-    ZABUYELITE     -    Li2CO3

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:  15  C2/c 
Lattice parameters (Å):  8.3588  4.9737  6.1938 
Angles (°):  90  114.789  90 

Symmetry (theoretical): 

Space group:  15  C2/c 
Lattice parameters (Å):  4.8048  4.8048  6.2617 
Angles (°):  69.86  101.13  118.00 

Cell contents: 

Number of atoms:  12 
Number of atom types:  3 
Chemical composition:  0 

Atomic positions (theoretical):

Li:  0.6471  0.2509  0.8401 
C:  0.0648  0.0648  0.2500 
O:  0.3207  0.3207  0.2500 
O:  0.0818  0.7867  0.3161 
Li:  0.2509  0.6471  0.6599 
O:  0.7867  0.0818  0.1839 
Li:  0.3529  0.7491  0.1599 
C:  0.9352  0.9352  0.7500 
O:  0.6793  0.6793  0.7500 
O:  0.9182  0.2133  0.6839 
Li:  0.7491  0.3529  0.3401 
O:  0.2133  0.9182  0.8161 
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
Bg
94
94
94
94
1.005e+40
12.1
1.609e+40
19.4
2.614e+40
31.5
5
Ag
131
131
131
131
1.585e+39
1.9
1.472e+39
1.8
3.057e+39
3.7
6
Bu
149
151
149
162
7
Bg
162
162
162
162
1.012e+40
12.2
1.592e+40
19.2
2.605e+40
31.4
8
Ag
201
201
201
201
7.729e+39
9.3
9.410e+39
11.3
1.714e+40
20.6
9
Bg
214
214
214
214
1.934e+37
0.0
2.056e+37
0.0
3.990e+37
0.0
10
Bg
253
253
253
253
3.583e+39
4.3
5.770e+39
6.9
9.353e+39
11.3
11
Bu
254
256
254
257
12
Au
259
259
260
259
13
Ag
298
298
298
298
1.307e+39
1.6
7.024e+38
0.8
2.009e+39
2.4
14
Bu
322
323
322
375
15
Bg
375
375
375
388
1.567e+39
1.9
1.710e+39
2.1
3.277e+39
3.9
16
Au
388
388
396
399
17
Bu
401
410
401
410
18
Ag
410
415
410
415
1.354e+39
1.6
6.511e+38
0.8
2.005e+39
2.4
19
Au
415
415
415
415
20
Bg
415
427
432
445
5.219e+38
0.6
6.508e+38
0.8
1.173e+39
1.4
21
Au
470
470
480
470
22
Bu
480
488
488
488
23
Ag
488
508
508
508
2.116e+38
0.3
1.474e+38
0.2
3.590e+38
0.4
24
Bg
508
585
567
513
6.522e+38
0.8
7.271e+38
0.9
1.379e+39
1.7
25
Au
694
694
694
694
26
Ag
695
695
695
695
2.500e+39
3.0
1.343e+39
1.6
3.843e+39
4.6
27
Bu
729
731
729
729
28
Bg
734
734
734
734
3.355e+39
4.0
3.875e+39
4.7
7.229e+39
8.7
29
Bu
844
846
844
861
30
Bg
873
873
873
873
5.297e+37
0.1
8.937e+37
0.1
1.423e+38
0.2
31
Au
1079
1079
1080
1079
32
Ag
1082
1082
1082
1082
7.906e+40
95.2
3.985e+39
4.8
8.305e+40
100.0
33
Bg
1398
1398
1398
1398
8.150e+38
1.0
1.002e+39
1.2
1.817e+39
2.2
34
Bu
1400
1459
1400
1420
35
Ag
1459
1473
1459
1459
4.084e+39
4.9
2.413e+39
2.9
6.497e+39
7.8
36
Au
1473
1525
1602
1473
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.