-    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):  6.3284  5.2860  6.6383 
Angles (°):  90.00  100.25  90.00 

Cell contents: 

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

Atomic positions (theoretical):

S:  0.2055  0.7613  0.2615 
S:  0.5638  0.7542  0.3624 
Na:  0.6415  0.7603  0.9357 
Na:  0.8839  0.2629  0.2798 
O:  0.6028  0.9761  0.2349 
O:  0.6062  0.5201  0.2490 
O:  0.1606  0.0323  0.2504 
O:  0.1799  0.6432  0.0590 
O:  0.0843  0.6254  0.3955 
S:  0.7945  0.2613  0.7385 
S:  0.4362  0.2542  0.6376 
Na:  0.3585  0.2603  0.0643 
Na:  0.1161  0.7629  0.7202 
O:  0.3972  0.4761  0.7651 
O:  0.3938  0.0201  0.7510 
O:  0.8394  0.5323  0.7496 
O:  0.8201  0.1432  0.9410 
O:  0.9157  0.1254  0.6045 
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 mode number 1 with char 2.0
0
0
0
0
2
Ac mode number 2 with char 2.0
0
0
0
0
3
Ac mode number 3 with char 2.0
0
0
0
0
4
A
60
60
61
60
4.447e+39
2.3
5.291e+39
2.7
9.739e+39
5.0
5
B
69
71
69
69
6.527e+39
3.3
1.006e+40
5.2
1.658e+40
8.5
6
B
74
75
74
75
1.607e+38
0.1
2.506e+38
0.1
4.113e+38
0.2
7
A
75
83
77
77
2.820e+40
14.5
1.062e+40
5.4
3.882e+40
19.9
8
B
96
98
96
101
4.696e+39
2.4
5.947e+39
3.0
1.064e+40
5.5
9
A
108
108
108
108
3.777e+40
19.4
1.220e+40
6.3
4.996e+40
25.6
10
A
114
114
114
114
7.088e+39
3.6
4.579e+39
2.3
1.167e+40
6.0
11
B
121
124
121
121
2.894e+39
1.5
3.145e+39
1.6
6.039e+39
3.1
12
A
132
132
133
132
1.702e+40
8.7
1.006e+40
5.2
2.708e+40
13.9
13
B
144
146
144
144
1.998e+39
1.0
3.193e+39
1.6
5.191e+39
2.7
14
A
168
168
170
168
2.040e+40
10.5
4.736e+39
2.4
2.514e+40
12.9
15
A
179
179
180
179
4.094e+40
21.0
1.795e+40
9.2
5.889e+40
30.2
16
B
180
180
181
184
1.070e+38
0.1
1.137e+38
0.1
2.208e+38
0.1
17
A
190
190
192
190
1.225e+39
0.6
6.626e+38
0.3
1.887e+39
1.0
18
B
199
202
199
200
1.774e+37
0.0
2.439e+37
0.0
4.213e+37
0.0
19
A
206
206
207
206
2.843e+40
14.6
1.019e+40
5.2
3.862e+40
19.8
20
B
207
213
210
207
2.497e+39
1.3
2.685e+39
1.4
5.182e+39
2.7
21
A
213
213
214
213
7.589e+40
38.9
2.436e+40
12.5
1.003e+41
51.4
22
B
216
226
216
216
3.367e+39
1.7
4.525e+39
2.3
7.891e+39
4.0
23
A
227
227
234
227
6.359e+40
32.6
2.097e+40
10.7
8.456e+40
43.3
24
B
238
241
238
256
3.071e+39
1.6
3.264e+39
1.7
6.336e+39
3.2
25
A
256
256
256
256
7.346e+37
0.0
1.233e+38
0.1
1.968e+38
0.1
26
B
256
257
258
271
6.447e+39
3.3
4.162e+39
2.1
1.061e+40
5.4
27
A
272
272
277
272
8.053e+39
4.1
6.296e+39
3.2
1.435e+40
7.4
28
B
277
277
285
283
1.522e+39
0.8
1.687e+39
0.9
3.209e+39
1.6
29
B
288
291
288
291
1.036e+39
0.5
1.424e+39
0.7
2.460e+39
1.3
30
A
297
297
304
297
1.547e+41
79.3
4.050e+40
20.7
1.952e+41
100.0
31
A
332
332
334
332
1.663e+39
0.9
1.230e+39
0.6
2.893e+39
1.5
32
B
337
337
337
337
1.177e+40
6.0
1.311e+40
6.7
2.487e+40
12.7
33
A
339
339
340
339
4.165e+40
21.3
1.366e+40
7.0
5.532e+40
28.3
34
B
343
351
343
343
1.234e+40
6.3
1.331e+40
6.8
2.565e+40
13.1
35
A
424
424
424
424
9.543e+40
48.9
4.456e+40
22.8
1.400e+41
71.7
36
B
437
460
437
442
2.670e+38
0.1
4.436e+38
0.2
7.106e+38
0.4
37
B
506
509
506
509
3.941e+39
2.0
6.141e+39
3.1
1.008e+40
5.2
38
A
509
511
509
516
2.562e+39
1.3
1.585e+39
0.8
4.147e+39
2.1
39
A
524
524
528
524
3.937e+39
2.0
3.318e+39
1.7
7.255e+39
3.7
40
B
528
529
528
528
3.888e+38
0.2
6.458e+38
0.3
1.035e+39
0.5
41
A
553
553
553
553
1.755e+40
9.0
7.231e+39
3.7
2.478e+40
12.7
42
B
556
562
556
559
1.561e+39
0.8
2.290e+39
1.2
3.852e+39
2.0
43
B
628
635
628
629
2.777e+38
0.1
3.540e+38
0.2
6.317e+38
0.3
44
A
635
641
636
635
6.395e+40
32.8
4.395e+39
2.3
6.834e+40
35.0
45
A
985
985
985
985
2.866e+39
1.5
2.587e+39
1.3
5.453e+39
2.8
46
B
988
1025
988
988
7.063e+38
0.4
7.516e+38
0.4
1.458e+39
0.7
47
A
1059
1059
1060
1059
9.159e+40
46.9
2.354e+39
1.2
9.395e+40
48.1
48
B
1060
1060
1065
1068
1.029e+39
0.5
1.668e+39
0.9
2.698e+39
1.4
49
A
1071
1071
1074
1071
1.842e+41
94.4
3.833e+39
2.0
1.880e+41
96.4
50
B
1074
1074
1091
1074
1.616e+40
8.3
2.657e+40
13.6
4.273e+40
21.9
51
B
1173
1177
1173
1177
8.576e+39
4.4
1.177e+40
6.0
2.034e+40
10.4
52
A
1177
1183
1190
1195
4.703e+39
2.4
2.802e+39
1.4
7.505e+39
3.8
53
A
1195
1195
1206
1204
1.807e+40
9.3
1.806e+40
9.3
3.613e+40
18.5
54
B
1206
1206
1242
1212
5.035e+39
2.6
5.450e+39
2.8
1.049e+40
5.4
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.