The compound described by BiVO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 30-32°. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 30-32°. Bi(1) is bonded in a 8-coordinate geometry to two equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to one V(1), one V(2), and two equivalent Bi(1) atoms to form distorted corner-sharing OV2Bi2 tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to one V(1), one V(2), and three equivalent Bi(1) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to one V(1), one V(2), and three equivalent Bi(1) atoms. is represented by the CIF file [CIF]
data_VBiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.413
_cell_length_b   5.635
_cell_length_c   7.830
_cell_angle_alpha   90.001
_cell_angle_beta   90.397
_cell_angle_gamma   89.998
_symmetry_Int_Tables_number   1
_cell_volume   238.850
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  V  V0  1  1.000  0.500  0.500  1.0
  V  V1  1  1.000  0.500  0.000  1.0
  V  V2  1  0.500  0.000  0.500  1.0
  V  V3  1  0.500  0.000  0.000  1.0
  Bi  Bi4  1  0.010  0.952  0.747  1.0
  Bi  Bi5  1  0.490  0.452  0.753  1.0
  Bi  Bi6  1  0.510  0.548  0.247  1.0
  Bi  Bi7  1  0.990  0.048  0.253  1.0
  O  O8  1  0.096  0.473  0.246  1.0
  O  O9  1  0.197  0.201  0.955  1.0
  O  O10  1  0.188  0.201  0.545  1.0
  O  O11  1  0.312  0.701  0.955  1.0
  O  O12  1  0.303  0.701  0.545  1.0
  O  O13  1  0.404  0.973  0.254  1.0
  O  O14  1  0.596  0.027  0.746  1.0
  O  O15  1  0.697  0.299  0.455  1.0
  O  O16  1  0.688  0.299  0.045  1.0
  O  O17  1  0.812  0.799  0.455  1.0
  O  O18  1  0.803  0.799  0.045  1.0
  O  O19  1  0.904  0.527  0.754  1.0
[/CIF]
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The compound described by BiVO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 30-32°. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 30-32°. Bi(1) is bonded in a 8-coordinate geometry to two equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to one V(1), one V(2), and two equivalent Bi(1) atoms to form distorted corner-sharing OV2Bi2 tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to one V(1), one V(2), and three equivalent Bi(1) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to one V(1), one V(2), and three equivalent Bi(1) atoms. is represented by the CIF file [CIF]
data_VBiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.413
_cell_length_b   5.635
_cell_length_c   7.830
_cell_angle_alpha   90.001
_cell_angle_beta   90.397
_cell_angle_gamma   89.998
_symmetry_Int_Tables_number   1
_cell_volume   238.850
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  V  V0  1  1.000  0.500  0.500  1.0
  V  V1  1  1.000  0.500  0.000  1.0
  V  V2  1  0.500  0.000  0.500  1.0
  V  V3  1  0.500  0.000  0.000  1.0
  Bi  Bi4  1  0.010  0.952  0.747  1.0
  Bi  Bi5  1  0.490  0.452  0.753  1.0
  Bi  Bi6  1  0.510  0.548  0.247  1.0
  Bi  Bi7  1  0.990  0.048  0.253  1.0
  O  O8  1  0.096  0.473  0.246  1.0
  O  O9  1  0.197  0.201  0.955  1.0
  O  O10  1  0.188  0.201  0.545  1.0
  O  O11  1  0.312  0.701  0.955  1.0
  O  O12  1  0.303  0.701  0.545  1.0
  O  O13  1  0.404  0.973  0.254  1.0
  O  O14  1  0.596  0.027  0.746  1.0
  O  O15  1  0.697  0.299  0.455  1.0
  O  O16  1  0.688  0.299  0.045  1.0
  O  O17  1  0.812  0.799  0.455  1.0
  O  O18  1  0.803  0.799  0.045  1.0
  O  O19  1  0.904  0.527  0.754  1.0
[/CIF]
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