-    Zn-oxalate     -    Zn(COO)2

 

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:  14  P2_1/c 
Lattice parameters (Å):    angstroms   
Angles (°):  s     

Symmetry (theoretical): 

Space group:  14  P2_1/c 
Lattice parameters (Å):  0.5292  0.5292  0.5292 
Angles (°):  90  114.46  90 

Cell contents: 

Number of atoms:  14 
Number of atom types:  3 
Chemical composition:  0 

Atomic positions (theoretical):

Zn:  0.0000  1.0000  0.0000 
C:  0.0912  0.1203  0.5461 
O:  0.1811  0.2050  0.3816 
O:  0.1371  0.2168  0.7774 
Zn:  0.5000  0.5000  0.5000 
C:  0.4088  0.6203  0.9539 
O:  0.3189  0.7050  0.1184 
O:  0.3629  0.7168  0.7226 
C:  0.9088  0.8797  0.4539 
O:  0.8189  0.7950  0.6184 
O:  0.8629  0.7832  0.2226 
C:  0.5912  0.3797  0.0461 
O:  0.6811  0.2950  0.8816 
O:  0.6371  0.2832  0.2774 
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
Ag
92
92
92
92
4.303e+39
0.8
5.667e+39
1.1
9.970e+39
1.9
5
Bu
92
103
92
96
6
Au
103
125
124
103
7
Au
125
148
132
125
8
Bu
163
163
163
171
9
Au
175
175
191
175
10
Bu
216
218
216
220
11
Au
220
220
222
222
12
Bg
228
228
228
228
1.177e+40
2.2
1.719e+40
3.2
2.895e+40
5.4
13
Ag
229
229
229
229
1.824e+40
3.4
7.929e+39
1.5
2.617e+40
4.9
14
Bg
236
236
236
236
2.754e+39
0.5
3.584e+39
0.7
6.338e+39
1.2
15
Bu
251
251
251
257
16
Au
257
257
272
263
17
Bg
272
272
275
272
2.210e+40
4.1
3.039e+40
5.7
5.249e+40
9.8
18
Ag
281
281
281
281
4.304e+40
8.1
1.862e+40
3.5
6.165e+40
11.5
19
Bu
327
336
327
336
20
Au
336
360
340
355
21
Au
482
482
484
482
22
Bu
485
486
485
491
23
Bu
515
526
515
526
24
Au
526
534
534
534
25
Ag
534
541
554
543
8.664e+40
16.2
1.354e+40
2.5
1.002e+41
18.7
26
Bg
587
587
587
587
4.703e+39
0.9
5.018e+39
0.9
9.721e+39
1.8
27
Ag
614
614
614
614
7.874e+39
1.5
3.478e+39
0.7
1.135e+40
2.1
28
Bg
621
621
621
621
4.553e+39
0.9
7.183e+39
1.3
1.174e+40
2.2
29
Ag
779
779
779
779
5.001e+40
9.4
4.229e+40
7.9
9.230e+40
17.3
30
Bg
788
788
788
788
4.843e+39
0.9
5.358e+39
1.0
1.020e+40
1.9
31
Au
801
801
804
801
32
Bu
804
811
817
807
33
Bg
918
918
918
918
4.477e+39
0.8
5.864e+39
1.1
1.034e+40
1.9
34
Ag
921
921
921
921
4.540e+40
8.5
6.230e+37
0.0
4.546e+40
8.5
35
Au
1346
1346
1350
1346
36
Bu
1350
1363
1371
1351
37
Bg
1464
1464
1464
1464
1.249e+41
23.4
1.328e+41
24.9
2.577e+41
48.2
38
Ag
1479
1479
1479
1479
5.201e+41
97.3
1.438e+40
2.7
5.345e+41
100.0
39
Ag
1611
1611
1611
1611
1.176e+40
2.2
3.742e+39
0.7
1.550e+40
2.9
40
Bu
1616
1621
1616
1621
41
Au
1621
1629
1621
1629
42
Bg
1629
1653
1629
1732
1.840e+38
0.0
2.843e+38
0.1
4.683e+38
0.1
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.