-    TREMOLITE     -    []Ca2Mg5Si8O22(OH)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:  12  C2/m 
Lattice parameters (Å):       
Angles (°):       

Symmetry (theoretical): 

Space group:  12  C2/m 
Lattice parameters (Å):  0.5292  0.5292  0.5292 
Angles (°):  82.73  97.26  57.34 

Cell contents: 

Number of atoms:  41 
Number of atom types:  5 
Chemical composition:  0 

Atomic positions (theoretical):

Mg:  0.0872  0.0872  0.5000 
Mg:  0.1752  0.1752  -0.0000 
Mg:  -0.0000  -0.0000  -0.0000 
Ca:  0.2795  0.2795  0.5000 
Si:  0.3647  0.8039  0.3020 
Si:  0.4599  0.8845  0.8096 
O:  0.1970  0.9745  0.2191 
O:  0.2876  0.0526  0.7266 
O:  0.1105  0.8895  0.7179 
O:  0.6129  0.8866  0.7947 
O:  0.4846  0.7881  0.1103 
O:  0.4628  0.7732  0.5987 
O:  0.3384  0.6616  0.2927 
H:  0.2135  0.7865  0.7725 
Si:  0.8039  0.3647  0.6980 
Si:  0.8845  0.4599  0.1904 
O:  0.9745  0.1970  0.7809 
O:  0.0526  0.2876  0.2734 
O:  0.8895  0.1105  0.2821 
O:  0.8866  0.6129  0.2053 
O:  0.7881  0.4846  0.8897 
O:  0.7732  0.4628  0.4013 
O:  0.6616  0.3384  0.7073 
H:  0.7865  0.2135  0.2275 
Mg:  0.9128  0.9128  0.5000 
Mg:  0.8248  0.8248  -0.0000 
Ca:  0.7205  0.7205  0.5000 
Si:  0.6353  0.1961  0.6980 
Si:  0.5401  0.1155  0.1904 
O:  0.8030  0.0255  0.7809 
O:  0.7124  0.9474  0.2734 
O:  0.3871  0.1134  0.2053 
O:  0.5154  0.2119  0.8897 
O:  0.5372  0.2268  0.4013 
Si:  0.1961  0.6353  0.3020 
Si:  0.1155  0.5401  0.8096 
O:  0.0255  0.8030  0.2191 
O:  0.9474  0.7124  0.7266 
O:  0.1134  0.3871  0.7947 
O:  0.2119  0.5154  0.1103 
O:  0.2268  0.5372  0.5987 
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
Bg
94
94
94
94
1.533e+38
0.4
2.587e+38
0.6
4.120e+38
1.0
5
Bg
121
121
121
121
2.774e+38
0.6
3.010e+38
0.7
5.784e+38
1.3
6
Au
127
127
127
127
7
Ag
130
130
130
130
8.050e+38
1.9
5.152e+38
1.2
1.320e+39
3.0
8
Bu
146
150
146
150
9
Bg
150
155
150
154
1.747e+38
0.4
1.857e+38
0.4
3.603e+38
0.8
10
Ag
159
159
159
159
1.240e+39
2.9
4.132e+38
1.0
1.653e+39
3.8
11
Bu
165
165
165
165
12
Bg
168
168
168
168
4.385e+38
1.0
7.330e+38
1.7
1.172e+39
2.7
13
Bu
169
170
169
170
14
Bu
181
181
181
181
15
Ag
181
182
181
181
5.063e+39
11.7
3.070e+38
0.7
5.370e+39
12.4
16
Au
186
186
188
186
17
Bg
196
196
196
196
2.169e+38
0.5
3.648e+38
0.8
5.817e+38
1.3
18
Bg
216
216
216
216
3.795e+38
0.9
4.872e+38
1.1
8.667e+38
2.0
19
Bu
217
218
217
218
20
Au
227
227
227
227
21
Bu
227
229
227
227
22
Ag
230
230
230
230
8.221e+39
19.0
2.127e+38
0.5
8.434e+39
19.4
23
Ag
240
240
240
240
3.373e+39
7.8
1.008e+39
2.3
4.381e+39
10.1
24
Au
244
244
245
244
25
Bu
245
247
248
247
26
Bg
251
251
251
251
2.297e+37
0.1
3.540e+37
0.1
5.836e+37
0.1
27
Bu
254
255
254
254
28
Ag
255
256
255
255
1.576e+39
3.6
2.908e+37
0.1
1.605e+39
3.7
29
Au
264
264
264
264
30
Bg
269
269
269
269
3.247e+38
0.7
3.461e+38
0.8
6.707e+38
1.5
31
Bu
289
290
289
289
32
Ag
290
292
290
290
8.671e+38
2.0
8.826e+37
0.2
9.554e+38
2.2
33
Au
292
292
294
292
34
Bg
302
302
302
302
2.747e+37
0.1
4.330e+37
0.1
7.077e+37
0.2
35
Bu
306
306
306
307
36
Au
307
307
308
307
37
Ag
309
309
309
309
1.352e+39
3.1
1.424e+38
0.3
1.495e+39
3.4
38
Ag
317
317
317
317
5.386e+38
1.2
7.769e+36
0.0
5.464e+38
1.3
39
Bg
318
318
318
318
7.670e+37
0.2
9.413e+37
0.2
1.708e+38
0.4
40
Au
320
320
325
320
41
Bg
337
337
337
337
1.394e+37
0.0
1.481e+37
0.0
2.874e+37
0.1
42
Ag
337
337
337
337
1.223e+39
2.8
2.532e+38
0.6
1.476e+39
3.4
43
Bu
342
342
342
342
44
Au
345
345
345
345
45
Ag
348
348
348
348
6.215e+38
1.4
3.078e+38
0.7
9.293e+38
2.1
46
Bg
353
353
353
353
3.501e+37
0.1
4.814e+37
0.1
8.315e+37
0.2
47
Bu
358
358
358
358
48
Bg
362
362
362
362
8.999e+38
2.1
1.447e+39
3.3
2.347e+39
5.4
49
Ag
364
364
364
364
2.670e+39
6.2
2.769e+38
0.6
2.946e+39
6.8
50
Bu
367
367
367
367
51
Bg
367
369
367
367
7.509e+37
0.2
9.078e+37
0.2
1.659e+38
0.4
52
Au
369
370
370
369
53
Ag
370
372
372
370
2.681e+39
6.2
2.741e+38
0.6
2.955e+39
6.8
54
Bu
376
377
376
382
55
Bg
387
387
387
387
4.854e+38
1.1
5.344e+38
1.2
1.020e+39
2.4
56
Au
395
395
396
395
57
Bu
397
399
397
399
58
Ag
399
400
399
399
5.796e+39
13.4
1.777e+38
0.4
5.973e+39
13.8
59
Au
408
408
409
408
60
Bu
411
416
411
411
61
Bg
418
418
418
418
2.652e+37
0.1
4.247e+37
0.1
6.899e+37
0.2
62
Bu
420
428
420
420
63
Ag
428
430
428
428
3.500e+39
8.1
3.473e+38
0.8
3.847e+39
8.9
64
Au
433
433
433
433
65
Ag
435
435
435
435
2.614e+38
0.6
1.195e+38
0.3
3.809e+38
0.9
66
Bg
436
436
436
436
8.866e+36
0.0
1.098e+37
0.0
1.984e+37
0.0
67
Au
436
436
436
436
1.744e+38
0.4
2.159e+38
0.5
3.903e+38
0.9
68
Bu
449
449
449
452
69
Bu
452
459
452
459
70
Au
459
472
472
472
71
Bg
472
477
479
479
9.954e+37
0.2
1.162e+38
0.3
2.157e+38
0.5
72
Bu
479
481
481
481
73
Ag
481
492
488
492
2.221e+38
0.5
1.614e+38
0.4
3.836e+38
0.9
74
Au
492
493
493
493
75
Bg
493
496
501
501
2.109e+37
0.0
2.243e+37
0.1
4.351e+37
0.1
76
Au
501
501
503
501
77
Bu
503
504
508
505
78
Bu
508
511
514
514
79
Ag
514
514
516
516
5.784e+38
1.3
2.024e+38
0.5
7.808e+38
1.8
80
Bg
516
516
521
523
3.306e+38
0.8
5.468e+38
1.3
8.774e+38
2.0
81
Au
523
523
527
527
82
Ag
527
527
529
529
5.236e+38
1.2
2.726e+38
0.6
7.962e+38
1.8
83
Bg
529
529
539
532
6.461e+38
1.5
7.920e+38
1.8
1.438e+39
3.3
84
Bu
539
553
569
577
85
Ag
583
583
583
583
1.063e+38
0.2
5.828e+37
0.1
1.646e+38
0.4
86
Bu
623
624
623
630
87
Ag
636
636
636
636
1.512e+39
3.5
1.511e+39
3.5
3.023e+39
7.0
88
Bg
640
640
640
640
1.654e+38
0.4
1.859e+38
0.4
3.514e+38
0.8
89
Bu
655
658
655
655
90
Au
662
662
662
662
91
Ag
666
666
666
666
4.320e+40
99.6
1.627e+38
0.4
4.336e+40
100.0
92
Au
668
668
679
668
93
Bg
679
679
688
679
1.902e+39
4.4
2.444e+39
5.6
4.346e+39
10.0
94
Au
717
717
719
717
95
Bu
736
736
736
736
96
Bg
737
737
737
737
6.163e+38
1.4
1.037e+39
2.4
1.653e+39
3.8
97
Ag
744
744
744
744
2.381e+38
0.5
6.868e+37
0.2
3.067e+38
0.7
98
Ag
747
747
747
747
4.596e+38
1.1
3.419e+38
0.8
8.014e+38
1.8
99
Bu
751
751
751
765
100
Bg
905
905
905
905
1.125e+38
0.3
1.753e+38
0.4
2.877e+38
0.7
101
Au
912
912
920
912
102
Bu
920
927
920
921
103
Ag
927
928
927
927
5.337e+39
12.3
2.815e+38
0.6
5.619e+39
13.0
104
Au
936
936
937
936
105
Bg
937
937
937
937
6.984e+37
0.2
9.603e+37
0.2
1.659e+38
0.4
106
Bu
940
940
940
943
107
Ag
943
943
943
948
2.345e+39
5.4
4.625e+38
1.1
2.807e+39
6.5
108
Bg
948
948
948
978
2.977e+37
0.1
4.658e+37
0.1
7.635e+37
0.2
109
Au
978
978
983
982
110
Bu
983
1018
1018
1018
111
Bg
1018
1023
1020
1028
3.486e+38
0.8
4.966e+38
1.1
8.453e+38
1.9
112
Ag
1028
1028
1028
1033
4.240e+39
9.8
7.640e+38
1.8
5.004e+39
11.5
113
Bg
1033
1033
1033
1034
1.098e+38
0.3
1.359e+38
0.3
2.456e+38
0.6
114
Au
1034
1034
1034
1034
115
Bu
1034
1034
1035
1038
116
Bu
1039
1056
1039
1056
117
Ag
1056
1065
1056
1065
1.938e+40
44.7
1.107e+39
2.6
2.048e+40
47.2
118
Ag
1065
1084
1065
1065
1.041e+39
2.4
1.012e+39
2.3
2.053e+39
4.7
119
Bg
1084
1085
1084
1084
1.548e+38
0.4
2.161e+38
0.5
3.708e+38
0.9
120
Au
1085
1102
1123
1085
121
Au
1123
1123
1155
1123
122
Ag
3669
3669
3669
3669
1.806e+40
41.6
8.935e+38
2.1
1.895e+40
43.7
123
Bu
3669
3670
3669
3669
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.