-    Na2S2O5     -    Na2S2O5

Theoretical atomic positions and lattice parameters at experimental volum from ICSD database; code 59950 

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:  P1_21_1 
Lattice parameters (Å):  6.0730  5.4700  8.3180 
Angles (°):  90.0  103.160  90.0 

Symmetry (theoretical): 

Space group:  P1_21_1 
Lattice parameters (Å):  6.0270  5.4196  8.4354 
Angles (°):  90  102.44  90 

Cell contents: 

Number of atoms:  18 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

S:  0.1602  0.7499  0.2658 
S:  0.5443  0.7574  0.2925 
Na:  0.7198  0.7516  0.9489 
Na:  0.8691  0.2299  0.3169 
O:  0.5629  0.9970  0.2087 
O:  0.5721  0.5476  0.1838 
O:  0.1002  0.4910  0.2282 
O:  0.0614  0.9173  0.1313 
O:  0.1030  0.8343  0.4178 
S:  0.8398  0.2499  0.7342 
S:  0.4557  0.2574  0.7075 
Na:  0.2802  0.2516  0.0511 
Na:  0.1309  0.7299  0.6831 
O:  0.4371  0.4970  0.7913 
O:  0.4279  0.0476  0.8162 
O:  0.8998  0.9910  0.7718 
O:  0.9386  0.4173  0.8687 
O:  0.8970  0.3343  0.5822 
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
B
10
14
10
11
5
A
29
29
35
29
8.097e+39
2.7
2.329e+39
0.8
1.043e+40
3.4
6
A
37
37
41
37
2.385e+39
0.8
1.280e+39
0.4
3.665e+39
1.2
7
A
57
57
59
57
4.790e+39
1.6
3.847e+39
1.3
8.637e+39
2.8
8
B
68
68
68
68
3.484e+39
1.1
4.437e+39
1.5
7.921e+39
2.6
9
B
68
69
68
69
2.012e+39
0.7
3.368e+39
1.1
5.380e+39
1.8
10
A
78
78
86
78
7.287e+38
0.2
8.984e+38
0.3
1.627e+39
0.5
11
B
86
91
86
87
4.956e+38
0.2
8.108e+38
0.3
1.306e+39
0.4
12
A
91
103
93
91
3.744e+40
12.3
1.808e+40
5.9
5.552e+40
18.2
13
A
106
106
108
106
5.109e+39
1.7
6.040e+39
2.0
1.115e+40
3.7
14
A
112
112
112
112
4.075e+39
1.3
2.096e+39
0.7
6.172e+39
2.0
15
B
116
118
116
116
5.652e+38
0.2
9.200e+38
0.3
1.485e+39
0.5
16
B
128
130
128
128
1.837e+39
0.6
2.885e+39
0.9
4.722e+39
1.6
17
A
137
137
143
137
7.264e+39
2.4
2.291e+39
0.8
9.556e+39
3.1
18
B
143
147
147
143
1.060e+39
0.3
1.725e+39
0.6
2.785e+39
0.9
19
A
147
148
152
147
3.168e+40
10.4
1.131e+40
3.7
4.299e+40
14.1
20
B
159
161
159
161
1.013e+39
0.3
1.655e+39
0.5
2.668e+39
0.9
21
B
165
166
165
166
8.720e+38
0.3
1.158e+39
0.4
2.030e+39
0.7
22
A
166
172
175
177
3.263e+38
0.1
1.526e+38
0.1
4.789e+38
0.2
23
A
177
177
180
179
5.179e+40
17.0
2.194e+40
7.2
7.373e+40
24.2
24
B
185
191
185
192
3.076e+38
0.1
3.840e+38
0.1
6.916e+38
0.2
25
A
195
195
195
195
2.728e+38
0.1
4.133e+38
0.1
6.861e+38
0.2
26
B
195
199
200
211
7.791e+40
25.6
3.037e+40
10.0
1.083e+41
35.6
27
B
212
214
212
219
2.226e+38
0.1
2.710e+38
0.1
4.936e+38
0.2
28
A
219
219
235
224
7.639e+39
2.5
4.347e+39
1.4
1.199e+40
3.9
29
A
239
239
242
239
2.323e+41
76.3
7.215e+40
23.7
3.044e+41
100.0
30
B
242
244
242
244
4.440e+39
1.5
5.987e+39
2.0
1.043e+40
3.4
31
A
285
285
287
285
1.097e+39
0.4
5.954e+38
0.2
1.693e+39
0.6
32
B
287
293
292
287
3.796e+37
0.0
5.960e+37
0.0
9.756e+37
0.0
33
A
303
303
303
303
2.150e+40
7.1
7.130e+39
2.3
2.863e+40
9.4
34
B
304
305
304
305
1.403e+40
4.6
1.789e+40
5.9
3.192e+40
10.5
35
B
404
406
404
405
5.705e+38
0.2
9.110e+38
0.3
1.481e+39
0.5
36
A
406
434
406
406
1.010e+41
33.2
3.568e+40
11.7
1.367e+41
44.9
37
B
485
488
485
488
1.988e+39
0.7
2.818e+39
0.9
4.806e+39
1.6
38
A
488
489
489
493
3.904e+39
1.3
2.586e+39
0.8
6.490e+39
2.1
39
A
505
505
507
505
5.190e+39
1.7
3.883e+39
1.3
9.073e+39
3.0
40
B
507
508
508
508
1.042e+39
0.3
1.194e+39
0.4
2.236e+39
0.7
41
A
532
532
532
532
7.624e+39
2.5
5.797e+39
1.9
1.342e+40
4.4
42
B
537
544
537
537
1.382e+39
0.5
1.996e+39
0.7
3.378e+39
1.1
43
B
628
630
628
628
2.877e+37
0.0
3.159e+37
0.0
6.035e+37
0.0
44
A
630
642
630
630
7.210e+40
23.7
7.700e+39
2.5
7.980e+40
26.2
45
B
957
968
957
959
1.943e+38
0.1
2.114e+38
0.1
4.057e+38
0.1
46
A
968
997
968
968
4.351e+39
1.4
3.408e+39
1.1
7.760e+39
2.5
47
B
1044
1044
1044
1047
3.689e+38
0.1
5.855e+38
0.2
9.544e+38
0.3
48
A
1049
1049
1049
1049
1.403e+41
46.1
5.985e+39
2.0
1.463e+41
48.1
49
A
1066
1066
1077
1066
1.295e+39
0.4
6.423e+38
0.2
1.937e+39
0.6
50
B
1077
1077
1080
1078
9.340e+39
3.1
1.576e+40
5.2
2.510e+40
8.2
51
B
1131
1133
1131
1144
6.457e+39
2.1
7.961e+39
2.6
1.442e+40
4.7
52
A
1144
1144
1164
1161
3.152e+39
1.0
3.368e+39
1.1
6.521e+39
2.1
53
B
1170
1170
1170
1172
4.585e+39
1.5
4.965e+39
1.6
9.550e+39
3.1
54
A
1172
1172
1209
1181
1.047e+40
3.4
1.101e+40
3.6
2.148e+40
7.1
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.