-    EULYTINE     -    Bi4(SiO3)3

The crystal structure is fully relaxed (both unit cell parameters and atomic positions under symmetry constraints) starting from an experimental structure similar to the one reported in 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:  220  I-43d 
Lattice parameters (Å):  10.2867  10.2867  10.2867 
Angles (°):  90  90  90 

Symmetry (theoretical): 

Space group:  220  I-43d 
Lattice parameters (Å):  8.6317  8.6317  8.6317 
Angles (°):  109.47  109.47  109.47 

Cell contents: 

Number of atoms:  38 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Bi:  0.1613  0.1613  0.1613 
Si:  0.2500  0.6250  0.3750 
O:  0.4161  0.3484  0.1907 
Si:  0.3750  0.2500  0.6250 
O:  0.1907  0.4161  0.3484 
Bi:  0.5000  0.0000  0.3387 
Si:  0.7500  0.8750  0.1250 
O:  0.6577  0.2254  0.3093 
Bi:  0.0000  0.3387  0.5000 
O:  0.8423  0.1516  0.5676 
Bi:  0.6613  0.6613  0.6613 
Si:  0.1250  0.7500  0.8750 
O:  0.8484  0.9161  0.6907 
Si:  0.6250  0.3750  0.2500 
O:  0.3484  0.1907  0.4161 
Bi:  0.3387  0.5000  0.0000 
O:  0.3093  0.6577  0.2254 
O:  0.5676  0.8423  0.1516 
Si:  0.8750  0.1250  0.7500 
O:  0.6907  0.8484  0.9161 
O:  0.0839  0.2746  0.9324 
Bi:  0.5000  0.0000  0.8387 
O:  0.7254  0.1577  0.8093 
O:  0.9324  0.0839  0.2746 
Bi:  0.0000  0.8387  0.5000 
O:  0.7746  0.5839  0.4324 
O:  0.9161  0.6907  0.8484 
Bi:  0.8387  0.5000  0.0000 
O:  0.6516  0.3423  0.0676 
O:  0.2254  0.3093  0.6577 
O:  0.1516  0.5676  0.8423 
O:  0.8093  0.7254  0.1577 
O:  0.2746  0.9324  0.0839 
O:  0.4324  0.7746  0.5839 
O:  0.0676  0.6516  0.3423 
O:  0.3423  0.0676  0.6516 
O:  0.1577  0.8093  0.7254 
O:  0.5839  0.4324  0.7746 
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
T1
0
0
0
0
2
T1
0
0
0
0
3
T1
0
0
0
0
4
T2
58
58
0
0
5
T2
58
58
0
0
6
T2
58
58
0
0
7
T1
75
75
0
0
4.863e+38
0.3
6.687e+38
0.4
1.155e+39
0.6
8
T1
75
75
0
0
4.863e+38
0.3
6.687e+38
0.4
1.155e+39
0.6
9
T1
75
76
0
0
4.863e+38
0.3
6.686e+38
0.4
1.155e+39
0.6
10
A2
87
87
0
0
11
T2
91
91
0
0
12
T2
91
91
0
0
13
T2
91
91
0
0
14
A1
100
100
0
0
1.613e+41
85.1
6.413e+28
0.0
1.613e+41
85.1
15
E
105
105
0
0
6.233e+38
0.3
4.675e+38
0.2
1.091e+39
0.6
16
E
105
105
0
0
6.231e+38
0.3
4.670e+38
0.2
1.090e+39
0.6
17
T2
109
109
0
0
18
T2
109
109
0
0
19
T2
109
109
0
0
20
T1
113
113
0
0
4.833e+39
2.5
6.646e+39
3.5
1.148e+40
6.1
21
T1
113
113
0
0
4.833e+39
2.5
6.646e+39
3.5
1.148e+40
6.1
22
T1
113
113
0
0
4.833e+39
2.5
6.646e+39
3.5
1.148e+40
6.1
23
T2
131
131
0
0
24
T2
131
131
0
0
25
T2
131
131
0
0
26
E
143
143
0
0
1.309e+40
6.9
9.815e+39
5.2
2.290e+40
12.1
27
E
143
143
0
0
1.309e+40
6.9
9.815e+39
5.2
2.290e+40
12.1
28
E
156
156
0
0
3.127e+39
1.6
2.345e+39
1.2
5.472e+39
2.9
29
E
156
156
0
0
3.127e+39
1.6
2.345e+39
1.2
5.472e+39
2.9
30
T1
162
162
0
0
1.347e+39
0.7
1.852e+39
1.0
3.198e+39
1.7
31
T1
162
162
0
0
1.347e+39
0.7
1.852e+39
1.0
3.198e+39
1.7
32
T1
162
162
0
0
1.347e+39
0.7
1.852e+39
1.0
3.198e+39
1.7
33
T2
174
174
0
0
34
T2
174
174
0
0
35
T2
174
174
0
0
36
T1
184
184
0
0
1.286e+38
0.1
1.768e+38
0.1
3.054e+38
0.2
37
T1
184
184
0
0
1.286e+38
0.1
1.768e+38
0.1
3.054e+38
0.2
38
T1
184
206
0
0
1.286e+38
0.1
1.768e+38
0.1
3.054e+38
0.2
39
A1
206
208
0
0
1.896e+41
100.0
5.724e+27
0.0
1.896e+41
100.0
40
T2
208
208
0
0
41
T2
208
208
0
0
42
T2
208
213
0
0
43
T1
220
220
0
0
9.372e+38
0.5
1.289e+39
0.7
2.226e+39
1.2
44
T1
220
220
0
0
9.372e+38
0.5
1.289e+39
0.7
2.226e+39
1.2
45
T1
220
262
0
0
9.372e+38
0.5
1.289e+39
0.7
2.226e+39
1.2
46
T2
266
266
0
0
47
T2
266
266
0
0
48
T2
266
266
0
0
49
T2
281
281
0
0
50
T2
281
281
0
0
51
T2
281
281
0
0
52
T1
291
291
0
0
1.286e+39
0.7
1.769e+39
0.9
3.055e+39
1.6
53
T1
291
291
0
0
1.286e+39
0.7
1.769e+39
0.9
3.055e+39
1.6
54
T1
291
304
0
0
1.286e+39
0.7
1.769e+39
0.9
3.055e+39
1.6
55
E
312
312
0
0
5.082e+38
0.3
3.812e+38
0.2
8.894e+38
0.5
56
E
312
312
0
0
5.082e+38
0.3
3.812e+38
0.2
8.894e+38
0.5
57
T1
321
321
0
0
4.040e+39
2.1
5.555e+39
2.9
9.594e+39
5.1
58
T1
321
321
0
0
4.040e+39
2.1
5.555e+39
2.9
9.594e+39
5.1
59
T1
321
322
0
0
4.040e+39
2.1
5.555e+39
2.9
9.594e+39
5.1
60
A2
322
324
0
0
61
A2
332
332
0
0
62
E
347
347
0
0
8.881e+39
4.7
6.661e+39
3.5
1.554e+40
8.2
63
E
347
347
0
0
8.881e+39
4.7
6.661e+39
3.5
1.554e+40
8.2
64
T1
366
366
0
0
1.639e+36
0.0
2.253e+36
0.0
3.892e+36
0.0
65
T1
366
366
0
0
1.639e+36
0.0
2.253e+36
0.0
3.892e+36
0.0
66
T1
366
387
0
0
1.639e+36
0.0
2.253e+36
0.0
3.892e+36
0.0
67
A1
408
408
0
0
1.700e+41
89.7
1.485e+28
0.0
1.700e+41
89.7
68
T2
427
427
0
0
69
T2
427
427
0
0
70
T2
427
427
0
0
71
E
446
446
0
0
5.285e+39
2.8
3.964e+39
2.1
9.248e+39
4.9
72
E
446
446
0
0
5.285e+39
2.8
3.964e+39
2.1
9.248e+39
4.9
73
T1
473
473
0
0
8.973e+38
0.5
1.234e+39
0.7
2.131e+39
1.1
74
T1
473
473
0
0
8.973e+38
0.5
1.234e+39
0.7
2.131e+39
1.1
75
T1
473
483
0
0
8.973e+38
0.5
1.234e+39
0.7
2.131e+39
1.1
76
A2
483
490
0
0
77
E
490
490
0
0
6.102e+38
0.3
4.577e+38
0.2
1.068e+39
0.6
78
E
490
497
0
0
6.102e+38
0.3
4.577e+38
0.2
1.068e+39
0.6
79
T1
500
500
0
0
2.332e+39
1.2
3.207e+39
1.7
5.539e+39
2.9
80
T1
500
500
0
0
2.332e+39
1.2
3.207e+39
1.7
5.539e+39
2.9
81
T1
500
502
0
0
2.332e+39
1.2
3.207e+39
1.7
5.539e+39
2.9
82
T2
508
508
0
0
83
T2
508
508
0
0
84
T2
508
508
0
0
85
T1
538
538
0
0
8.595e+38
0.5
1.182e+39
0.6
2.041e+39
1.1
86
T1
538
538
0
0
8.595e+38
0.5
1.182e+39
0.6
2.041e+39
1.1
87
T1
538
554
0
0
8.595e+38
0.5
1.182e+39
0.6
2.041e+39
1.1
88
T2
554
554
0
0
89
T2
554
554
0
0
90
T2
554
555
0
0
91
T1
881
881
0
0
1.049e+37
0.0
1.442e+37
0.0
2.492e+37
0.0
92
T1
881
881
0
0
1.049e+37
0.0
1.442e+37
0.0
2.492e+37
0.0
93
T1
881
887
0
0
1.049e+37
0.0
1.442e+37
0.0
2.492e+37
0.0
94
T2
887
887
0
0
95
T2
887
887
0
0
96
T2
887
889
0
0
97
E
889
889
0
0
6.834e+39
3.6
5.125e+39
2.7
1.196e+40
6.3
98
E
889
889
0
0
6.834e+39
3.6
5.125e+39
2.7
1.196e+40
6.3
99
A1
889
889
0
0
5.519e+38
0.3
2.698e+30
0.0
5.519e+38
0.3
100
T1
902
902
0
0
9.834e+36
0.0
1.352e+37
0.0
2.336e+37
0.0
101
T1
902
902
0
0
9.834e+36
0.0
1.352e+37
0.0
2.336e+37
0.0
102
T1
902
903
0
0
9.834e+36
0.0
1.352e+37
0.0
2.336e+37
0.0
103
T2
903
903
0
0
104
T2
903
903
0
0
105
T2
903
908
0
0
106
E
908
908
0
0
7.528e+38
0.4
5.646e+38
0.3
1.317e+39
0.7
107
E
908
947
0
0
7.528e+38
0.4
5.646e+38
0.3
1.317e+39
0.7
108
T2
947
947
0
0
109
T2
947
947
0
0
110
T2
947
957
0
0
111
T1
957
957
0
0
5.727e+38
0.3
7.875e+38
0.4
1.360e+39
0.7
112
T1
957
957
0
0
5.727e+38
0.3
7.875e+38
0.4
1.360e+39
0.7
113
T1
957
988
0
0
5.727e+38
0.3
7.875e+38
0.4
1.360e+39
0.7
114
A2
988
1002
0
0
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.