The material structure described by BaV3O8 crystallizes in the monoclinic P2_1/m space group. Ba(1) is bonded in a 12-coordinate geometry to one O(4), two equivalent O(2), two equivalent O(6), three equivalent O(5), and four equivalent O(1) atoms. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(4), one O(6), and two equivalent O(2) atoms to form VO4 tetrahedra that share corners with two equivalent V(3)O6 octahedra and  a cornercorner with one V(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 21°. In the second V site, V(2) is bonded to one O(3), one O(6), and two equivalent O(1) atoms to form VO4 tetrahedra that share corners with three equivalent V(3)O6 octahedra and  a cornercorner with one V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 31-43°. In the third V site, V(3) is bonded to one O(3), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing VO6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one V(2), and one V(3) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one V(1), and one V(3) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ba(1) and one V(1) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to three equivalent Ba(1) and one V(3) atom. In the sixth O site, O(6) is bonded in a linear geometry to two equivalent Ba(1), one V(1), and one V(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaV3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.543
_cell_length_b   7.443
_cell_length_c   8.245
_cell_angle_alpha   72.879
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   325.120
_cell_formula_units_Z   2
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  0.250  0.785  0.903  1.0
  Ba  Ba1  1  0.750  0.215  0.097  1.0
  V  V2  1  0.750  0.072  0.636  1.0
  V  V3  1  0.250  0.416  0.319  1.0
  V  V4  1  0.250  0.294  0.781  1.0
  V  V5  1  0.750  0.584  0.681  1.0
  V  V6  1  0.750  0.706  0.219  1.0
  V  V7  1  0.250  0.928  0.364  1.0
  O  O8  1  0.502  0.475  0.800  1.0
  O  O9  1  0.998  0.475  0.800  1.0
  O  O10  1  0.997  0.866  0.273  1.0
  O  O11  1  0.250  0.432  0.514  1.0
  O  O12  1  0.750  0.171  0.430  1.0
  O  O13  1  0.002  0.525  0.200  1.0
  O  O14  1  0.250  0.173  0.985  1.0
  O  O15  1  0.750  0.819  0.687  1.0
  O  O16  1  0.503  0.866  0.273  1.0
  O  O17  1  0.498  0.525  0.200  1.0
  O  O18  1  0.750  0.827  0.015  1.0
  O  O19  1  0.750  0.568  0.486  1.0
  O  O20  1  0.497  0.134  0.727  1.0
  O  O21  1  0.250  0.829  0.570  1.0
  O  O22  1  0.003  0.134  0.727  1.0
  O  O23  1  0.250  0.181  0.313  1.0
[/CIF]
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The material structure described by BaV3O8 crystallizes in the monoclinic P2_1/m space group. Ba(1) is bonded in a 12-coordinate geometry to one O(4), two equivalent O(2), two equivalent O(6), three equivalent O(5), and four equivalent O(1) atoms. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(4), one O(6), and two equivalent O(2) atoms to form VO4 tetrahedra that share corners with two equivalent V(3)O6 octahedra and  a cornercorner with one V(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 21°. In the second V site, V(2) is bonded to one O(3), one O(6), and two equivalent O(1) atoms to form VO4 tetrahedra that share corners with three equivalent V(3)O6 octahedra and  a cornercorner with one V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 31-43°. In the third V site, V(3) is bonded to one O(3), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing VO6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one V(2), and one V(3) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one V(1), and one V(3) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ba(1) and one V(1) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to three equivalent Ba(1) and one V(3) atom. In the sixth O site, O(6) is bonded in a linear geometry to two equivalent Ba(1), one V(1), and one V(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaV3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.543
_cell_length_b   7.443
_cell_length_c   8.245
_cell_angle_alpha   72.879
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   325.120
_cell_formula_units_Z   2
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  0.250  0.785  0.903  1.0
  Ba  Ba1  1  0.750  0.215  0.097  1.0
  V  V2  1  0.750  0.072  0.636  1.0
  V  V3  1  0.250  0.416  0.319  1.0
  V  V4  1  0.250  0.294  0.781  1.0
  V  V5  1  0.750  0.584  0.681  1.0
  V  V6  1  0.750  0.706  0.219  1.0
  V  V7  1  0.250  0.928  0.364  1.0
  O  O8  1  0.502  0.475  0.800  1.0
  O  O9  1  0.998  0.475  0.800  1.0
  O  O10  1  0.997  0.866  0.273  1.0
  O  O11  1  0.250  0.432  0.514  1.0
  O  O12  1  0.750  0.171  0.430  1.0
  O  O13  1  0.002  0.525  0.200  1.0
  O  O14  1  0.250  0.173  0.985  1.0
  O  O15  1  0.750  0.819  0.687  1.0
  O  O16  1  0.503  0.866  0.273  1.0
  O  O17  1  0.498  0.525  0.200  1.0
  O  O18  1  0.750  0.827  0.015  1.0
  O  O19  1  0.750  0.568  0.486  1.0
  O  O20  1  0.497  0.134  0.727  1.0
  O  O21  1  0.250  0.829  0.570  1.0
  O  O22  1  0.003  0.134  0.727  1.0
  O  O23  1  0.250  0.181  0.313  1.0
[/CIF]
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