-    THENARDITE     -    Na2SO4

Theoretical atomic positions and lattice parameters at experimental volum from AMCSD 

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:  70  Fddd 
Lattice parameters (Å):  9.8290  12.3020  5.8680 
Angles (°):  90  90  90 

Symmetry (theoretical): 

Space group:  70  Fddd 
Lattice parameters (Å):  6.7781  5.7452  7.8487 
Angles (°):  57.34  45.52  77.12 

Cell contents: 

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

Atomic positions (theoretical):

Na:  0.8129  0.4371  0.4371 
S:  0.1250  0.1250  0.1250 
O:  0.8228  0.1371  0.2904 
Na:  0.4371  0.8129  0.8129 
O:  0.1371  0.8228  0.2497 
O:  0.2904  0.2497  0.8228 
O:  0.2497  0.2904  0.1371 
Na:  0.1871  0.5629  0.5629 
S:  0.8750  0.8750  0.8750 
O:  0.1772  0.8629  0.7096 
Na:  0.5629  0.1871  0.1871 
O:  0.8629  0.1772  0.7503 
O:  0.7096  0.7503  0.1772 
O:  0.7503  0.7096  0.8629 
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
Au
82
82
82
82
5
Ag
88
88
88
88
6.834e+37
0.0
9.396e+37
0.1
1.623e+38
0.1
6
Ag
90
90
90
90
5.562e+38
0.4
7.648e+38
0.6
1.321e+39
1.0
7
Ag
99
99
99
99
3.082e+36
0.0
4.238e+36
0.0
7.321e+36
0.0
8
Ag
116
116
116
116
4.311e+38
0.3
5.928e+38
0.4
1.024e+39
0.7
9
Au
130
130
130
136
10
Ag
136
136
136
136
3.271e+36
0.0
4.497e+36
0.0
7.768e+36
0.0
11
Ag
136
136
136
137
2.197e+37
0.0
3.021e+37
0.0
5.218e+37
0.0
12
Ag
137
137
137
140
2.074e+38
0.1
2.851e+38
0.2
4.925e+38
0.4
13
Au
140
147
140
147
14
Ag
147
147
147
151
1.550e+39
1.1
1.985e+38
0.1
1.748e+39
1.3
15
Au
151
155
151
155
16
Ag
155
155
155
155
2.019e+38
0.1
2.776e+38
0.2
4.794e+38
0.3
17
Au
155
156
155
156
18
Au
156
178
156
178
19
Au
178
187
186
187
20
Ag
187
213
187
188
21
Au
213
224
213
224
22
Ag
224
235
224
235
2.903e+37
0.0
3.991e+37
0.0
6.894e+37
0.0
23
Ag
235
240
235
240
1.280e+38
0.1
1.760e+38
0.1
3.040e+38
0.2
24
Au
240
244
293
255
25
Ag
423
423
423
423
4.874e+39
3.5
3.656e+39
2.6
8.530e+39
6.2
26
Au
433
433
433
433
27
Ag
448
448
448
448
4.891e+39
3.5
3.220e+39
2.3
8.111e+39
5.9
28
Au
470
470
470
470
29
Au
582
582
590
582
30
Au
590
590
594
594
31
Ag
594
594
596
599
3.172e+39
2.3
4.362e+39
3.2
7.534e+39
5.4
32
Ag
601
601
601
601
3.917e+39
2.8
5.386e+39
3.9
9.303e+39
6.7
33
Au
613
625
613
613
34
Ag
625
626
625
625
3.083e+39
2.2
4.238e+39
3.1
7.321e+39
5.3
35
Au
958
958
958
958
36
Ag
960
960
960
960
1.382e+41
100.0
6.038e+37
0.0
1.383e+41
100.0
37
Ag
1074
1074
1074
1074
7.360e+39
5.3
1.012e+40
7.3
1.748e+40
12.6
38
Au
1075
1075
1095
1075
39
Au
1095
1104
1104
1095
40
Au
1104
1110
1110
1110
41
Ag
1110
1129
1129
1129
5.122e+39
3.7
7.042e+39
5.1
1.216e+40
8.8
42
Ag
1129
1178
1159
1177
8.119e+39
5.9
1.116e+40
8.1
1.928e+40
13.9
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.