-    SODIUM SULFATE     -    Na2SO4

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 81504 

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:  62  Pbnm 
Lattice parameters (Å):  5.3099  9.4693  7.1436 
Angles (°):  90.0  90.0  90.0 

Symmetry (theoretical): 

Space group:  62  Pbnm 
Lattice parameters (Å):  5.0751  9.2892  6.7865 
Angles (°):  90.0  90.0  90.0 

Cell contents: 

Number of atoms:  28 
Number of atom types:  3 
Chemical composition:  0 

Atomic positions (theoretical):

Na:  0.0000  0.5000  0.0000 
Na:  0.9861  0.1419  0.2500 
S:  0.0084  0.8203  0.2500 
O:  0.0343  0.6614  0.2500 
O:  0.7272  0.8622  0.2500 
O:  0.1373  0.8785  0.0736 
Na:  0.5000  0.0000  0.0000 
Na:  0.4861  0.3581  0.7500 
S:  0.5084  0.6797  0.7500 
O:  0.5343  0.8386  0.7500 
O:  0.2272  0.6378  0.7500 
O:  0.6373  0.6215  0.9264 
Na:  0.0000  0.5000  0.5000 
Na:  0.0139  0.8581  0.7500 
S:  0.9916  0.1797  0.7500 
O:  0.9657  0.3386  0.7500 
O:  0.2728  0.1378  0.7500 
O:  0.8627  0.1215  0.5736 
Na:  0.5000  0.0000  0.5000 
Na:  0.5139  0.6419  0.2500 
S:  0.4916  0.3203  0.2500 
O:  0.4657  0.1614  0.2500 
O:  0.7728  0.3622  0.2500 
O:  0.3627  0.3785  0.4264 
O:  0.8627  0.1215  0.9264 
O:  0.3627  0.3785  0.0736 
O:  0.1373  0.8785  0.4264 
O:  0.6373  0.6215  0.5736 
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
0
0
0
0
2
0
0
0
0
3
0
0
0
0
4
22
22
22
22
4.829e+38
0.3
6.640e+38
0.5
1.147e+39
0.8
5
43
46
43
43
6
46
52
46
46
1.746e+38
0.1
2.401e+38
0.2
4.147e+38
0.3
7
56
56
64
56
8
64
64
78
64
9
81
81
81
81
10
105
105
105
105
2.936e+38
0.2
3.160e+37
0.0
3.252e+38
0.2
11
107
107
107
107
12
111
111
111
111
4.267e+36
0.0
5.867e+36
0.0
1.013e+37
0.0
13
115
115
115
115
14
116
116
116
116
2.294e+38
0.2
9.793e+37
0.1
3.273e+38
0.2
15
121
123
121
121
16
124
124
124
127
17
129
129
129
129
18
140
140
140
140
2.488e+38
0.2
3.421e+38
0.2
5.909e+38
0.4
19
148
148
148
148
20
148
148
153
153
21
153
153
153
154
2.646e+38
0.2
1.885e+38
0.1
4.530e+38
0.3
22
155
156
155
155
23
156
156
156
156
4.576e+37
0.0
6.292e+37
0.0
1.087e+38
0.1
24
156
158
156
156
25
158
165
158
158
7.547e+38
0.5
2.143e+38
0.1
9.690e+38
0.7
26
165
165
165
165
1.572e+38
0.1
1.847e+38
0.1
3.418e+38
0.2
27
165
174
165
165
2.511e+38
0.2
3.767e+38
0.3
6.279e+38
0.4
28
174
174
174
174
29
174
184
186
174
1.006e+37
0.0
1.383e+37
0.0
2.389e+37
0.0
30
186
186
189
186
7.226e+37
0.1
9.936e+37
0.1
1.716e+38
0.1
31
195
195
198
195
32
198
198
203
198
33
203
203
210
203
2.910e+38
0.2
4.001e+38
0.3
6.911e+38
0.5
34
210
210
218
210
35
218
218
218
218
1.218e+37
0.0
1.675e+37
0.0
2.894e+37
0.0
36
219
220
219
219
37
220
226
220
220
4.429e+38
0.3
8.243e+37
0.1
5.253e+38
0.4
38
226
242
226
236
39
243
243
243
243
1.139e+37
0.0
1.565e+37
0.0
2.704e+37
0.0
40
245
245
245
249
41
249
249
249
252
6.845e+37
0.0
9.412e+37
0.1
1.626e+38
0.1
42
252
254
252
254
43
254
255
254
259
44
259
259
266
271
45
280
280
280
285
46
285
285
285
293
47
293
293
296
296
48
296
318
326
296
49
445
445
445
445
50
449
449
449
449
2.234e+37
0.0
1.535e+37
0.0
3.768e+37
0.0
51
449
449
449
449
9.189e+38
0.6
6.313e+38
0.4
1.550e+39
1.1
52
451
451
451
451
3.654e+39
2.5
5.024e+39
3.5
8.679e+39
6.0
53
459
459
459
459
54
459
459
459
459
55
459
459
459
459
3.257e+39
2.3
4.478e+39
3.1
7.735e+39
5.4
56
460
460
460
460
3.740e+39
2.6
6.127e+39
4.3
9.867e+39
6.9
57
598
598
598
598
58
598
601
598
598
5.566e+39
3.9
4.136e+39
2.9
9.702e+39
6.7
59
601
606
606
601
60
606
607
606
606
2.948e+38
0.2
4.053e+38
0.3
7.001e+38
0.5
61
609
609
609
609
2.225e+39
1.5
3.059e+39
2.1
5.283e+39
3.7
62
610
610
610
610
63
610
610
610
613
4.123e+39
2.9
3.038e+39
2.1
7.161e+39
5.0
64
613
613
614
614
65
614
614
618
618
4.342e+38
0.3
5.970e+38
0.4
1.031e+39
0.7
66
618
625
619
625
67
625
625
625
626
68
626
626
626
630
1.605e+39
1.1
2.207e+39
1.5
3.811e+39
2.7
69
985
985
985
985
1.686e+38
0.1
2.318e+38
0.2
4.004e+38
0.3
70
986
986
986
986
71
986
986
986
986
72
986
987
986
986
1.436e+41
99.9
1.622e+38
0.1
1.437e+41
100.0
73
1085
1085
1085
1085
5.819e+39
4.0
4.278e+39
3.0
1.010e+40
7.0
74
1104
1104
1112
1104
75
1112
1114
1114
1112
76
1114
1115
1115
1114
77
1115
1123
1123
1115
8.266e+39
5.8
3.158e+39
2.2
1.142e+40
7.9
78
1123
1130
1127
1123
6.620e+38
0.5
9.103e+38
0.6
1.572e+39
1.1
79
1130
1143
1130
1143
80
1143
1152
1152
1152
81
1152
1164
1164
1164
82
1164
1193
1193
1193
3.800e+39
2.6
5.225e+39
3.6
9.025e+39
6.3
83
1193
1198
1200
1200
2.017e+39
1.4
2.773e+39
1.9
4.789e+39
3.3
84
1200
1200
1203
1219
8.551e+37
0.1
1.176e+38
0.1
2.031e+38
0.1
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.