-    ANTARCTICITE     -    CaCl2.6H2O

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:  150  P321 
Lattice parameters (Å):  4.1677  4.1677  2.0926 
Angles (°):  90.0  90.0  120.0 

Symmetry (theoretical): 

Space group:  150  P321 
Lattice parameters (Å):  7.8464  7.8464  3.9843 
Angles (°):  90.0  90.0  120.0 

Cell contents: 

Number of atoms:  21 
Number of atom types:  4 
Chemical composition:  0 

Atomic positions (theoretical):

Ca:  0.0000  0.0000  0.0000 
Cl:  0.3333  0.6667  0.3850 
O:  0.3090  0.0000  0.0000 
O:  0.7896  0.0000  0.5000 
H:  0.4342  0.1016  0.9007 
H:  0.7709  0.1148  0.4809 
O:  0.6910  0.6910  0.0000 
O:  0.2104  0.2104  0.5000 
H:  0.6674  0.5658  0.9007 
H:  0.3439  0.2291  0.4809 
Cl:  0.6667  0.3333  0.6150 
O:  0.0000  0.3090  0.0000 
O:  0.0000  0.7896  0.5000 
H:  0.1016  0.4342  0.0993 
H:  0.1148  0.7709  0.5191 
H:  0.8984  0.3326  0.9007 
H:  0.8852  0.6561  0.4809 
H:  0.3326  0.8984  0.0993 
H:  0.6561  0.8852  0.5191 
H:  0.5658  0.6674  0.0993 
H:  0.2291  0.3439  0.5191 
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
A2
65
65
65
72
5
E
72
72
72
72
5.395e+39
1.6
7.353e+39
2.1
1.275e+40
3.7
6
E
72
83
83
74
5.395e+39
1.6
6.953e+39
2.0
1.235e+40
3.6
7
A1
93
93
93
93
5.091e+39
1.5
4.293e+38
0.1
5.520e+39
1.6
8
A2
96
96
96
113
9
E
113
113
113
113
2.360e+38
0.1
2.009e+38
0.1
4.369e+38
0.1
10
E
113
115
115
133
2.361e+38
0.1
2.703e+38
0.1
5.063e+38
0.1
11
E
133
133
133
133
4.363e+39
1.3
3.454e+39
1.0
7.817e+39
2.3
12
E
133
152
152
138
4.363e+39
1.3
6.680e+39
1.9
1.104e+40
3.2
13
E
155
155
155
155
1.684e+39
0.5
1.789e+39
0.5
3.472e+39
1.0
14
E
155
158
158
155
1.684e+39
0.5
2.842e+39
0.8
4.526e+39
1.3
15
A2
176
176
176
178
16
A2
197
197
197
197
17
E
197
197
197
197
3.964e+39
1.2
3.852e+39
1.1
7.816e+39
2.3
18
E
197
207
207
202
3.964e+39
1.2
6.636e+39
1.9
1.060e+40
3.1
19
E
230
230
230
230
5.634e+38
0.2
4.935e+38
0.1
1.057e+39
0.3
20
E
230
235
235
230
5.634e+38
0.2
9.159e+38
0.3
1.479e+39
0.4
21
E
239
239
239
239
7.118e+38
0.2
9.144e+38
0.3
1.626e+39
0.5
22
E
239
240
240
239
7.118e+38
0.2
8.223e+38
0.2
1.534e+39
0.4
23
A1
240
241
241
240
2.145e+39
0.6
7.893e+38
0.2
2.935e+39
0.9
24
A2
249
249
249
257
25
A1
280
280
280
280
26
E
324
324
324
324
3.258e+39
0.9
2.503e+39
0.7
5.760e+39
1.7
27
E
324
325
325
324
3.258e+39
0.9
4.137e+39
1.2
7.395e+39
2.1
28
A2
402
402
402
410
29
E
463
463
463
463
2.451e+39
0.7
2.122e+39
0.6
4.573e+39
1.3
30
E
463
475
475
463
2.451e+39
0.7
2.776e+39
0.8
5.227e+39
1.5
31
E
488
488
488
488
2.875e+39
0.8
2.173e+39
0.6
5.049e+39
1.5
32
E
488
488
488
488
2.875e+39
0.8
4.127e+39
1.2
7.002e+39
2.0
33
A1
503
503
503
503
5.679e+39
1.6
2.002e+39
0.6
7.681e+39
2.2
34
A2
511
511
511
528
35
E
528
528
528
528
1.121e+40
3.3
9.057e+39
2.6
2.027e+40
5.9
36
E
528
528
528
590
1.121e+40
3.3
1.745e+40
5.1
2.866e+40
8.3
37
A2
596
596
596
599
38
E
599
599
599
599
5.164e+38
0.1
6.830e+38
0.2
1.199e+39
0.3
39
E
599
611
611
665
5.165e+38
0.1
7.996e+38
0.2
1.316e+39
0.4
40
E
699
699
699
699
3.724e+39
1.1
3.576e+39
1.0
7.300e+39
2.1
41
E
699
705
705
699
3.725e+39
1.1
4.022e+39
1.2
7.746e+39
2.2
42
A1
705
711
711
705
2.161e+40
6.3
1.314e+40
3.8
3.475e+40
10.1
43
E
715
715
715
715
2.766e+39
0.8
3.291e+39
1.0
6.058e+39
1.8
44
E
715
721
721
715
2.766e+39
0.8
4.594e+39
1.3
7.360e+39
2.1
45
A2
731
731
731
754
46
A1
1541
1541
1541
1541
4.153e+39
1.2
2.344e+39
0.7
6.497e+39
1.9
47
E
1544
1544
1544
1544
1.598e+39
0.5
1.635e+39
0.5
3.232e+39
0.9
48
E
1544
1552
1552
1544
1.598e+39
0.5
2.692e+39
0.8
4.289e+39
1.2
49
A1
1576
1576
1576
1576
1.533e+39
0.4
4.395e+38
0.1
1.973e+39
0.6
50
E
1578
1578
1578
1578
3.159e+39
0.9
2.517e+39
0.7
5.676e+39
1.6
51
E
1578
1578
1578
1578
3.159e+39
0.9
4.863e+39
1.4
8.022e+39
2.3
52
E
3287
3287
3287
3287
2.732e+40
7.9
3.427e+40
9.9
6.159e+40
17.9
53
E
3287
3290
3290
3287
2.732e+40
7.9
3.083e+40
8.9
5.814e+40
16.9
54
A1
3293
3293
3293
3293
3.670e+40
10.6
1.125e+38
0.0
3.681e+40
10.7
55
E
3318
3318
3318
3318
2.727e+40
7.9
2.591e+40
7.5
5.318e+40
15.4
56
E
3318
3337
3337
3318
2.727e+40
7.9
4.545e+40
13.2
7.272e+40
21.1
57
A2
3343
3343
3343
3350
58
E
3350
3350
3350
3350
3.998e+39
1.2
5.184e+39
1.5
9.182e+39
2.7
59
E
3350
3367
3367
3365
3.998e+39
1.2
6.324e+39
1.8
1.032e+40
3.0
60
E
3388
3388
3388
3388
4.822e+40
14.0
3.829e+40
11.1
8.651e+40
25.1
61
E
3388
3392
3392
3388
4.822e+40
14.0
5.859e+40
17.0
1.068e+41
31.0
62
A1
3392
3432
3432
3392
3.319e+41
96.3
1.267e+40
3.7
3.446e+41
100.0
63
A2
3469
3469
3469
3474
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.