-    SODIUM SULFATE     -    Na2SO4

Theoretical atomic positions and lattice parameters at experimental volum from ICSD database; code 76002 

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:  63  Cmcm 
Lattice parameters (Å):  5.6000  8.9500  6.9900 
Angles (°):  90.0  90.0  90.0 

Symmetry (theoretical): 

Space group:  63  Cmcm 
Lattice parameters (Å):  5.2978  5.2978  6.8947 
Angles (°):  90  90  64.85 

Cell contents: 

Number of atoms:  14 
Number of atom types:  3 
Chemical composition:  0 

Atomic positions (theoretical):

Na:  0.1822  0.1822  0.2500 
Na:  0.5000  0.5000  0.0000 
S:  0.8478  0.8478  0.2500 
O:  0.7331  0.1577  0.2500 
O:  0.2473  0.2473  0.5759 
Na:  0.8178  0.8178  0.7500 
Na:  0.5000  0.5000  0.5000 
S:  0.1522  0.1522  0.7500 
O:  0.2669  0.8423  0.7500 
O:  0.7527  0.7527  0.0759 
O:  0.1577  0.7331  0.2500 
O:  0.2473  0.2473  0.9241 
O:  0.8423  0.2669  0.7500 
O:  0.7527  0.7527  0.4241 
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
0
0
0
0
2
Ac
0
0
0
0
3
Ac
0
0
0
0
4
B3u
56
65
56
56
5
B3g
65
67
65
65
2.872e+37
0.0
3.948e+37
0.0
6.820e+37
0.1
6
B1g
67
82
67
67
5.732e+38
0.4
7.881e+38
0.6
1.361e+39
1.0
7
B3u
101
102
101
101
8
B1g
102
114
102
102
1.167e+39
0.9
1.605e+39
1.2
2.773e+39
2.1
9
Au
114
122
114
114
10
Ag
122
125
122
122
1.915e+38
0.1
1.435e+38
0.1
3.350e+38
0.3
11
B1u
125
125
125
126
12
Au
135
135
135
135
13
B1g
141
141
141
141
3.288e+37
0.0
4.521e+37
0.0
7.809e+37
0.1
14
B2g
153
153
153
153
2.413e+38
0.2
3.317e+38
0.2
5.730e+38
0.4
15
Ag
157
157
157
157
7.316e+38
0.5
3.942e+38
0.3
1.126e+39
0.8
16
B1u
162
162
162
162
17
B3u
162
163
162
163
18
B2u
163
164
164
164
19
B3g
164
205
191
174
20
B1u
205
207
205
207
21
B2u
207
214
209
212
22
B1u
214
223
214
223
23
B2u
223
227
227
227
24
B3g
227
244
277
264
8.309e+37
0.1
1.142e+38
0.1
1.973e+38
0.1
25
Au
425
425
425
425
26
B2g
434
434
434
434
6.181e+39
4.6
8.499e+39
6.4
1.468e+40
11.0
27
Ag
447
447
447
447
4.183e+39
3.1
3.057e+39
2.3
7.240e+39
5.4
28
B2u
457
457
457
457
29
B3u
582
586
582
582
30
B1g
586
590
586
586
4.956e+39
3.7
6.814e+39
5.1
1.177e+40
8.8
31
B1u
595
595
595
607
32
B2u
607
607
611
611
33
B3g
611
611
612
611
3.236e+39
2.4
4.450e+39
3.3
7.686e+39
5.8
34
Ag
612
612
621
612
3.428e+39
2.6
2.542e+39
1.9
5.971e+39
4.5
35
B2u
960
960
961
960
36
Ag
961
961
963
961
1.333e+41
99.8
2.553e+38
0.2
1.335e+41
100.0
37
B1g
1044
1044
1044
1044
5.814e+39
4.4
7.995e+39
6.0
1.381e+40
10.3
38
B3u
1066
1105
1066
1066
39
Ag
1105
1113
1105
1105
9.459e+39
7.1
3.943e+39
3.0
1.340e+40
10.0
40
B1u
1113
1113
1113
1113
41
B2u
1113
1149
1175
1175
42
B3g
1175
1175
1191
1197
7.092e+39
5.3
9.751e+39
7.3
1.684e+40
12.6
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: 
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Raw
Options for intensity.