- 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:	3
Chemical composition:	0

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:

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	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 ⊥