-    CESIUM CARBONATE     -    Cs2CO3

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:  12  C2/m 
Lattice parameters (Å):  4.7123  2.7713  3.1989 
Angles (°):  90  101.32  90 

Symmetry (theoretical): 

Space group:  12  C2/m 
Lattice parameters (Å):  5.7844  5.7844  7.0153 
Angles (°):  76.31  103.68  116.52 

Cell contents: 

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

Atomic positions (theoretical):

Cs:  0.0000  0.0000  0.0000 
Cs:  0.0000  0.0000  0.5000 
Cs:  0.6669  0.3331  0.7233 
C:  0.6638  0.3362  0.2531 
O:  0.4360  0.2021  0.3034 
O:  0.7576  0.2424  0.1578 
Cs:  0.3331  0.6669  0.2767 
C:  0.3362  0.6638  0.7469 
O:  0.2021  0.4360  0.6966 
O:  0.2424  0.7576  0.8422 
O:  0.5640  0.7979  0.6966 
O:  0.7979  0.5640  0.3034 
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
Bu
39
39
50
39
5
Bg
57
57
57
57
4.775e+38
1.5
6.565e+38
2.1
1.134e+39
3.6
6
Bu
64
64
69
64
7
Au
69
69
70
70
8
Ag
75
75
75
75
7.698e+38
2.4
6.840e+38
2.2
1.454e+39
4.6
9
Ag
85
85
85
85
2.220e+38
0.7
5.983e+37
0.2
2.819e+38
0.9
10
Au
88
89
88
88
11
Au
95
95
95
96
12
Au
121
121
121
122
13
Bg
156
156
156
156
1.605e+39
5.1
2.632e+39
8.3
4.236e+39
13.4
14
Bu
174
174
190
174
15
Bu
213
213
215
213
16
Au
223
227
223
233
17
Bg
233
233
233
238
9.065e+39
28.6
9.797e+39
30.9
1.886e+40
59.5
18
Ag
238
238
238
239
4.606e+39
14.5
3.823e+39
12.1
8.428e+39
26.6
19
Ag
246
246
246
246
7.331e+38
2.3
5.009e+38
1.6
1.234e+39
3.9
20
Au
255
268
255
268
21
Bg
268
279
268
270
1.686e+38
0.5
2.844e+38
0.9
4.530e+38
1.4
22
Bu
279
284
284
279
23
Ag
284
286
289
284
6.983e+39
22.0
6.181e+39
19.5
1.316e+40
41.5
24
Au
289
299
302
305
25
Bg
688
688
688
688
8.194e+38
2.6
1.374e+39
4.3
2.193e+39
6.9
26
Bu
690
690
690
690
27
Ag
716
716
716
716
28
Au
716
717
716
716
8.987e+38
2.8
5.544e+38
1.7
1.453e+39
4.6
29
Au
861
862
861
865
30
Ag
865
865
865
865
1.426e+38
0.4
1.097e+38
0.3
2.523e+38
0.8
31
Ag
1095
1095
1095
1095
32
Au
1095
1095
1095
1095
3.001e+40
94.7
1.680e+39
5.3
3.169e+40
100.0
33
Au
1421
1423
1421
1423
34
Bu
1423
1435
1435
1435
35
Bg
1435
1445
1445
1445
2.370e+39
7.5
3.764e+39
11.9
6.134e+39
19.4
36
Ag
1445
1493
1513
1454
2.649e+39
8.4
2.084e+39
6.6
4.733e+39
14.9
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.