-    BRIZZIITE     -    NaSbO3

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:  148  R-3 
Lattice parameters (Å):  5.3010  5.3010  15.9320 
Angles (°):  90  90  120 

Symmetry (theoretical): 

Space group:  148  R-3 
Lattice parameters (Å):  5.9461  5.9461  5.9461 
Angles (°):  51.61  51.61  51.61 

Cell contents: 

Number of atoms:  10 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Na:  0.6399  0.6399  0.6399 
Sb:  0.8395  0.8395  0.8395 
O:  0.8072  0.0405  0.4397 
O:  0.0405  0.4397  0.8072 
O:  0.4397  0.8072  0.0405 
Na:  0.3601  0.3601  0.3601 
Sb:  0.1605  0.1605  0.1605 
O:  0.1928  0.9595  0.5603 
O:  0.9595  0.5603  0.1928 
O:  0.5603  0.1928  0.9595 
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
162
162
162
162
1.770e+40
4.1
7.914e+38
0.2
1.849e+40
4.3
5
Eu
191
191
191
191
6
Eu
191
195
195
191
7
Au
208
208
208
213
8
Eg
213
213
213
213
9.922e+38
0.2
1.169e+39
0.3
2.161e+39
0.5
9
Eg
213
213
213
216
9.922e+38
0.2
1.136e+39
0.3
2.128e+39
0.5
10
Ag
216
216
216
243
6.084e+38
0.1
2.591e+38
0.1
8.676e+38
0.2
11
Eg
243
243
243
243
1.250e+39
0.3
9.840e+38
0.2
2.234e+39
0.5
12
Eg
243
243
243
260
1.250e+39
0.3
1.909e+39
0.4
3.160e+39
0.7
13
Au
310
310
310
311
14
Ag
313
313
313
313
6.472e+39
1.5
4.110e+39
0.9
1.058e+40
2.4
15
Eg
319
319
319
319
1.609e+39
0.4
1.779e+39
0.4
3.388e+39
0.8
16
Eg
319
319
319
319
1.609e+39
0.4
1.409e+39
0.3
3.017e+39
0.7
17
Eu
329
329
329
329
18
Eu
329
381
381
329
19
Eg
507
507
507
507
1.389e+39
0.3
2.071e+39
0.5
3.460e+39
0.8
20
Eg
507
507
507
507
1.389e+39
0.3
1.762e+39
0.4
3.151e+39
0.7
21
Eu
520
520
520
520
22
Eu
520
551
551
520
23
Eu
572
572
572
572
24
Eu
572
589
589
572
25
Au
589
619
619
619
26
Ag
619
668
668
665
1.533e+40
3.5
6.693e+38
0.2
1.600e+40
3.7
27
Ag
668
674
674
668
4.275e+41
98.8
5.304e+39
1.2
4.328e+41
100.0
28
Eg
674
674
674
674
7.372e+39
1.7
5.689e+39
1.3
1.306e+40
3.0
29
Eg
674
679
679
674
7.372e+39
1.7
9.157e+39
2.1
1.653e+40
3.8
30
Au
679
707
707
698
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.