-    TITANITE     -    CaTiSiO5

Theoretical atomic positions and lattice parameters at experimental volum from AMCSD. Computed using Teter "extended norm-conserving" pseudopotentials. 

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):  3.7402  4.6113  3.4725 
Angles (°):  90.0  113.8  90.0 

Symmetry (theoretical): 

Space group:  14  P2_1/c 
Lattice parameters (Å):  7.0617  8.6990  6.5950 
Angles (°):  90.0  114.2  90.0 

Cell contents: 

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

Atomic positions (theoretical):

Ca:  0.2494  0.4210  0.2500 
Ti:  0.5003  0.2502  0.7499 
Si:  0.7499  0.4313  0.2499 
O:  0.7501  0.3160  0.7498 
O:  0.9054  0.3153  0.4369 
O:  0.0946  0.1847  0.0629 
O:  0.3855  0.4632  0.6534 
O:  0.6149  0.0370  0.8467 
Ca:  0.2506  0.9210  0.7500 
Ti:  0.9997  0.7502  0.2501 
Si:  0.7501  0.9313  0.7501 
O:  0.7499  0.8160  0.2502 
O:  0.5946  0.8153  0.5631 
O:  0.4054  0.6847  0.9371 
O:  0.1145  0.9632  0.3466 
O:  0.8851  0.5370  0.1533 
Ca:  0.7506  0.5790  0.7500 
Ti:  0.4997  0.7498  0.2501 
Si:  0.2501  0.5687  0.7501 
O:  0.2499  0.6840  0.2502 
O:  0.0946  0.6847  0.5631 
O:  0.9054  0.8153  0.9371 
O:  0.6145  0.5368  0.3466 
O:  0.3851  0.9630  0.1533 
Ca:  0.7494  0.0790  0.2500 
Ti:  0.0003  0.2498  0.7499 
Si:  0.2499  0.0687  0.2499 
O:  0.2501  0.1840  0.7498 
O:  0.4054  0.1847  0.4369 
O:  0.5946  0.3153  0.0629 
O:  0.8855  0.0368  0.6534 
O:  0.1149  0.4630  0.8467 
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
Ag
75
75
75
75
5.061e+38
0.5
1.419e+38
0.1
6.480e+38
0.6
5
Bg
85
85
85
85
1.745e+39
1.7
2.156e+39
2.1
3.901e+39
3.7
6
Au
86
86
86
86
7
Bu
96
101
96
100
8
Ag
106
106
106
106
9.152e+37
0.1
3.051e+37
0.0
1.220e+38
0.1
9
Ag
124
124
124
124
4.796e+38
0.5
1.157e+38
0.1
5.953e+38
0.6
10
Bu
130
142
130
130
11
Bg
142
154
142
142
3.337e+39
3.2
4.800e+39
4.6
8.138e+39
7.8
12
Ag
154
162
154
154
1.595e+38
0.2
3.357e+37
0.0
1.931e+38
0.2
13
Bg
162
168
162
162
14
Au
171
171
171
171
15
Au
172
172
173
172
16
Ag
175
175
175
175
3.731e+40
35.7
5.881e+39
5.6
4.319e+40
41.3
17
Ag
183
183
183
183
9.322e+37
0.1
1.328e+37
0.0
1.065e+38
0.1
18
Au
184
184
184
184
19
Bu
191
210
191
191
20
Bg
210
220
210
210
4.002e+39
3.8
6.731e+39
6.4
1.073e+40
10.3
21
Bg
221
221
221
221
4.288e+39
4.1
4.675e+39
4.5
8.964e+39
8.6
22
Bg
222
222
222
222
23
Bu
223
243
223
234
24
Ag
243
244
243
243
5.062e+38
0.5
1.005e+38
0.1
6.067e+38
0.6
25
Au
244
245
244
244
26
Bu
247
247
247
247
27
Bu
250
250
250
250
28
Ag
250
253
250
253
3.348e+37
0.0
1.417e+37
0.0
4.765e+37
0.0
29
Bg
253
265
253
253
30
Au
265
268
266
265
31
Au
268
269
268
268
32
Bu
269
269
269
269
33
Ag
269
277
269
269
4.858e+37
0.0
1.178e+37
0.0
6.036e+37
0.1
34
Bg
285
285
285
285
1.556e+36
0.0
2.140e+36
0.0
3.696e+36
0.0
35
Bg
295
295
295
295
1.806e+40
17.3
2.112e+40
20.2
3.918e+40
37.5
36
Bu
297
298
297
297
37
Ag
298
298
298
298
1.429e+40
13.7
2.942e+39
2.8
1.723e+40
16.5
38
Ag
298
307
298
298
5.761e+38
0.6
5.658e+37
0.1
6.326e+38
0.6
39
Ag
307
311
307
307
4.715e+40
45.1
3.202e+39
3.1
5.035e+40
48.2
40
Au
311
314
316
311
41
Bu
316
318
318
318
42
Bg
318
327
318
329
4.057e+36
0.0
4.321e+36
0.0
8.378e+36
0.0
43
Bu
329
330
329
330
44
Bu
330
334
330
334
45
Au
334
334
334
334
46
Au
334
336
336
336
47
Bg
336
340
340
340
5.034e+39
4.8
8.461e+39
8.1
1.349e+40
12.9
48
Ag
340
347
347
347
2.406e+37
0.0
9.502e+36
0.0
3.356e+37
0.0
49
Bg
347
353
353
353
3.279e+40
31.4
4.569e+40
43.7
7.848e+40
75.1
50
Bu
353
361
354
366
51
Au
366
366
368
368
52
Au
368
368
371
371
53
Ag
371
371
381
393
3.336e+40
31.9
7.607e+39
7.3
4.097e+40
39.2
54
Bg
393
393
393
397
1.005e+36
0.0
1.382e+36
0.0
2.386e+36
0.0
55
Au
397
397
407
407
56
Bg
407
407
419
419
5.810e+35
0.0
7.988e+35
0.0
1.380e+36
0.0
57
Ag
419
419
436
436
7.041e+40
67.4
3.413e+40
32.6
1.045e+41
100.0
58
Bg
436
436
454
454
5.965e+35
0.0
8.202e+35
0.0
1.417e+36
0.0
59
Bu
454
454
456
456
60
Au
456
456
462
462
61
Ag
462
462
472
465
5.220e+38
0.5
1.928e+38
0.2
7.148e+38
0.7
62
Bu
472
477
477
477
63
Au
477
487
487
484
64
Bu
487
497
497
490
65
Ag
497
509
508
497
4.974e+40
47.6
2.261e+40
21.6
7.235e+40
69.2
66
Bu
509
527
509
509
67
Bg
527
537
527
527
1.397e+40
13.4
2.354e+40
22.5
3.751e+40
35.9
68
Au
537
541
538
537
69
Ag
541
542
541
541
3.179e+37
0.0
7.571e+36
0.0
3.936e+37
0.0
70
Bu
542
544
542
544
71
Au
544
548
544
548
72
Bg
548
554
548
554
7.663e+38
0.7
1.175e+39
1.1
1.941e+39
1.9
73
Bg
554
558
554
558
74
Bu
558
558
558
558
75
Ag
558
562
558
558
7.131e+40
68.2
8.173e+39
7.8
7.949e+40
76.0
76
Ag
562
596
562
562
9.510e+37
0.1
4.779e+36
0.0
9.988e+37
0.1
77
Au
596
609
609
596
78
Bg
609
728
618
609
8.480e+36
0.0
1.343e+37
0.0
2.191e+37
0.0
79
Au
742
742
742
742
80
Bg
750
750
750
750
3.773e+40
36.1
6.288e+40
60.2
1.006e+41
96.2
81
Bu
820
824
820
831
82
Au
831
831
835
835
83
Ag
835
835
838
838
2.208e+36
0.0
8.072e+35
0.0
3.015e+36
0.0
84
Bg
838
838
845
845
4.557e+40
43.6
4.936e+40
47.2
9.493e+40
90.8
85
Bg
845
845
846
845
2.482e+36
0.0
2.638e+36
0.0
5.120e+36
0.0
86
Au
846
846
846
846
87
Ag
846
846
852
846
5.905e+40
56.5
3.939e+40
37.7
9.844e+40
94.2
88
Bu
852
854
854
854
89
Bu
854
859
858
859
90
Ag
859
875
859
875
6.468e+36
0.0
1.453e+36
0.0
7.921e+36
0.0
91
Au
875
896
896
896
92
Ag
896
898
898
898
2.980e+40
28.5
1.276e+40
12.2
4.256e+40
40.7
93
Bg
898
945
945
945
9.486e+35
0.0
1.008e+36
0.0
1.957e+36
0.0
94
Au
945
966
968
968
95
Bg
968
968
985
981
2.818e+39
2.7
3.784e+39
3.6
6.603e+39
6.3
96
Bu
990
990
990
990
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.