-    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):  6.0307  5.4258  8.4202 
Angles (°):  90.00  102.43  90.00 

Cell contents: 

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

Atomic positions (theoretical):

S:  0.1622  0.7614  0.2667 
S:  0.5465  0.7548  0.2921 
Na:  0.7192  0.7585  0.9498 
Na:  0.8692  0.2819  0.3134 
O:  0.5738  0.9689  0.1867 
O:  0.5649  0.5193  0.2038 
O:  0.1006  0.0188  0.2255 
O:  0.0625  0.5901  0.1346 
O:  0.1075  0.6822  0.4207 
S:  0.8378  0.2614  0.7333 
S:  0.4535  0.2548  0.7079 
Na:  0.2808  0.2585  0.0502 
Na:  0.1308  0.7819  0.6866 
O:  0.4262  0.4689  0.8133 
O:  0.4351  0.0193  0.7962 
O:  0.8994  0.5188  0.7745 
O:  0.9375  0.0901  0.8654 
O:  0.8925  0.1822  0.5793 
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
B
-5
0
-5
-2
2
Ac
0
0
0
0
3
Ac
0
0
0
0
4
Ac
0
3
0
0
5
A
30
30
32
30
3.019e+39
1.0
2.634e+39
0.9
5.653e+39
1.9
6
A
38
38
42
38
7.520e+39
2.5
1.400e+39
0.5
8.921e+39
3.0
7
A
55
55
55
55
1.584e+39
0.5
1.958e+39
0.7
3.542e+39
1.2
8
B
64
65
64
64
3.738e+39
1.3
5.039e+39
1.7
8.777e+39
2.9
9
B
74
74
74
74
1.380e+39
0.5
2.287e+39
0.8
3.667e+39
1.2
10
A
79
79
87
79
1.039e+39
0.3
3.672e+38
0.1
1.406e+39
0.5
11
B
87
90
89
88
9.768e+38
0.3
1.599e+39
0.5
2.576e+39
0.9
12
A
90
105
91
90
3.875e+40
13.0
1.905e+40
6.4
5.779e+40
19.4
13
A
105
106
107
105
6.283e+39
2.1
6.801e+39
2.3
1.308e+40
4.4
14
A
112
112
112
112
3.353e+39
1.1
1.733e+39
0.6
5.086e+39
1.7
15
B
113
113
113
113
4.991e+38
0.2
7.451e+38
0.2
1.244e+39
0.4
16
B
128
132
128
128
2.272e+39
0.8
3.610e+39
1.2
5.882e+39
2.0
17
A
138
138
142
138
1.061e+40
3.6
3.255e+39
1.1
1.386e+40
4.6
18
B
142
147
148
142
8.594e+38
0.3
1.409e+39
0.5
2.269e+39
0.8
19
A
148
148
149
148
2.821e+40
9.5
1.014e+40
3.4
3.835e+40
12.9
20
B
161
162
161
161
8.186e+38
0.3
1.374e+39
0.5
2.193e+39
0.7
21
A
162
163
164
162
1.084e+39
0.4
3.254e+38
0.1
1.410e+39
0.5
22
B
164
170
174
176
9.135e+38
0.3
1.256e+39
0.4
2.170e+39
0.7
23
A
176
176
179
177
5.030e+40
16.9
2.110e+40
7.1
7.140e+40
23.9
24
B
182
188
182
191
1.396e+38
0.0
1.610e+38
0.1
3.006e+38
0.1
25
B
193
196
193
196
4.375e+38
0.1
6.333e+38
0.2
1.071e+39
0.4
26
A
196
198
200
212
8.533e+40
28.6
3.400e+40
11.4
1.193e+41
40.0
27
B
212
215
212
217
2.044e+38
0.1
2.481e+38
0.1
4.525e+38
0.2
28
A
217
217
234
223
6.389e+39
2.1
3.905e+39
1.3
1.029e+40
3.5
29
A
240
240
242
240
2.279e+41
76.4
7.047e+40
23.6
2.983e+41
100.0
30
B
243
245
243
245
4.370e+39
1.5
5.913e+39
2.0
1.028e+40
3.4
31
A
281
281
283
281
7.756e+38
0.3
5.593e+38
0.2
1.335e+39
0.4
32
B
283
288
289
283
4.681e+37
0.0
4.982e+37
0.0
9.663e+37
0.0
33
A
301
301
301
301
2.086e+40
7.0
6.698e+39
2.2
2.756e+40
9.2
34
B
302
303
302
302
1.432e+40
4.8
1.837e+40
6.2
3.270e+40
11.0
35
B
403
405
403
404
4.444e+38
0.1
6.944e+38
0.2
1.139e+39
0.4
36
A
405
433
405
405
1.021e+41
34.2
3.597e+40
12.1
1.380e+41
46.3
37
B
485
488
485
488
2.159e+39
0.7
3.020e+39
1.0
5.179e+39
1.7
38
A
488
489
488
493
4.052e+39
1.4
2.647e+39
0.9
6.699e+39
2.2
39
A
504
504
506
504
5.637e+39
1.9
4.226e+39
1.4
9.863e+39
3.3
40
B
506
506
506
507
1.232e+39
0.4
1.434e+39
0.5
2.666e+39
0.9
41
A
533
533
533
533
7.210e+39
2.4
5.432e+39
1.8
1.264e+40
4.2
42
B
537
544
537
538
1.105e+39
0.4
1.605e+39
0.5
2.710e+39
0.9
43
B
628
630
628
628
2.711e+37
0.0
2.963e+37
0.0
5.674e+37
0.0
44
A
630
642
630
630
7.078e+40
23.7
7.581e+39
2.5
7.836e+40
26.3
45
B
956
967
956
958
1.385e+38
0.0
1.471e+38
0.0
2.856e+38
0.1
46
A
967
997
967
967
4.431e+39
1.5
3.627e+39
1.2
8.058e+39
2.7
47
B
1044
1044
1044
1047
2.498e+38
0.1
3.366e+38
0.1
5.863e+38
0.2
48
A
1049
1049
1049
1049
1.399e+41
46.9
5.858e+39
2.0
1.457e+41
48.8
49
A
1065
1065
1076
1065
2.571e+39
0.9
3.021e+38
0.1
2.873e+39
1.0
50
B
1076
1076
1078
1076
9.576e+39
3.2
1.616e+40
5.4
2.573e+40
8.6
51
B
1132
1134
1132
1141
7.010e+39
2.3
8.512e+39
2.9
1.552e+40
5.2
52
A
1141
1141
1165
1158
2.861e+39
1.0
3.141e+39
1.1
6.002e+39
2.0
53
B
1170
1170
1170
1175
4.287e+39
1.4
4.663e+39
1.6
8.950e+39
3.0
54
A
1175
1175
1208
1184
1.038e+40
3.5
1.103e+40
3.7
2.142e+40
7.2
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.