-    REIDITE     -    ZrSiO4

 

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:  88  I4_1/a 
Lattice parameters (Å):       
Angles (°):       

Symmetry (theoretical): 

Space group:  88  I4_1/a 
Lattice parameters (Å):  0.5292  0.5292  0.5292 
Angles (°): 

Cell contents: 

Number of atoms:  12 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Zr:  0.1250  0.3750  0.7500 
Si:  0.6250  0.8750  0.7500 
O:  0.8614  0.2121  0.1665 
O:  0.5455  0.6949  0.3335 
Zr:  0.8750  0.6250  0.2500 
Si:  0.3750  0.1250  0.2500 
O:  0.7121  0.0455  0.3506 
O:  0.1949  0.3614  0.1494 
O:  0.1386  0.7879  0.8335 
O:  0.4545  0.3051  0.6665 
O:  0.2879  0.9545  0.6494 
O:  0.8051  0.6386  0.8506 
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
TBD
0
0
0
0
2
TBD
0
0
0
0
3
TBD
0
0
0
0
4
TBD
205
205
205
205
2.094e+39
1.5
2.949e+39
2.1
5.044e+39
3.6
5
TBD
205
205
205
205
1.917e+39
1.4
2.557e+39
1.8
4.474e+39
3.2
6
TBD
234
234
234
234
4.404e+39
3.2
5.885e+39
4.2
1.029e+40
7.4
7
TBD
238
238
238
238
8
TBD
238
284
284
238
9
TBD
284
287
287
294
10
TBD
294
294
294
294
4.657e+39
3.4
4.975e+39
3.6
9.632e+39
6.9
11
TBD
294
294
294
299
4.590e+39
3.3
7.710e+39
5.6
1.230e+40
8.9
12
TBD
322
322
322
322
1.526e+40
11.0
8.405e+39
6.1
2.366e+40
17.1
13
TBD
340
340
340
359
14
TBD
359
359
359
370
2.626e+40
18.9
3.421e+40
24.7
6.048e+40
43.6
15
TBD
370
370
370
370
16
TBD
370
385
385
385
17
TBD
385
404
404
404
18
TBD
404
418
418
436
1.064e+41
76.7
3.225e+40
23.3
1.386e+41
100.0
19
TBD
458
458
458
458
2.518e+40
18.2
3.439e+40
24.8
5.957e+40
43.0
20
TBD
461
461
461
461
9.234e+39
6.7
1.157e+40
8.3
2.080e+40
15.0
21
TBD
461
461
461
461
9.308e+39
6.7
1.391e+40
10.0
2.322e+40
16.7
22
TBD
493
493
493
493
23
TBD
493
549
549
493
24
TBD
549
549
549
549
2.114e+40
15.3
2.465e+40
17.8
4.580e+40
33.0
25
TBD
549
562
562
549
2.118e+40
15.3
3.352e+40
24.2
5.470e+40
39.5
26
TBD
593
593
593
604
27
TBD
604
604
604
634
4.507e+39
3.3
5.253e+39
3.8
9.760e+39
7.0
28
TBD
634
634
634
676
29
TBD
794
794
794
826
30
TBD
826
826
826
837
31
TBD
837
837
837
840
3.271e+40
23.6
4.096e+40
29.6
7.367e+40
53.2
32
TBD
840
840
840
840
33
TBD
840
852
852
852
34
TBD
852
884
884
884
1.908e+39
1.4
1.442e+36
0.0
1.909e+39
1.4
35
TBD
884
884
884
884
1.699e+40
12.3
2.514e+40
18.1
4.213e+40
30.4
36
TBD
884
1013
1013
899
1.693e+40
12.2
2.147e+40
15.5
3.840e+40
27.7
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.