-    CAOXITE     -    CaC2O4(H2O)3

Theoretical atomic positions and lattice parameters at experimental volum from American Mineralogist, Vol 66, pg 859-865, 1981  

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:  2  P-1 
Lattice parameters (Å):  7.1450  8.6000  6.0990 
Angles (°):  112.30  108.87  89.92 

Symmetry (theoretical): 

Space group:  2  P-1 
Lattice parameters (Å):  7.2132  8.6352  6.2529 
Angles (°):  114.96  110.60  90.37 

Cell contents: 

Number of atoms:  32 
Number of atom types:  4 
Chemical composition:  0 

Atomic positions (theoretical):

Ca:  0.2699  0.3095  0.2001 
C:  0.5998  0.0557  0.1099 
O:  0.5897  0.2040  0.2597 
O:  0.2473  0.0111  0.8801 
C:  0.4213  0.4468  0.8613 
O:  0.2710  0.3561  0.8363 
O:  0.4543  0.4576  0.6855 
O:  0.1333  0.1283  0.3406 
O:  0.1331  0.5775  0.3193 
O:  0.0831  0.7744  0.0695 
H:  0.0077  0.4178  0.7020 
H:  0.7737  0.3312  0.5026 
H:  0.8770  0.2931  0.8316 
H:  0.9824  0.0932  0.2692 
H:  0.1785  0.1967  0.5301 
H:  0.8695  0.1003  0.8094 
Ca:  0.7301  0.6905  0.7999 
C:  0.4002  0.9443  0.8901 
O:  0.4103  0.7960  0.7403 
O:  0.7527  0.9889  0.1199 
C:  0.5787  0.5532  0.1387 
O:  0.7290  0.6439  0.1637 
O:  0.5457  0.5424  0.3145 
O:  0.8667  0.8717  0.6594 
O:  0.8669  0.4225  0.6807 
O:  0.9169  0.2256  0.9305 
H:  0.9923  0.5822  0.2980 
H:  0.2263  0.6688  0.4974 
H:  0.1230  0.7069  0.1684 
H:  0.0176  0.9068  0.7308 
H:  0.8215  0.8033  0.4699 
H:  0.1305  0.8997  0.1906 
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
0
0
0
0
2
0
0
0
0
3
0
0
0
0
4
76
76
76
76
3.260e+39
3.3
2.252e+39
2.3
5.512e+39
5.6
5
84
85
85
84
6
105
105
105
105
5.399e+39
5.5
6.303e+39
6.4
1.170e+40
12.0
7
112
115
112
113
8
118
118
118
118
1.983e+39
2.0
1.437e+39
1.5
3.420e+39
3.5
9
123
123
123
123
1.029e+39
1.1
7.211e+38
0.7
1.750e+39
1.8
10
126
126
128
126
11
136
136
136
136
12
136
137
141
136
3.964e+39
4.0
2.944e+39
3.0
6.908e+39
7.1
13
152
154
152
152
14
154
154
154
154
1.955e+39
2.0
2.100e+39
2.1
4.055e+39
4.1
15
160
160
160
161
16
162
162
162
162
2.070e+39
2.1
2.810e+38
0.3
2.351e+39
2.4
17
171
171
171
171
1.491e+39
1.5
1.512e+39
1.5
3.003e+39
3.1
18
184
186
184
184
19
188
188
188
188
1.227e+40
12.5
1.349e+40
13.8
2.577e+40
26.3
20
192
192
193
195
21
195
197
197
197
22
197
197
199
205
6.768e+39
6.9
5.223e+39
5.3
1.199e+40
12.2
23
212
212
212
212
3.847e+39
3.9
2.273e+39
2.3
6.120e+39
6.3
24
220
220
221
222
25
231
235
234
231
26
235
240
235
235
9.505e+38
1.0
7.148e+38
0.7
1.665e+39
1.7
27
247
247
247
247
2.114e+39
2.2
2.091e+39
2.1
4.205e+39
4.3
28
255
259
255
261
29
261
261
261
270
2.140e+39
2.2
2.027e+39
2.1
4.167e+39
4.3
30
270
270
270
272
6.979e+38
0.7
6.348e+38
0.6
1.333e+39
1.4
31
275
276
280
275
32
280
284
283
280
33
292
292
292
292
34
292
293
306
293
1.028e+39
1.1
2.026e+38
0.2
1.231e+39
1.3
35
319
319
319
319
9.706e+38
1.0
9.103e+38
0.9
1.881e+39
1.9
36
321
323
333
321
37
339
343
339
343
38
343
360
343
352
1.803e+39
1.8
9.863e+38
1.0
2.789e+39
2.8
39
393
393
393
394
40
436
436
436
437
41
490
490
491
490
42
496
496
496
496
4.658e+39
4.8
2.996e+39
3.1
7.654e+39
7.8
43
502
506
502
504
44
529
529
529
529
4.045e+39
4.1
2.692e+39
2.7
6.737e+39
6.9
45
534
534
549
542
46
570
570
570
570
2.278e+39
2.3
1.731e+39
1.8
4.009e+39
4.1
47
584
584
584
584
1.539e+39
1.6
1.298e+39
1.3
2.838e+39
2.9
48
612
612
612
612
1.747e+39
1.8
1.775e+39
1.8
3.522e+39
3.6
49
622
622
622
622
2.875e+38
0.3
2.195e+38
0.2
5.070e+38
0.5
50
660
661
660
661
51
693
693
709
695
52
709
709
710
709
1.302e+39
1.3
1.064e+39
1.1
2.366e+39
2.4
53
721
724
724
723
54
739
741
740
741
55
741
749
741
751
2.112e+38
0.2
8.546e+37
0.1
2.967e+38
0.3
56
779
782
786
779
57
793
794
801
805
58
813
813
813
813
2.726e+39
2.8
1.774e+39
1.8
4.500e+39
4.6
59
840
840
840
840
4.353e+38
0.4
2.697e+38
0.3
7.051e+38
0.7
60
850
850
850
850
2.849e+38
0.3
3.023e+38
0.3
5.872e+38
0.6
61
857
857
857
857
5.269e+38
0.5
6.952e+38
0.7
1.222e+39
1.2
62
869
869
880
871
63
901
901
901
901
6.767e+39
6.9
1.086e+39
1.1
7.853e+39
8.0
64
906
908
907
906
65
908
918
908
908
9.642e+39
9.8
1.099e+39
1.1
1.074e+40
11.0
66
928
928
928
928
2.744e+39
2.8
1.030e+39
1.1
3.774e+39
3.9
67
989
995
999
990
68
999
999
1002
999
1.801e+39
1.8
7.091e+38
0.7
2.510e+39
2.6
69
1022
1024
1026
1023
70
1029
1029
1029
1029
5.414e+38
0.6
2.137e+38
0.2
7.551e+38
0.8
71
1335
1337
1336
1341
72
1353
1358
1354
1364
73
1435
1435
1435
1435
2.720e+40
27.8
7.114e+39
7.3
3.431e+40
35.0
74
1459
1459
1459
1459
2.108e+40
21.5
7.346e+39
7.5
2.843e+40
29.0
75
1544
1544
1544
1544
8.801e+38
0.9
7.542e+38
0.8
1.634e+39
1.7
76
1545
1545
1545
1545
77
1584
1584
1584
1584
1.710e+39
1.7
1.127e+39
1.2
2.837e+39
2.9
78
1590
1590
1590
1592
79
1612
1612
1612
1612
1.948e+39
2.0
1.911e+39
2.0
3.859e+39
3.9
80
1613
1617
1620
1614
81
1620
1620
1636
1620
82
1641
1641
1641
1641
1.181e+39
1.2
1.080e+39
1.1
2.261e+39
2.3
83
1659
1662
1662
1662
84
1662
1702
1676
1669
4.710e+39
4.8
4.243e+39
4.3
8.953e+39
9.1
85
2763
2768
2768
2797
86
2797
2797
2797
2808
4.156e+40
42.4
1.029e+40
10.5
5.184e+40
52.9
87
2963
2974
2963
2971
88
2974
3006
2974
2974
8.357e+40
85.3
1.435e+40
14.7
9.792e+40
100.0
89
3127
3128
3134
3137
90
3137
3137
3137
3169
5.415e+40
55.3
2.098e+40
21.4
7.513e+40
76.7
91
3202
3202
3202
3202
4.329e+40
44.2
7.001e+39
7.2
5.029e+40
51.4
92
3212
3212
3226
3217
93
3277
3277
3277
3277
8.499e+39
8.7
1.106e+40
11.3
1.956e+40
20.0
94
3278
3279
3306
3279
95
3450
3450
3450
3450
4.677e+40
47.8
1.109e+40
11.3
5.786e+40
59.1
96
3451
3467
3452
3455
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.