The material structure described by BaVO3 is (Cubic) Perovskite-like structured and crystallizes in the trigonal P-3m1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to three equivalent O(2) and nine equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(3)O12 cuboctahedra, corners with six equivalent Ba(1)O12 cuboctahedra, corners with three equivalent V(3)O6 octahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(2)O12 cuboctahedra,  a faceface with one V(2)O6 octahedra, faces with three equivalent V(1)O6 octahedra, and faces with three equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. In the second Ba site, Ba(2) is bonded to three equivalent O(1), three equivalent O(3), and six equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with nine equivalent Ba(2)O12 cuboctahedra, corners with three equivalent V(1)O6 octahedra, faces with three equivalent Ba(3)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with three equivalent V(3)O6 octahedra, and faces with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. In the third Ba site, Ba(3) is bonded to six equivalent O(2) and six equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(3)O12 cuboctahedra, faces with six equivalent Ba(2)O12 cuboctahedra, faces with two equivalent V(3)O6 octahedra, and faces with six equivalent V(2)O6 octahedra. There are three inequivalent V sites. In the first V site, V(1) is bonded to six equivalent O(1) atoms to form VO6 octahedra that share corners with six equivalent Ba(2)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, and faces with two equivalent V(3)O6 octahedra. In the second V site, V(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form VO6 octahedra that share corners with three equivalent V(2)O6 octahedra, corners with three equivalent V(3)O6 octahedra,  a faceface with one Ba(1)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra, and faces with four equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the third V site, V(3) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted VO6 octahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with three equivalent V(2)O6 octahedra,  a faceface with one Ba(3)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, and  a faceface with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Ba(2), three equivalent Ba(1), one V(1), and one V(3) atom. In the second O site, O(2) is bonded in a distorted linear geometry to one Ba(1), one Ba(3), two equivalent Ba(2), one V(2), and one V(3) atom. In the third O site, O(3) is bonded in a distorted linear geometry to two equivalent Ba(2), two equivalent Ba(3), and two equivalent V(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaVO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.778
_cell_length_b   5.778
_cell_length_c   11.741
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   339.453
_cell_formula_units_Z   5
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
  Ba  Ba0  1  0.667  0.333  0.594  1.0
  Ba  Ba1  1  0.333  0.667  0.406  1.0
  Ba  Ba2  1  0.667  0.333  0.210  1.0
  Ba  Ba3  1  0.333  0.667  0.790  1.0
  Ba  Ba4  1  0.000  0.000  0.000  1.0
  V  V5  1  0.000  0.000  0.500  1.0
  V  V6  1  0.667  0.333  0.908  1.0
  V  V7  1  0.333  0.667  0.092  1.0
  V  V8  1  0.000  0.000  0.277  1.0
  V  V9  1  0.000  0.000  0.723  1.0
  O  O10  1  0.850  0.150  0.399  1.0
  O  O11  1  0.850  0.700  0.399  1.0
  O  O12  1  0.300  0.150  0.399  1.0
  O  O13  1  0.700  0.850  0.601  1.0
  O  O14  1  0.150  0.300  0.601  1.0
  O  O15  1  0.150  0.850  0.601  1.0
  O  O16  1  0.834  0.166  0.800  1.0
  O  O17  1  0.834  0.667  0.800  1.0
  O  O18  1  0.333  0.166  0.800  1.0
  O  O19  1  0.667  0.834  0.200  1.0
  O  O20  1  0.500  0.000  0.000  1.0
  O  O21  1  1.000  0.500  0.000  1.0
  O  O22  1  0.166  0.333  0.200  1.0
  O  O23  1  0.166  0.834  0.200  1.0
  O  O24  1  0.500  0.500  0.000  1.0
[/CIF]
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The material structure described by BaVO3 is (Cubic) Perovskite-like structured and crystallizes in the trigonal P-3m1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to three equivalent O(2) and nine equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(3)O12 cuboctahedra, corners with six equivalent Ba(1)O12 cuboctahedra, corners with three equivalent V(3)O6 octahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(2)O12 cuboctahedra,  a faceface with one V(2)O6 octahedra, faces with three equivalent V(1)O6 octahedra, and faces with three equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. In the second Ba site, Ba(2) is bonded to three equivalent O(1), three equivalent O(3), and six equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with nine equivalent Ba(2)O12 cuboctahedra, corners with three equivalent V(1)O6 octahedra, faces with three equivalent Ba(3)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with three equivalent V(3)O6 octahedra, and faces with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. In the third Ba site, Ba(3) is bonded to six equivalent O(2) and six equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(3)O12 cuboctahedra, faces with six equivalent Ba(2)O12 cuboctahedra, faces with two equivalent V(3)O6 octahedra, and faces with six equivalent V(2)O6 octahedra. There are three inequivalent V sites. In the first V site, V(1) is bonded to six equivalent O(1) atoms to form VO6 octahedra that share corners with six equivalent Ba(2)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, and faces with two equivalent V(3)O6 octahedra. In the second V site, V(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form VO6 octahedra that share corners with three equivalent V(2)O6 octahedra, corners with three equivalent V(3)O6 octahedra,  a faceface with one Ba(1)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra, and faces with four equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the third V site, V(3) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted VO6 octahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with three equivalent V(2)O6 octahedra,  a faceface with one Ba(3)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, and  a faceface with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Ba(2), three equivalent Ba(1), one V(1), and one V(3) atom. In the second O site, O(2) is bonded in a distorted linear geometry to one Ba(1), one Ba(3), two equivalent Ba(2), one V(2), and one V(3) atom. In the third O site, O(3) is bonded in a distorted linear geometry to two equivalent Ba(2), two equivalent Ba(3), and two equivalent V(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaVO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.778
_cell_length_b   5.778
_cell_length_c   11.741
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   339.453
_cell_formula_units_Z   5
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
  Ba  Ba0  1  0.667  0.333  0.594  1.0
  Ba  Ba1  1  0.333  0.667  0.406  1.0
  Ba  Ba2  1  0.667  0.333  0.210  1.0
  Ba  Ba3  1  0.333  0.667  0.790  1.0
  Ba  Ba4  1  0.000  0.000  0.000  1.0
  V  V5  1  0.000  0.000  0.500  1.0
  V  V6  1  0.667  0.333  0.908  1.0
  V  V7  1  0.333  0.667  0.092  1.0
  V  V8  1  0.000  0.000  0.277  1.0
  V  V9  1  0.000  0.000  0.723  1.0
  O  O10  1  0.850  0.150  0.399  1.0
  O  O11  1  0.850  0.700  0.399  1.0
  O  O12  1  0.300  0.150  0.399  1.0
  O  O13  1  0.700  0.850  0.601  1.0
  O  O14  1  0.150  0.300  0.601  1.0
  O  O15  1  0.150  0.850  0.601  1.0
  O  O16  1  0.834  0.166  0.800  1.0
  O  O17  1  0.834  0.667  0.800  1.0
  O  O18  1  0.333  0.166  0.800  1.0
  O  O19  1  0.667  0.834  0.200  1.0
  O  O20  1  0.500  0.000  0.000  1.0
  O  O21  1  1.000  0.500  0.000  1.0
  O  O22  1  0.166  0.333  0.200  1.0
  O  O23  1  0.166  0.834  0.200  1.0
  O  O24  1  0.500  0.500  0.000  1.0
[/CIF]
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