-    ZABUYELITE     -    Li2CO3

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 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 (°):  90.0  114.8  90.0 

Symmetry (theoretical): 

Space group:  15  C2/c 
Lattice parameters (Å):  4.7971  4.7971  5.8720 
Angles (°):  67.8  112.2  118.8 

Cell contents: 

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

Atomic positions (theoretical):

Li:  0.6355  0.2471  0.8276 
C:  0.0704  0.0704  0.2500 
O:  0.3289  0.3289  0.2500 
O:  0.0853  0.7907  0.3083 
Li:  0.2471  0.6355  0.6724 
O:  0.7907  0.0853  0.1917 
Li:  0.3645  0.7529  0.1724 
C:  0.9296  0.9296  0.7500 
O:  0.6711  0.6711  0.7500 
O:  0.9147  0.2093  0.6917 
Li:  0.7529  0.3645  0.3276 
O:  0.2093  0.9147  0.8083 
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
Bg
100
100
100
100
1.796e+40
19.8
2.818e+40
31.0
4.614e+40
50.8
5
Ag
134
134
134
134
3.034e+39
3.3
3.233e+39
3.6
6.266e+39
6.9
6
Bu
135
135
135
162
7
Bg
169
169
169
169
7.135e+39
7.9
1.106e+40
12.2
1.819e+40
20.0
8
Ag
204
204
204
204
1.190e+40
13.1
1.449e+40
16.0
2.639e+40
29.1
9
Bg
236
236
236
236
2.641e+38
0.3
4.302e+38
0.5
6.943e+38
0.8
10
Bu
283
285
283
285
11
Au
285
285
286
286
12
Bg
303
303
303
303
2.866e+39
3.2
4.482e+39
4.9
7.348e+39
8.1
13
Ag
343
343
343
343
4.706e+39
5.2
9.979e+38
1.1
5.704e+39
6.3
14
Bu
369
369
369
408
15
Au
408
408
411
411
16
Bg
411
411
413
463
1.300e+39
1.4
1.412e+39
1.6
2.712e+39
3.0
17
Bu
463
477
463
477
18
Ag
477
478
477
488
1.502e+39
1.7
9.970e+38
1.1
2.499e+39
2.8
19
Au
488
488
498
495
20
Bg
498
498
501
498
5.159e+38
0.6
6.782e+38
0.7
1.194e+39
1.3
21
Au
524
524
535
524
22
Bu
535
541
541
541
23
Ag
541
552
552
551
2.194e+38
0.2
1.192e+38
0.1
3.386e+38
0.4
24
Bg
552
636
618
552
1.118e+39
1.2
1.270e+39
1.4
2.388e+39
2.6
25
Ag
716
716
716
716
1.290e+39
1.4
6.344e+38
0.7
1.924e+39
2.1
26
Ag
716
716
716
716
1.677e+39
1.8
8.248e+38
0.9
2.502e+39
2.8
27
Bu
744
747
744
744
28
Bg
750
750
750
750
3.854e+39
4.2
4.455e+39
4.9
8.309e+39
9.2
29
Bu
831
835
831
858
30
Bg
871
871
871
871
1.994e+38
0.2
3.130e+38
0.3
5.124e+38
0.6
31
Au
1098
1098
1099
1098
32
Ag
1102
1102
1102
1102
8.756e+40
96.5
3.203e+39
3.5
9.077e+40
100.0
33
Bg
1425
1425
1425
1425
6.932e+38
0.8
8.587e+38
0.9
1.552e+39
1.7
34
Bu
1432
1486
1432
1444
35
Ag
1486
1500
1486
1486
4.195e+39
4.6
2.273e+39
2.5
6.468e+39
7.1
36
Au
1500
1566
1636
1500
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.