-    DATOLITE     -    CaBSiO4OH

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:  14  P2_1/c 
Lattice parameters (Å):  2.5665  4.0360  5.1113 
Angles (°):  90  90.255  90 

Symmetry (theoretical): 

Space group:  14  P2_1/c 
Lattice parameters (Å):  4.8931  7.6159  9.5879 
Angles (°):  90  90.31  90 

Cell contents: 

Number of atoms:  36 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Ca:  0.0000  0.9885  0.1096 
Si:  0.3350  0.4673  0.2648 
B:  0.0854  0.5668  0.4106 
O:  0.3412  0.2432  0.3994 
O:  0.0385  0.6660  0.3035 
O:  0.4592  0.6700  0.3321 
O:  0.2123  0.3160  0.0866 
O:  0.1462  0.2636  0.4162 
H:  0.3381  0.2028  0.4676 
Ca:  0.4268  0.0115  0.6096 
Si:  0.1650  0.5327  0.7648 
B:  0.4146  0.4332  0.9106 
O:  0.1588  0.7568  0.8994 
O:  0.4615  0.3340  0.8035 
O:  0.0408  0.3300  0.8321 
O:  0.2877  0.6840  0.5866 
O:  0.3538  0.7364  0.9162 
H:  0.1619  0.7972  0.9676 
Ca:  0.0732  0.0115  0.8904 
Si:  0.6650  0.5327  0.7352 
B:  0.9146  0.4332  0.5894 
O:  0.6588  0.7568  0.6006 
O:  0.9615  0.3340  0.6965 
O:  0.5408  0.3300  0.6679 
O:  0.7877  0.6840  0.9134 
O:  0.8538  0.7364  0.5838 
H:  0.6619  0.7972  0.5324 
Ca:  0.5732  0.9885  0.3904 
Si:  0.8350  0.4673  0.2352 
B:  0.5854  0.5668  0.0894 
O:  0.8412  0.2432  0.1006 
O:  0.5385  0.6660  0.1965 
O:  0.9592  0.6700  0.1679 
O:  0.7123  0.3160  0.4134 
O:  0.6462  0.2636  0.0838 
H:  0.8381  0.2028  0.0324 
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
109
109
109
109
1.165e+39
1.8
6.578e+38
1.0
1.823e+39
2.8
5
Au
126
127
126
129
6
Bg
130
130
130
130
9.545e+37
0.1
1.232e+38
0.2
2.187e+38
0.3
7
Bu
141
141
142
141
8
Ag
146
146
146
146
4.064e+38
0.6
2.674e+38
0.4
6.738e+38
1.0
9
Ag
153
153
153
153
8.196e+39
12.4
7.729e+38
1.2
8.969e+39
13.6
10
Bu
156
156
158
156
11
Au
159
159
159
159
12
Ag
168
168
168
168
3.979e+38
0.6
9.438e+37
0.1
4.923e+38
0.7
13
Bg
168
168
168
168
3.681e+38
0.6
5.876e+38
0.9
9.557e+38
1.4
14
Bu
181
181
184
181
15
Bg
184
184
186
184
9.188e+38
1.4
1.063e+39
1.6
1.982e+39
3.0
16
Bg
186
186
188
186
1.336e+37
0.0
1.472e+37
0.0
2.808e+37
0.0
17
Bg
195
195
195
195
2.485e+38
0.4
2.666e+38
0.4
5.152e+38
0.8
18
Bu
207
207
212
207
19
Ag
212
212
218
212
3.224e+39
4.9
3.628e+38
0.5
3.587e+39
5.4
20
Au
218
222
224
218
21
Ag
224
224
229
224
5.670e+38
0.9
1.024e+38
0.2
6.694e+38
1.0
22
Bu
229
229
231
229
23
Au
231
236
235
240
24
Bu
246
246
247
246
25
Bg
248
248
248
248
1.693e+37
0.0
1.940e+37
0.0
3.633e+37
0.1
26
Au
255
262
255
261
27
Bg
262
266
262
262
1.389e+38
0.2
2.061e+38
0.3
3.449e+38
0.5
28
Ag
266
268
266
266
2.195e+38
0.3
2.617e+38
0.4
4.812e+38
0.7
29
Bu
268
274
269
268
30
Au
277
289
277
277
31
Ag
289
302
289
289
2.559e+39
3.9
2.171e+38
0.3
2.776e+39
4.2
32
Au
302
314
302
304
33
Bu
314
314
314
314
34
Bg
314
319
316
314
3.082e+37
0.0
3.708e+37
0.1
6.790e+37
0.1
35
Ag
319
324
319
319
3.048e+38
0.5
3.986e+38
0.6
7.034e+38
1.1
36
Ag
330
330
330
330
2.518e+38
0.4
2.734e+38
0.4
5.252e+38
0.8
37
Au
331
331
331
333
38
Bu
335
335
339
335
39
Bg
339
339
354
339
1.084e+38
0.2
1.824e+38
0.3
2.908e+38
0.4
40
Bu
355
355
355
355
41
Bg
365
365
365
365
1.882e+39
2.8
3.078e+39
4.7
4.959e+39
7.5
42
Ag
373
373
373
373
1.506e+39
2.3
4.091e+38
0.6
1.915e+39
2.9
43
Bg
387
387
387
387
4.691e+38
0.7
4.984e+38
0.8
9.675e+38
1.5
44
Ag
390
390
390
390
3.789e+39
5.7
3.943e+39
6.0
7.732e+39
11.7
45
Bg
414
414
414
414
4.124e+38
0.6
6.891e+38
1.0
1.101e+39
1.7
46
Au
417
417
417
420
47
Bu
420
420
420
422
48
Bg
429
429
429
429
5.891e+38
0.9
6.551e+38
1.0
1.244e+39
1.9
49
Au
431
431
431
435
50
Ag
452
452
452
452
7.019e+38
1.1
8.132e+38
1.2
1.515e+39
2.3
51
Au
462
465
462
464
52
Bu
467
467
469
467
53
Ag
469
469
497
469
2.852e+39
4.3
1.536e+39
2.3
4.388e+39
6.6
54
Au
497
497
498
498
55
Bg
498
498
516
526
9.956e+38
1.5
1.355e+39
2.1
2.350e+39
3.6
56
Bu
526
526
528
528
57
Ag
528
528
529
535
1.116e+39
1.7
8.128e+38
1.2
1.928e+39
2.9
58
Au
539
542
539
543
59
Bg
546
546
546
546
8.013e+38
1.2
1.182e+39
1.8
1.983e+39
3.0
60
Au
558
558
558
562
61
Bu
562
562
563
570
62
Ag
573
573
573
573
2.190e+39
3.3
2.594e+39
3.9
4.783e+39
7.2
63
Bg
581
581
581
581
4.961e+38
0.8
8.296e+38
1.3
1.326e+39
2.0
64
Bu
605
605
605
605
65
Bg
635
635
635
635
1.324e+39
2.0
2.029e+39
3.1
3.353e+39
5.1
66
Ag
647
647
647
647
3.909e+39
5.9
1.173e+39
1.8
5.082e+39
7.7
67
Bu
657
657
658
657
68
Au
659
660
659
659
69
Bg
668
668
668
668
1.774e+37
0.0
2.155e+37
0.0
3.929e+37
0.1
70
Bu
670
670
672
670
71
Ag
680
680
680
680
3.173e+40
48.1
3.329e+38
0.5
3.206e+40
48.6
72
Au
685
689
685
686
73
Bg
744
744
744
744
2.427e+38
0.4
4.081e+38
0.6
6.508e+38
1.0
74
Bu
759
759
767
759
75
Au
767
767
769
771
76
Ag
805
805
805
805
1.479e+39
2.2
1.390e+39
2.1
2.869e+39
4.3
77
Bu
826
826
837
826
78
Bg
839
839
839
839
2.433e+38
0.4
4.104e+38
0.6
6.536e+38
1.0
79
Ag
840
840
840
840
3.367e+38
0.5
3.746e+38
0.6
7.112e+38
1.1
80
Au
846
846
846
875
81
Ag
883
883
883
883
3.165e+39
4.8
2.401e+39
3.6
5.565e+39
8.4
82
Au
908
911
908
912
83
Ag
912
912
912
925
1.254e+40
19.0
3.042e+38
0.5
1.284e+40
19.5
84
Bg
925
925
925
928
1.011e+38
0.2
1.280e+38
0.2
2.291e+38
0.3
85
Bu
928
928
932
933
86
Ag
933
933
933
942
3.499e+39
5.3
5.103e+37
0.1
3.550e+39
5.4
87
Bu
942
942
944
944
88
Au
944
947
947
947
89
Bg
947
957
957
974
3.487e+38
0.5
4.099e+38
0.6
7.586e+38
1.1
90
Ag
975
975
975
975
6.261e+39
9.5
2.452e+38
0.4
6.507e+39
9.9
91
Bu
976
976
979
976
92
Au
979
990
1008
986
93
Bg
1008
1008
1011
1008
5.439e+38
0.8
7.677e+38
1.2
1.312e+39
2.0
94
Bg
1017
1017
1017
1017
1.121e+38
0.2
1.386e+38
0.2
2.507e+38
0.4
95
Au
1018
1019
1018
1019
96
Bu
1019
1055
1052
1040
97
Bu
1055
1058
1058
1055
98
Ag
1058
1062
1062
1058
1.253e+40
19.0
1.161e+39
1.8
1.369e+40
20.7
99
Bg
1062
1063
1075
1062
2.593e+39
3.9
3.640e+39
5.5
6.233e+39
9.4
100
Au
1075
1139
1129
1088
101
Au
1150
1151
1150
1157
102
Bu
1157
1157
1162
1185
103
Ag
1185
1185
1185
1189
1.053e+40
15.9
6.400e+39
9.7
1.693e+40
25.6
104
Bg
1215
1215
1215
1215
6.369e+38
1.0
7.732e+38
1.2
1.410e+39
2.1
105
Au
3422
3422
3422
3422
106
Au
3422
3422
3422
3423
6.344e+40
96.1
2.591e+39
3.9
6.603e+40
100.0
107
Bg
3423
3423
3423
3427
4.114e+39
6.2
5.948e+39
9.0
1.006e+40
15.2
108
Bu
3427
3427
3429
3430
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.