-    Na2S2O3     -    Na2S2O3

Theoretical atomic positions and lattice parameters at experimental volum from ICSD database; code 15476 

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:  14  P1_21/a_1 
Lattice parameters (Å):  6.5000  8.1200  8.5200 
Angles (°):  90.0  95.07  90.0 

Symmetry (theoretical): 

Space group:  14  P1_21/a_1 
Lattice parameters (Å):  6.5109  8.1064  8.5410 
Angles (°):  90.00  96.46  90.0 

Cell contents: 

Number of atoms:  28 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

S:  0.2870  0.9520  0.2666 
S:  0.5161  0.1017  0.2169 
O:  0.1684  0.0361  0.3805 
O:  0.3679  0.7945  0.3348 
O:  0.1568  0.9169  0.1167 
Na:  0.2990  0.6202  0.0871 
Na:  0.3889  0.2991  0.4638 
S:  0.2130  0.4520  0.7334 
S:  0.9839  0.6017  0.7831 
O:  0.3316  0.5361  0.6195 
O:  0.1321  0.2945  0.6652 
O:  0.3432  0.4169  0.8833 
Na:  0.2010  0.1202  0.9129 
Na:  0.1111  0.7991  0.5362 
S:  0.7130  0.0480  0.7334 
S:  0.4839  0.8983  0.7831 
O:  0.8316  0.9639  0.6195 
O:  0.6321  0.2055  0.6652 
O:  0.8432  0.0831  0.8833 
Na:  0.7010  0.3798  0.9129 
Na:  0.6111  0.7009  0.5362 
S:  0.7870  0.5480  0.2666 
S:  0.0161  0.3983  0.2169 
O:  0.6684  0.4639  0.3805 
O:  0.8679  0.7055  0.3348 
O:  0.6568  0.5831  0.1167 
Na:  0.7990  0.8798  0.0871 
Na:  0.8889  0.2009  0.4638 
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
0
0
0
0
2
0
0
0
0
3
0
0
0
0
4
49
49
49
49
2.126e+39
1.2
2.910e+38
0.2
2.417e+39
1.3
5
49
49
49
49
3.570e+39
1.9
5.073e+39
2.8
8.643e+39
4.7
6
57
57
57
57
7
65
65
65
65
8
65
69
70
66
9
73
73
73
73
3.982e+39
2.2
5.799e+39
3.2
9.781e+39
5.3
10
76
76
76
76
8.811e+38
0.5
1.551e+38
0.1
1.036e+39
0.6
11
78
80
78
79
12
80
82
80
80
4.107e+39
2.2
1.881e+39
1.0
5.988e+39
3.3
13
82
84
82
82
4.086e+39
2.2
4.926e+39
2.7
9.012e+39
4.9
14
87
87
87
87
1.094e+40
6.0
1.220e+40
6.7
2.314e+40
12.6
15
89
90
89
90
16
90
90
91
93
17
94
95
94
97
18
97
97
97
98
1.669e+38
0.1
2.815e+38
0.2
4.484e+38
0.2
19
98
98
99
99
20
99
99
99
100
3.347e+39
1.8
9.674e+38
0.5
4.314e+39
2.4
21
108
108
108
108
2.689e+39
1.5
3.287e+39
1.8
5.976e+39
3.3
22
111
111
111
111
1.873e+39
1.0
4.134e+38
0.2
2.287e+39
1.2
23
115
115
116
115
24
117
117
117
117
5.681e+38
0.3
8.640e+38
0.5
1.432e+39
0.8
25
120
120
120
120
26
120
120
130
120
2.893e+39
1.6
2.049e+39
1.1
4.942e+39
2.7
27
130
133
130
131
28
133
133
133
133
5.931e+39
3.2
4.547e+39
2.5
1.048e+40
5.7
29
134
137
134
138
30
138
138
138
138
7.349e+37
0.0
7.868e+37
0.0
1.522e+38
0.1
31
140
140
143
140
32
143
143
143
143
8.977e+38
0.5
1.107e+39
0.6
2.004e+39
1.1
33
144
144
145
144
34
145
145
153
145
1.031e+39
0.6
1.096e+39
0.6
2.127e+39
1.2
35
155
156
155
155
36
156
157
156
156
9.772e+38
0.5
8.479e+38
0.5
1.825e+39
1.0
37
159
161
159
165
38
165
165
165
165
4.262e+38
0.2
2.547e+38
0.1
6.809e+38
0.4
39
165
165
166
166
1.567e+36
0.0
2.155e+36
0.0
3.722e+36
0.0
40
166
166
166
166
1.041e+38
0.1
1.615e+38
0.1
2.656e+38
0.1
41
166
166
168
170
1.762e+39
1.0
1.937e+39
1.1
3.698e+39
2.0
42
170
178
170
178
43
178
181
180
181
44
181
198
181
189
2.160e+39
1.2
3.013e+39
1.6
5.173e+39
2.8
45
198
200
198
198
3.576e+39
2.0
1.458e+39
0.8
5.035e+39
2.7
46
200
211
218
200
47
218
218
226
218
2.482e+38
0.1
3.413e+38
0.2
5.895e+38
0.3
48
226
232
233
257
49
311
311
311
311
50
311
311
311
311
9.230e+39
5.0
6.047e+39
3.3
1.528e+40
8.3
51
320
320
320
320
2.040e+39
1.1
3.091e+39
1.7
5.131e+39
2.8
52
323
323
323
323
53
343
343
343
343
5.640e+39
3.1
5.690e+39
3.1
1.133e+40
6.2
54
346
346
346
346
55
346
347
346
346
56
347
347
347
347
2.404e+39
1.3
2.717e+39
1.5
5.121e+39
2.8
57
434
434
434
434
1.731e+41
94.5
1.000e+40
5.5
1.831e+41
100.0
58
436
436
436
436
59
437
437
437
437
3.762e+40
20.5
5.605e+40
30.6
9.367e+40
51.2
60
438
438
439
438
61
509
510
509
509
62
510
512
510
510
5.995e+39
3.3
6.778e+38
0.4
6.673e+39
3.6
63
513
513
514
513
64
514
514
514
514
3.841e+39
2.1
4.085e+39
2.2
7.926e+39
4.3
65
534
534
535
534
66
536
536
536
536
1.513e+39
0.8
2.423e+39
1.3
3.936e+39
2.1
67
538
538
538
538
3.146e+39
1.7
2.554e+39
1.4
5.700e+39
3.1
68
538
538
538
542
69
641
641
642
641
70
642
642
646
642
9.910e+38
0.5
1.385e+39
0.8
2.376e+39
1.3
71
646
646
652
646
1.184e+41
64.7
7.293e+38
0.4
1.191e+41
65.1
72
652
678
663
655
73
978
978
979
978
74
979
979
981
979
6.624e+40
36.2
3.245e+38
0.2
6.657e+40
36.4
75
981
981
983
981
3.192e+39
1.7
3.841e+39
2.1
7.034e+39
3.8
76
983
1010
990
984
77
1097
1099
1097
1102
78
1102
1102
1103
1110
79
1110
1110
1111
1111
80
1111
1111
1120
1120
9.979e+39
5.4
7.481e+39
4.1
1.746e+40
9.5
81
1120
1120
1133
1130
6.561e+39
3.6
7.040e+39
3.8
1.360e+40
7.4
82
1133
1137
1137
1137
83
1137
1137
1137
1137
1.860e+40
10.2
2.155e+40
11.8
4.015e+40
21.9
84
1137
1145
1144
1147
3.310e+39
1.8
5.143e+39
2.8
8.453e+39
4.6
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.