-    Na2S2O8     -    Na2S2O8

Theoretical atomic positions and lattice parameters at experimental volum from ICSD database; code 171374 

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:  P-1 
Lattice parameters (Å):  4.7800  5.5750  6.0910 
Angles (°):  101.871  103.337  97.418 

Symmetry (theoretical): 

Space group:  P-1 
Lattice parameters (Å):  4.8114  5.6478  5.9868 
Angles (°):  101.93  102.87  98.57 

Cell contents: 

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

Atomic positions (theoretical):

Na:  0.0255  0.3136  0.2005 
S:  0.6134  0.7787  0.2482 
O:  0.5812  0.0343  0.4176 
O:  0.7737  0.8947  0.1087 
O:  0.3204  0.6452  0.1246 
O:  0.7724  0.6484  0.3997 
Na:  0.9745  0.6864  0.7995 
S:  0.3866  0.2213  0.7518 
O:  0.4188  0.9657  0.5824 
O:  0.2263  0.1053  0.8913 
O:  0.6796  0.3548  0.8754 
O:  0.2276  0.3516  0.6003 
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
0
0
0
0
2
0
0
0
0
3
0
0
0
0
4
78
85
84
78
5
93
93
93
93
9.562e+39
1.1
8.584e+39
1.0
1.815e+40
2.2
6
103
103
103
103
5.152e+39
0.6
3.624e+39
0.4
8.776e+39
1.0
7
114
116
116
116
8
116
125
117
125
6.506e+39
0.8
6.151e+39
0.7
1.266e+40
1.5
9
125
127
125
125
3.664e+39
0.4
2.019e+39
0.2
5.683e+39
0.7
10
127
135
136
127
11
168
172
172
169
12
176
176
176
176
5.103e+39
0.6
2.434e+39
0.3
7.537e+39
0.9
13
187
189
189
189
14
189
204
194
189
1.845e+39
0.2
4.222e+38
0.1
2.267e+39
0.3
15
204
208
204
204
1.158e+40
1.4
7.297e+39
0.9
1.888e+40
2.3
16
210
224
231
231
17
231
231
233
235
2.644e+40
3.2
1.555e+40
1.9
4.199e+40
5.0
18
338
338
338
338
9.600e+39
1.1
5.165e+39
0.6
1.477e+40
1.8
19
376
376
376
376
20
408
408
408
408
6.815e+39
0.8
5.249e+39
0.6
1.206e+40
1.4
21
445
446
445
445
22
531
531
534
537
23
537
537
537
538
8.214e+39
1.0
7.033e+39
0.8
1.525e+40
1.8
24
539
549
545
550
25
550
550
550
552
6.933e+39
0.8
8.373e+39
1.0
1.531e+40
1.8
26
570
570
580
570
27
621
621
621
621
4.543e+39
0.5
7.191e+39
0.9
1.173e+40
1.4
28
691
706
723
731
29
781
781
781
781
5.203e+41
62.2
3.166e+41
37.8
8.369e+41
100.0
30
834
834
834
834
1.431e+41
17.1
2.103e+40
2.5
1.641e+41
19.6
31
1034
1038
1041
1045
32
1064
1064
1064
1064
1.705e+41
20.4
2.696e+39
0.3
1.732e+41
20.7
33
1236
1240
1237
1240
34
1240
1247
1240
1246
9.369e+39
1.1
8.662e+39
1.0
1.803e+40
2.2
35
1251
1275
1275
1275
36
1275
1292
1296
1279
1.471e+40
1.8
2.096e+40
2.5
3.568e+40
4.3
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.