-    GLASERITE     -    K3Na(SO4)2

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:  164  P-3m1 
Lattice parameters (Å):  5.6801  5.6801  7.3090 
Angles (°):  90  90  120 

Symmetry (theoretical): 

Space group:  164  P-3m1 
Lattice parameters (Å):  5.6953  5.6953  7.2699 
Angles (°):  90  90  120 

Cell contents: 

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

Atomic positions (theoretical):

K:  0.0000  0.0000  0.0000 
Na:  0.0000  0.0000  0.5000 
K:  0.6667  0.3333  0.6805 
S:  0.6667  0.3333  0.2305 
O:  0.6667  0.3333  0.0296 
O:  0.8081  0.1919  0.3025 
O:  0.3837  0.1919  0.3025 
O:  0.8081  0.6163  0.3025 
K:  0.3333  0.6667  0.3195 
S:  0.3333  0.6667  0.7695 
O:  0.3333  0.6667  0.9704 
O:  0.1919  0.8081  0.6975 
O:  0.6163  0.8081  0.6975 
O:  0.1919  0.3837  0.6975 
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
Eu
-46
-46
-46
-46
2
Eu
-46
-33
-33
-46
3
Eg
-33
-33
-33
-33
4
Eg
-33
-33
-33
-33
5
Ac
0
0
0
0
6
Ac
0
0
0
0
7
Ac
0
0
0
0
8
Eu
49
49
49
49
9
Eu
49
53
53
49
10
A2g
53
70
70
53
11
A2u
76
76
76
79
12
A1u
79
79
79
92
13
Eg
92
92
92
92
2.331e+38
0.2
3.307e+38
0.3
5.639e+38
0.5
14
Eg
92
92
92
93
2.331e+38
0.2
1.903e+38
0.2
4.234e+38
0.4
15
Eu
99
99
99
99
16
Eu
99
105
105
99
17
Eg
105
105
105
105
3.594e+38
0.3
5.865e+38
0.5
9.458e+38
0.8
18
Eg
105
120
120
105
3.594e+38
0.3
4.018e+38
0.3
7.612e+38
0.7
19
A1g
120
134
134
120
7.654e+38
0.7
1.448e+38
0.1
9.101e+38
0.8
20
A2u
135
135
135
137
21
A1g
137
137
137
154
6.173e+38
0.5
9.088e+36
0.0
6.264e+38
0.5
22
Eu
173
173
173
173
23
Eu
173
190
190
173
24
A2u
190
219
219
237
25
Eu
420
420
420
420
26
Eu
420
420
420
420
27
Eg
424
424
424
424
4.855e+39
4.2
6.047e+39
5.2
1.090e+40
9.5
28
Eg
424
424
424
424
4.855e+39
4.2
4.923e+39
4.3
9.777e+39
8.5
29
A2u
585
585
585
588
30
Eu
588
588
588
588
31
Eu
588
591
591
591
32
Eg
591
591
591
591
3.206e+39
2.8
5.094e+39
4.4
8.299e+39
7.2
33
Eg
591
596
596
597
3.206e+39
2.8
3.236e+39
2.8
6.441e+39
5.6
34
A1g
600
600
600
600
3.158e+39
2.7
2.318e+39
2.0
5.475e+39
4.8
35
A2u
954
954
954
957
36
A1g
958
958
958
958
1.152e+41
99.9
8.458e+37
0.1
1.153e+41
100.0
37
Eg
1048
1048
1048
1048
4.928e+39
4.3
5.588e+39
4.8
1.052e+40
9.1
38
Eg
1048
1048
1048
1048
4.928e+39
4.3
7.424e+39
6.4
1.235e+40
10.7
39
Eu
1062
1062
1062
1062
40
Eu
1062
1139
1139
1062
41
A2u
1156
1156
1156
1185
42
A1g
1185
1185
1185
1225
9.695e+39
8.4
5.255e+39
4.6
1.495e+40
13.0
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.