-    PUCHERITE     -    BiVO4

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. Unstable structure. 

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:  60  Pnca 
Lattice parameters (Å):  5.3190  5.0500  12.0110 
Angles (°):  90  90  90 

Symmetry (theoretical): 

Space group:  60  Pnca 
Lattice parameters (Å):  4.8474  4.9709  11.9083 
Angles (°):  90  90  90 

Cell contents: 

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

Atomic positions (theoretical):

Bi:  0.2500  0.0000  0.1117 
V:  0.2500  0.0000  0.3959 
O:  0.9246  0.7583  0.0315 
O:  0.9539  0.3447  0.1929 
Bi:  0.7500  0.5000  0.3883 
V:  0.7500  0.5000  0.1041 
O:  0.4246  0.7417  0.4685 
O:  0.4539  0.1553  0.3071 
O:  0.5754  0.2417  0.0315 
O:  0.5461  0.6553  0.1929 
O:  0.0754  0.2583  0.4685 
O:  0.0461  0.8447  0.3071 
Bi:  0.7500  0.0000  0.8883 
V:  0.7500  0.0000  0.6041 
O:  0.0754  0.2417  0.9685 
O:  0.0461  0.6553  0.8071 
Bi:  0.2500  0.5000  0.6117 
V:  0.2500  0.5000  0.8959 
O:  0.5754  0.2583  0.5315 
O:  0.5461  0.8447  0.6929 
O:  0.4246  0.7583  0.9685 
O:  0.4539  0.3447  0.8071 
O:  0.9246  0.7417  0.5315 
O:  0.9539  0.1553  0.6929 
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
B2u
-132
-132
-129
-132
2
B3g
-120
-120
-120
-120
3
Ag
-107
-107
-107
-107
4
B3u
-95
-94
-95
-95
5
Au
-68
-68
-68
-68
6
B2g
-60
-60
-60
-60
7
Ac
0
0
0
0
8
Ac
0
0
0
0
9
Ac
0
0
0
0
10
B2u
15
15
27
15
11
B3u
62
71
62
62
12
B3g
71
72
71
71
2.387e+40
0.6
3.283e+40
0.8
5.670e+40
1.5
13
Au
74
74
74
74
14
B2g
79
79
79
79
7.507e+38
0.0
1.032e+39
0.0
1.783e+39
0.0
15
B3u
91
91
91
91
16
B3g
91
101
91
91
3.275e+39
0.1
4.503e+39
0.1
7.778e+39
0.2
17
B1g
101
101
101
101
1.094e+41
2.8
1.504e+41
3.8
2.597e+41
6.6
18
B1u
101
102
101
102
19
B2g
102
105
102
105
6.819e+39
0.2
9.376e+39
0.2
1.620e+40
0.4
20
Ag
105
111
105
111
1.666e+41
4.3
2.675e+40
0.7
1.933e+41
4.9
21
B2g
111
111
111
111
3.254e+38
0.0
4.475e+38
0.0
7.729e+38
0.0
22
B2u
111
113
113
113
23
B3g
113
126
123
126
4.354e+40
1.1
5.987e+40
1.5
1.034e+41
2.6
24
B2g
126
129
126
133
7.181e+39
0.2
9.874e+39
0.3
1.706e+40
0.4
25
B1g
140
140
140
140
4.353e+38
0.0
5.986e+38
0.0
1.034e+39
0.0
26
B2u
144
144
148
144
27
Au
148
148
160
148
28
B1u
160
160
164
164
29
B3u
164
173
165
176
30
B2u
176
176
179
179
31
Ag
179
179
189
189
4.346e+41
11.1
1.422e+41
3.6
5.768e+41
14.8
32
B3u
189
192
192
191
33
B3g
192
203
203
192
2.181e+40
0.6
2.999e+40
0.8
5.181e+40
1.3
34
B1g
203
209
263
203
35
B1u
264
264
264
270
36
B3u
270
283
270
283
37
B2u
283
284
284
284
38
Au
284
295
293
295
39
Ag
318
318
318
318
3.053e+41
7.8
2.022e+41
5.2
5.075e+41
13.0
40
B2g
324
324
324
324
3.262e+39
0.1
4.485e+39
0.1
7.747e+39
0.2
41
B1g
334
334
334
334
6.248e+40
1.6
8.591e+40
2.2
1.484e+41
3.8
42
B2g
336
336
336
336
43
B3g
336
336
336
336
4.530e+39
0.1
6.228e+39
0.2
1.076e+40
0.3
44
B3g
340
340
340
340
3.065e+40
0.8
4.215e+40
1.1
7.281e+40
1.9
45
B2u
359
359
362
359
46
B3u
362
368
364
362
47
Ag
368
377
368
368
8.355e+41
21.4
6.024e+41
15.4
1.438e+42
36.8
48
B1g
377
395
377
377
1.976e+39
0.1
2.717e+39
0.1
4.693e+39
0.1
49
Au
395
398
395
395
50
B1u
398
423
398
414
51
Ag
434
434
434
434
1.238e+40
0.3
6.550e+39
0.2
1.893e+40
0.5
52
B1g
435
435
435
435
5.660e+38
0.0
7.782e+38
0.0
1.344e+39
0.0
53
B3g
449
449
449
449
7.965e+39
0.2
1.095e+40
0.3
1.892e+40
0.5
54
B2g
457
457
457
457
1.394e+40
0.4
1.917e+40
0.5
3.312e+40
0.8
55
B1u
531
531
531
547
56
Au
547
547
547
555
57
B3u
807
808
807
807
58
B2u
808
842
842
808
59
B1u
842
844
847
847
60
Ag
847
847
854
854
2.195e+41
5.6
1.707e+40
0.4
2.366e+41
6.1
61
B2g
854
854
856
856
4.118e+40
1.1
5.662e+40
1.4
9.780e+40
2.5
62
B3g
856
856
856
856
7.037e+39
0.2
9.676e+39
0.2
1.671e+40
0.4
63
B1g
856
856
876
876
5.086e+40
1.3
6.994e+40
1.8
1.208e+41
3.1
64
Au
876
876
881
879
65
B3u
1019
1022
1019
1019
66
B3g
1022
1024
1022
1022
2.969e+39
0.1
4.083e+39
0.1
7.052e+39
0.2
67
B2u
1024
1027
1027
1024
68
B2g
1027
1063
1063
1027
9.509e+38
0.0
1.308e+39
0.0
2.258e+39
0.1
69
B1u
1063
1086
1090
1090
70
Ag
1090
1090
1093
1094
3.885e+42
99.4
2.411e+40
0.6
3.909e+42
100.0
71
Au
1094
1094
1094
1098
72
B1g
1098
1098
1098
1103
2.697e+41
6.9
3.708e+41
9.5
6.405e+41
16.4
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.