-    SODIUM TETRATHIONATE DIHYDRATE     -    Na2S4O6(H2O)2

Theoretical atomic positions and lattice parameters at experimental volum from ICSD database; code 40833 

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:  C2 
Lattice parameters (Å):  14.4726  6.3716  5.4402 
Angles (°):  90.0  105.53  90.0 

Symmetry (theoretical): 

Space group:  C2 
Lattice parameters (Å):  8.2145  8.2145  5.2354 
Angles (°):  acellexp  14.4726 

Cell contents: 

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

Atomic positions (theoretical):

Na:  0.8564  0.3204  0.0136 
S:  0.9001  0.6310  0.4251 
S:  0.0120  0.9621  0.3387 
O:  0.6463  0.4494  0.4040 
O:  0.9993  0.6394  0.2173 
O:  0.0021  0.6293  0.6867 
O:  0.5087  0.2382  0.9233 
H:  0.5377  0.3282  0.7522 
H:  0.5352  0.3230  0.0588 
Na:  0.3204  0.8564  0.9864 
S:  0.6310  0.9001  0.5749 
S:  0.9621  0.0120  0.6613 
O:  0.4494  0.6463  0.5960 
O:  0.6394  0.9993  0.7827 
O:  0.6293  0.0021  0.3133 
O:  0.2382  0.5087  0.0767 
H:  0.3282  0.5377  0.2478 
H:  0.3230  0.5352  0.9412 
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
58
58
58
58
5.134e+39
3.7
5.758e+39
4.1
1.089e+40
7.8
5
A
68
68
68
68
5.277e+39
3.8
3.452e+39
2.5
8.729e+39
6.3
6
B
88
88
88
89
1.036e+39
0.7
1.141e+39
0.8
2.177e+39
1.6
7
A
90
90
90
90
2.371e+40
17.0
1.395e+40
10.0
3.766e+40
27.1
8
B
96
96
96
96
2.539e+39
1.8
3.491e+39
2.5
6.030e+39
4.3
9
A
98
98
98
98
1.835e+40
13.2
1.719e+40
12.4
3.554e+40
25.5
10
B
105
106
105
107
1.136e+40
8.2
1.752e+40
12.6
2.888e+40
20.8
11
A
107
107
107
113
1.672e+40
12.0
1.448e+40
10.4
3.121e+40
22.4
12
A
126
126
127
126
3.646e+39
2.6
5.904e+38
0.4
4.236e+39
3.0
13
B
127
130
127
129
6.934e+39
5.0
1.056e+40
7.6
1.749e+40
12.6
14
A
130
130
130
130
4.983e+40
35.8
3.161e+40
22.7
8.144e+40
58.5
15
B
141
143
141
141
1.581e+40
11.4
2.659e+40
19.1
4.240e+40
30.5
16
A
160
160
161
160
1.953e+40
14.0
6.714e+39
4.8
2.625e+40
18.9
17
B
179
180
179
187
9.304e+37
0.1
1.550e+38
0.1
2.481e+38
0.2
18
A
187
187
189
188
2.200e+39
1.6
4.947e+38
0.4
2.695e+39
1.9
19
B
189
190
193
197
2.314e+39
1.7
2.836e+39
2.0
5.150e+39
3.7
20
A
197
197
201
205
1.447e+40
10.4
1.622e+39
1.2
1.609e+40
11.6
21
B
221
244
221
224
4.705e+38
0.3
7.712e+38
0.6
1.242e+39
0.9
22
A
248
248
250
248
4.762e+40
34.2
7.101e+39
5.1
5.472e+40
39.3
23
A
260
260
265
260
6.056e+40
43.5
4.099e+39
2.9
6.466e+40
46.5
24
B
275
276
275
276
2.293e+39
1.6
3.419e+39
2.5
5.712e+39
4.1
25
B
293
294
293
294
9.001e+39
6.5
1.482e+40
10.7
2.382e+40
17.1
26
A
294
294
295
295
2.386e+40
17.2
6.538e+39
4.7
3.040e+40
21.9
27
B
300
306
300
300
1.294e+39
0.9
1.609e+39
1.2
2.904e+39
2.1
28
B
369
369
369
371
2.736e+40
19.7
2.933e+40
21.1
5.668e+40
40.7
29
A
374
374
375
374
1.318e+41
94.7
2.779e+39
2.0
1.346e+41
96.7
30
B
492
494
492
493
2.077e+39
1.5
3.147e+39
2.3
5.224e+39
3.8
31
A
505
505
509
505
1.999e+40
14.4
1.564e+40
11.2
3.563e+40
25.6
32
A
510
510
513
510
2.295e+40
16.5
1.021e+40
7.3
3.317e+40
23.8
33
B
513
514
513
519
5.075e+39
3.6
8.145e+39
5.9
1.322e+40
9.5
34
A
528
528
528
528
8.539e+40
61.4
2.818e+40
20.3
1.136e+41
81.6
35
B
553
553
553
553
4.056e+37
0.0
4.957e+37
0.0
9.013e+37
0.1
36
A
553
553
555
558
4.860e+39
3.5
8.079e+38
0.6
5.667e+39
4.1
37
B
562
570
562
586
6.076e+38
0.4
1.025e+39
0.7
1.633e+39
1.2
38
A
595
595
637
595
5.559e+40
40.0
2.929e+39
2.1
5.851e+40
42.1
39
B
637
663
638
639
2.621e+39
1.9
3.436e+39
2.5
6.057e+39
4.4
40
A
676
676
695
676
6.858e+39
4.9
3.886e+39
2.8
1.074e+40
7.7
41
B
699
702
699
699
1.457e+39
1.0
1.917e+39
1.4
3.374e+39
2.4
42
A
702
702
706
702
1.851e+39
1.3
9.586e+38
0.7
2.810e+39
2.0
43
B
1009
1027
1009
1009
4.074e+38
0.3
5.691e+38
0.4
9.765e+38
0.7
44
A
1036
1036
1045
1036
1.376e+41
98.9
1.537e+39
1.1
1.391e+41
100.0
45
B
1194
1205
1194
1194
2.495e+38
0.2
3.012e+38
0.2
5.507e+38
0.4
46
A
1205
1207
1211
1205
1.621e+40
11.7
1.313e+40
9.4
2.935e+40
21.1
47
A
1212
1212
1223
1212
1.099e+40
7.9
1.316e+40
9.5
2.414e+40
17.4
48
B
1223
1224
1231
1254
1.804e+38
0.1
2.247e+38
0.2
4.052e+38
0.3
49
B
1539
1540
1539
1540
2.947e+38
0.2
3.954e+38
0.3
6.900e+38
0.5
50
A
1543
1543
1544
1543
2.777e+39
2.0
2.871e+38
0.2
3.064e+39
2.2
51
B
3387
3388
3387
3388
7.281e+38
0.5
9.864e+38
0.7
1.714e+39
1.2
52
A
3388
3388
3397
3389
9.766e+40
70.2
4.969e+39
3.6
1.026e+41
73.8
53
A
3451
3451
3452
3451
1.187e+40
8.5
6.634e+39
4.8
1.850e+40
13.3
54
B
3452
3454
3452
3476
1.634e+40
11.7
2.493e+40
17.9
4.127e+40
29.7
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.