-    ROOSEVELTITE     -    BiAsO4

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/n 
Lattice parameters (Å):  6.8790  7.1590  6.7320 
Angles (°):  90  104.84  90 

Symmetry (theoretical): 

Space group:  14  P2_1/n 
Lattice parameters (Å):  6.7725  7.3641  6.6820 
Angles (°):  90  105.92  90 

Cell contents: 

Number of atoms:  24 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Bi:  0.2835  0.1190  0.0857 
As:  0.2952  0.1699  0.6080 
O:  0.2628  0.0186  0.4124 
O:  0.3908  0.3648  0.5305 
O:  0.4733  0.0967  0.8331 
O:  0.1026  0.2115  0.7185 
Bi:  0.2165  0.6190  0.4143 
As:  0.2048  0.6699  0.8920 
O:  0.2372  0.5186  0.0876 
O:  0.1092  0.8648  0.9695 
O:  0.0267  0.5967  0.6669 
O:  0.3974  0.7115  0.7815 
Bi:  0.7165  0.8810  0.9143 
As:  0.7048  0.8301  0.3920 
O:  0.7372  0.9814  0.5876 
O:  0.6092  0.6352  0.4695 
O:  0.5267  0.9033  0.1669 
O:  0.8974  0.7885  0.2815 
Bi:  0.7835  0.3810  0.5857 
As:  0.7952  0.3301  0.1080 
O:  0.7628  0.4814  0.9124 
O:  0.8908  0.1352  0.0305 
O:  0.9733  0.4033  0.3331 
O:  0.6026  0.2885  0.2185 
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
54
54
54
54
1.096e+40
1.9
5.097e+39
0.9
1.606e+40
2.8
5
Au
57
57
60
57
6
Bg
62
62
62
62
2.522e+39
0.4
4.063e+39
0.7
6.585e+39
1.1
7
Au
65
65
65
65
8
Bu
66
78
66
74
9
Ag
78
81
78
78
2.443e+40
4.3
1.250e+40
2.2
3.694e+40
6.4
10
Bg
81
87
81
81
2.112e+39
0.4
3.364e+39
0.6
5.476e+39
1.0
11
Ag
91
91
91
91
1.429e+41
24.9
7.098e+39
1.2
1.500e+41
26.2
12
Bg
92
92
92
92
1.765e+40
3.1
1.877e+40
3.3
3.642e+40
6.4
13
Bu
98
111
98
99
14
Bg
111
120
111
111
5.708e+39
1.0
6.984e+39
1.2
1.269e+40
2.2
15
Ag
121
121
121
121
1.216e+41
21.2
1.099e+40
1.9
1.326e+41
23.2
16
Au
122
122
123
122
17
Bu
123
125
123
123
18
Au
125
131
131
125
19
Ag
131
132
132
131
3.070e+40
5.4
7.267e+39
1.3
3.797e+40
6.6
20
Bg
132
139
137
132
8.843e+38
0.2
1.012e+39
0.2
1.897e+39
0.3
21
Bu
143
146
143
146
22
Au
146
153
156
151
23
Bu
156
160
160
160
24
Bg
160
163
163
163
1.889e+40
3.3
2.669e+40
4.7
4.558e+40
8.0
25
Ag
163
167
167
167
1.230e+40
2.1
9.158e+39
1.6
2.145e+40
3.7
26
Ag
167
183
174
183
1.155e+41
20.2
1.828e+40
3.2
1.338e+41
23.4
27
Bg
183
183
183
189
7.238e+39
1.3
1.188e+40
2.1
1.912e+40
3.3
28
Au
189
189
190
191
29
Bg
191
191
191
198
1.770e+39
0.3
2.218e+39
0.4
3.988e+39
0.7
30
Bu
201
204
201
218
31
Au
218
218
221
220
32
Bu
221
221
228
235
33
Ag
237
237
237
237
4.430e+40
7.7
1.355e+40
2.4
5.786e+40
10.1
34
Au
239
239
246
239
35
Bg
248
248
248
248
1.204e+40
2.1
1.766e+40
3.1
2.970e+40
5.2
36
Ag
264
264
264
264
2.479e+40
4.3
8.514e+39
1.5
3.330e+40
5.8
37
Au
271
271
272
271
38
Bu
302
306
302
303
39
Ag
306
314
306
306
5.638e+40
9.8
7.505e+39
1.3
6.388e+40
11.2
40
Au
314
315
315
314
41
Bg
315
315
331
315
1.666e+40
2.9
1.886e+40
3.3
3.552e+40
6.2
42
Ag
331
331
333
331
1.873e+41
32.7
3.461e+40
6.0
2.219e+41
38.7
43
Bu
333
333
342
353
44
Bg
359
359
359
359
2.297e+39
0.4
3.790e+39
0.7
6.087e+39
1.1
45
Ag
367
367
367
367
4.306e+40
7.5
6.725e+39
1.2
4.978e+40
8.7
46
Au
374
374
382
374
47
Bu
382
392
388
385
48
Ag
392
392
392
392
9.398e+40
16.4
3.749e+40
6.5
1.315e+41
23.0
49
Bg
396
396
396
396
1.582e+40
2.8
2.668e+40
4.7
4.249e+40
7.4
50
Bu
397
412
397
412
51
Au
412
425
417
425
52
Bg
425
432
425
431
2.412e+39
0.4
2.572e+39
0.4
4.985e+39
0.9
53
Ag
432
444
432
432
2.632e+40
4.6
1.841e+40
3.2
4.474e+40
7.8
54
Bu
444
452
444
452
55
Bg
452
456
452
456
9.850e+38
0.2
1.416e+39
0.2
2.401e+39
0.4
56
Au
456
467
461
481
57
Au
710
710
715
710
58
Bu
715
728
733
738
59
Ag
739
739
739
739
2.234e+40
3.9
4.624e+39
0.8
2.697e+40
4.7
60
Bg
756
756
756
756
1.188e+39
0.2
1.850e+39
0.3
3.038e+39
0.5
61
Au
756
756
760
756
1.170e+39
0.2
1.823e+39
0.3
2.993e+39
0.5
62
Bu
760
764
764
763
63
Ag
764
769
789
764
5.673e+40
9.9
2.901e+40
5.1
8.575e+40
15.0
64
Bg
789
789
789
789
7.085e+39
1.2
9.831e+39
1.7
1.692e+40
3.0
65
Au
791
791
793
791
66
Bu
793
794
797
795
67
Bg
797
797
797
797
8.990e+39
1.6
1.140e+40
2.0
2.039e+40
3.6
68
Ag
797
797
810
797
5.188e+41
90.6
5.401e+40
9.4
5.728e+41
100.0
69
Ag
811
811
811
811
5.093e+41
88.9
2.871e+40
5.0
5.380e+41
93.9
70
Bu
812
817
812
817
71
Bg
817
821
817
821
5.966e+40
10.4
6.345e+40
11.1
1.231e+41
21.5
72
Au
821
854
843
870
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.