
183
189
183
187
1.447e+41
11.2
1.990e+41
15.4
3.437e+41
26.6
23
A1g
191
191
191
191
5.685e+41
44.0
1.387e+40
1.1
5.823e+41
45.0
24
B2g
201
201
201
201
1.873e+40
1.4
2.576e+40
2.0
4.449e+40
3.4
25
B3g
223
223
223
223
1.608e+40
1.2
2.211e+40
1.7
3.819e+40
3.0
26
B1g
227
227
227
227
1.809e+38
0.0
2.487e+38
0.0
4.296e+38
0.0
27
B2g
231
231
231
231
1.543e+40
1.2
2.121e+40
1.6
3.664e+40
2.8
28
A1g
232
232
232
232
3.016e+41
23.3
1.199e+40
0.9
3.136e+41
24.3
29
A1g
237
237
237
237
7.971e+41
61.7
3.131e+40
2.4
8.284e+41
64.1
30
B2g
242
242
242
242
4.242e+39
0.3
5.832e+39
0.5
1.007e+40
0.8
31
B1g
246
246
246
246
8.639e+39
0.7
1.188e+40
0.9
2.052e+40
1.6
32
Au
249
249
249
249
33
B3g
252
252
252
252
1.052e+40
0.8
1.447e+40
1.1
2.499e+40
1.9
34
B2u
260
260
264
260
35
B3u
274
278
274
274
36
B1u
278
279
278
281
37
B2u
281
281
285
285
38
Au
285
285
314
296
39
B3u
314
319
319
314
40
B1u
319
325
319
325
41
B2u
325
332
332
332
42
Au
332
333
333
333
43
B1g
333
346
346
346
6.890e+39
0.5
9.474e+39
0.7
1.636e+40
1.3
44
B3g
346
353
353
353
4.572e+37
0.0
6.287e+37
0.0
1.086e+38
0.0
45
B3g
353
359
359
359
5.959e+39
0.5
8.193e+39
0.6
1.415e+40
1.1
46
B1g
359
370
370
370
1.161e+40
0.9
1.597e+40
1.2
2.758e+40
2.1
47
A1g
370
373
372
403
7.185e+40
5.6
1.993e+40
1.5
9.178e+40
7.1
48
Au
403
403
403
411
49
B2g
412
412
412
412
1.024e+40
0.8
1.408e+40
1.1
2.431e+40
1.9
50
B2u
414
414
447
414
51
A1g
447
447
448
447
1.531e+41
11.8
1.718e+40
1.3
1.702e+41
13.2
52
B3u
448
448
448
448
53
B1u
448
450
450
450
54
B2g
450
452
481
462
1.156e+40
0.9
1.589e+40
1.2
2.745e+40
2.1
55
B1g
489
489
489
489
8.004e+38
0.1
1.101e+39
0.1
1.901e+39
0.1
56
B3g
490
490
490
490
2.160e+39
0.2
2.970e+39
0.2
5.129e+39
0.4
57
B1u
548
548
548
548
58
B3u
548
556
548
563
59
A1g
563
563
563
571
3.189e+41
24.7
2.561e+40
2.0
3.445e+41
26.6
60
B2g
571
571
571
574
1.669e+40
1.3
2.295e+40
1.8
3.965e+40
3.1
61
B2u
574
574
574
574
62
Au
574
574
574
618
63
B1g
618
618
618
619
1.075e+41
8.3
1.478e+41
11.4
2.554e+41
19.8
64
B3g
619
619
619
651
3.446e+41
26.7
4.738e+41
36.6
8.184e+41
63.3
65
B2g
651
651
651
651
1.227e+42
94.9
4.370e+40
3.4
1.271e+42
98.3
66
Ag
651
651
651
675
1.250e+42
96.7
4.309e+40
3.3
1.293e+42
100.0
67
B3u
675
693
675
693
68
Au
693
699
693
699
69
B2u
699
704
704
704
70
B1g
704
709
709
709
4.727e+39
0.4
6.499e+39
0.5
1.123e+40
0.9
71
B3g
709
755
755
721
5.950e+39
0.5
8.181e+39
0.6
1.413e+40
1.1
72
B1u
755
757
766
755
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.