-    Na2S2O5     -    Na2S2O5

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

Symmetry (theoretical): 

Space group:  4  P1_21_1 
Lattice parameters (Å):  5.9063  5.3404  7.9779 
Angles (°):  90  103.65  90 

Cell contents: 

Number of atoms:  18 
Number of atom types:  3 
Chemical composition:  0 

Atomic positions (theoretical):

S:  0.1847  0.7532  0.2680 
S:  0.5746  0.7626  0.3039 
Na:  0.7038  0.7577  0.9521 
Na:  0.8891  0.2295  0.3135 
O:  0.5877  0.9897  0.1965 
O:  0.6022  0.5355  0.2020 
O:  0.1337  0.4866  0.2409 
O:  0.0846  0.9071  0.1159 
O:  0.1178  0.8540  0.4208 
S:  0.8153  0.2532  0.7320 
S:  0.4254  0.2626  0.6961 
Na:  0.2962  0.2577  0.0479 
Na:  0.1109  0.7295  0.6865 
O:  0.4123  0.4897  0.8035 
O:  0.3978  0.0355  0.7980 
O:  0.8663  0.9866  0.7591 
O:  0.9154  0.4071  0.8841 
O:  0.8822  0.3540  0.5792 
Atom type  X  Y  Z 

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.

Choose the polarization of the lasers.

I ∥ 
I ⊥ 
I Total 
Horizontal:
Xmin:
Xmax:
Vertical:
Ymin:
Ymax:
 

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
A
43
43
46
43
7.188e+38
0.3
7.059e+38
0.3
1.425e+39
0.6
5
B
50
50
50
50
2.437e+39
1.0
2.804e+39
1.2
5.241e+39
2.2
6
A
64
64
64
64
1.180e+40
4.9
3.975e+39
1.7
1.578e+40
6.6
7
B
75
76
75
75
3.688e+39
1.5
4.972e+39
2.1
8.660e+39
3.6
8
A
85
85
85
85
4.777e+39
2.0
2.653e+39
1.1
7.430e+39
3.1
9
B
97
102
97
99
8.349e+37
0.0
1.409e+38
0.1
2.244e+38
0.1
10
A
102
107
103
102
3.036e+40
12.6
1.781e+40
7.4
4.816e+40
20.0
11
A
112
112
112
112
1.400e+40
5.8
7.966e+39
3.3
2.197e+40
9.1
12
B
130
131
130
131
1.653e+39
0.7
2.415e+39
1.0
4.068e+39
1.7
13
A
136
136
136
136
3.127e+38
0.1
1.121e+38
0.0
4.248e+38
0.2
14
B
144
145
144
144
3.415e+39
1.4
5.704e+39
2.4
9.119e+39
3.8
15
A
150
150
150
150
3.645e+38
0.2
1.288e+38
0.1
4.933e+38
0.2
16
B
155
158
155
155
1.514e+38
0.1
2.468e+38
0.1
3.983e+38
0.2
17
A
159
159
161
159
1.007e+39
0.4
1.171e+39
0.5
2.178e+39
0.9
18
B
161
163
168
162
1.005e+39
0.4
1.591e+39
0.7
2.596e+39
1.1
19
A
173
173
177
173
3.546e+40
14.8
1.260e+40
5.2
4.806e+40
20.0
20
A
181
181
181
181
7.727e+40
32.2
2.749e+40
11.4
1.048e+41
43.6
21
B
181
182
189
189
1.736e+38
0.1
2.585e+38
0.1
4.321e+38
0.2
22
B
193
194
193
193
8.424e+38
0.4
1.401e+39
0.6
2.243e+39
0.9
23
A
194
197
197
194
7.184e+40
29.9
2.859e+40
11.9
1.004e+41
41.8
24
B
201
214
201
207
1.496e+39
0.6
1.850e+39
0.8
3.347e+39
1.4
25
B
214
220
214
223
1.446e+38
0.1
1.615e+38
0.1
3.060e+38
0.1
26
A
223
223
226
231
5.571e+40
23.2
2.332e+40
9.7
7.903e+40
32.9
27
B
232
234
232
236
3.369e+38
0.1
3.928e+38
0.2
7.297e+38
0.3
28
A
236
236
256
246
1.896e+40
7.9
9.031e+39
3.8
2.799e+40
11.6
29
A
265
265
265
265
5.156e+39
2.1
6.673e+39
2.8
1.183e+40
4.9
30
B
265
266
266
266
1.846e+41
76.8
5.573e+40
23.2
2.403e+41
100.0
31
A
323
323
323
323
3.819e+40
15.9
1.102e+40
4.6
4.921e+40
20.5
32
B
325
325
325
326
1.124e+40
4.7
1.376e+40
5.7
2.500e+40
10.4
33
A
327
327
331
327
1.121e+39
0.5
8.601e+38
0.4
1.981e+39
0.8
34
B
331
336
333
331
6.182e+38
0.3
7.481e+38
0.3
1.366e+39
0.6
35
A
412
412
412
412
3.147e+38
0.1
4.520e+38
0.2
7.668e+38
0.3
36
B
413
444
413
415
1.295e+41
53.9
4.575e+40
19.0
1.753e+41
72.9
37
B
493
496
493
496
3.312e+39
1.4
4.814e+39
2.0
8.126e+39
3.4
38
A
496
499
496
503
5.332e+39
2.2
3.517e+39
1.5
8.849e+39
3.7
39
A
514
514
518
514
5.276e+39
2.2
3.890e+39
1.6
9.165e+39
3.8
40
B
518
519
518
518
9.045e+38
0.4
1.044e+39
0.4
1.948e+39
0.8
41
A
545
545
545
545
1.071e+40
4.5
6.488e+39
2.7
1.719e+40
7.2
42
B
550
557
550
552
1.161e+39
0.5
1.735e+39
0.7
2.896e+39
1.2
43
B
632
635
632
632
4.762e+37
0.0
5.341e+37
0.0
1.010e+38
0.0
44
A
635
647
635
635
8.487e+40
35.3
9.380e+39
3.9
9.425e+40
39.2
45
B
968
979
968
970
1.921e+38
0.1
3.040e+38
0.1
4.961e+38
0.2
46
A
979
1007
979
979
4.389e+39
1.8
3.404e+39
1.4
7.793e+39
3.2
47
B
1052
1053
1052
1053
7.764e+38
0.3
8.887e+38
0.4
1.665e+39
0.7
48
A
1053
1054
1056
1055
1.373e+41
57.1
3.767e+39
1.6
1.410e+41
58.7
49
A
1068
1068
1078
1068
4.125e+40
17.2
6.845e+38
0.3
4.194e+40
17.5
50
B
1078
1079
1084
1079
1.167e+40
4.9
1.952e+40
8.1
3.119e+40
13.0
51
B
1141
1144
1141
1169
7.080e+39
2.9
8.735e+39
3.6
1.581e+40
6.6
52
A
1169
1169
1174
1180
6.459e+39
2.7
7.099e+39
3.0
1.356e+40
5.6
53
A
1180
1180
1195
1183
1.006e+40
4.2
9.055e+39
3.8
1.911e+40
8.0
54
B
1195
1195
1231
1196
4.686e+39
1.9
5.059e+39
2.1
9.745e+39
4.1
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.