-    Na2SO3     -    Na2SO3

Theoretical atomic positions and lattice parameters at experimental volum from ICSD database; code 4432 

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:  147  P-3 
Lattice parameters (Å):  5.4587  5.4587  6.1792 
Angles (°):  90.0  90.0  120.0 

Symmetry (theoretical): 

Space group:  147  P-3 
Lattice parameters (Å):  5.4404  5.4404  6.2209 
Angles (°):  90.0  90.0  120.0 

Cell contents: 

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

Atomic positions (theoretical):

Na:  0.0000  0.0000  0.0000 
Na:  0.0000  0.0000  0.5000 
Na:  0.3333  0.6667  0.6647 
S:  0.3333  0.6667  0.1706 
O:  0.1180  0.3815  0.2696 
O:  0.2635  0.8820  0.2696 
O:  0.6185  0.7365  0.2696 
Na:  0.6667  0.3333  0.3353 
S:  0.6667  0.3333  0.8294 
O:  0.8820  0.6185  0.7304 
O:  0.7365  0.1180  0.7304 
O:  0.3815  0.2635  0.7304 
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
Eg
51
51
51
51
4.270e+39
4.2
3.754e+39
3.7
8.023e+39
7.9
5
Eg
51
51
51
51
4.269e+39
4.2
5.896e+39
5.8
1.017e+40
10.0
6
Ag
95
95
95
95
1.620e+39
1.6
1.371e+36
0.0
1.621e+39
1.6
7
Au
105
105
105
119
8
Eu
120
120
120
120
9
Eu
120
130
130
120
10
Eg
134
134
134
134
8.749e+38
0.9
7.206e+38
0.7
1.596e+39
1.6
11
Eg
134
134
134
134
8.748e+38
0.9
1.113e+39
1.1
1.988e+39
1.9
12
Eu
141
141
141
141
13
Eu
141
144
144
141
14
Au
144
151
151
160
15
Ag
160
160
160
168
1.524e+39
1.5
1.645e+38
0.2
1.688e+39
1.7
16
Ag
169
169
169
169
4.049e+39
4.0
1.650e+37
0.0
4.065e+39
4.0
17
Au
170
170
170
177
18
Eg
177
177
177
177
6.891e+38
0.7
5.740e+38
0.6
1.263e+39
1.2
19
Eg
177
177
177
181
6.892e+38
0.7
7.568e+38
0.7
1.446e+39
1.4
20
Eu
181
181
181
181
21
Eu
181
196
196
210
22
Eu
210
210
210
210
23
Eu
210
242
242
211
24
Au
242
262
262
277
25
Eu
470
470
470
470
26
Eu
470
473
473
470
27
Eg
473
473
473
473
6.047e+39
5.9
9.697e+39
9.5
1.574e+40
15.4
28
Eg
473
477
477
473
6.047e+39
5.9
5.118e+39
5.0
1.117e+40
10.9
29
Au
595
595
595
604
30
Ag
604
604
604
607
5.673e+39
5.6
1.394e+39
1.4
7.066e+39
6.9
31
Eg
915
915
915
915
1.613e+40
15.8
2.359e+40
23.1
3.972e+40
38.9
32
Eg
915
915
915
915
1.613e+40
15.8
1.472e+40
14.4
3.085e+40
30.2
33
Eu
925
925
925
925
34
Eu
925
949
949
925
35
Au
949
953
953
953
36
Ag
953
1016
1016
970
9.014e+40
88.4
1.188e+40
11.6
1.020e+41
100.0
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.