The crystal structure described by BaVOF4 crystallizes in the orthorhombic Fdd2 space group. Ba(1) is bonded in a 8-coordinate geometry to one O(1), one F(2), two equivalent F(1), two equivalent F(3), and two equivalent F(4) atoms. V(1) is bonded to one O(1), one F(1), one F(3), one F(4), and two equivalent F(2) atoms to form distorted corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles are 51°. O(1) is bonded in a single-bond geometry to one Ba(1) and one V(1) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba(1) and one V(1) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Ba(1) and two equivalent V(1) atoms. In the third F site, F(3) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one V(1) atom. In the fourth F site, F(4) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one V(1) atom. is represented by the CIF file [CIF]
data_BaVOF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.655
_cell_length_b   14.592
_cell_length_c   5.498
_cell_angle_alpha   79.813
_cell_angle_beta   78.517
_cell_angle_gamma   21.671
_symmetry_Int_Tables_number   1
_cell_volume   425.400
_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
  Ba  Ba0  1  0.181  0.710  0.293  1.0
  Ba  Ba1  1  0.816  0.293  0.710  1.0
  Ba  Ba2  1  0.957  0.434  0.069  1.0
  Ba  Ba3  1  0.540  0.069  0.434  1.0
  V  V4  1  0.426  0.919  0.584  1.0
  V  V5  1  0.331  0.824  0.180  1.0
  V  V6  1  0.070  0.584  0.919  1.0
  V  V7  1  0.666  0.180  0.824  1.0
  O  O8  1  0.468  0.438  0.691  1.0
  O  O9  1  0.403  0.691  0.438  1.0
  O  O10  1  0.812  0.782  0.847  1.0
  O  O11  1  0.559  0.847  0.782  1.0
  F  F12  1  0.555  0.883  0.284  1.0
  F  F13  1  0.929  0.834  0.019  1.0
  F  F14  1  0.130  0.273  0.563  1.0
  F  F15  1  0.966  0.972  0.695  1.0
  F  F16  1  0.035  0.563  0.273  1.0
  F  F17  1  0.367  0.695  0.972  1.0
  F  F18  1  0.687  0.215  0.120  1.0
  F  F19  1  0.221  0.504  0.596  1.0
  F  F20  1  0.977  0.120  0.215  1.0
  F  F21  1  0.680  0.596  0.504  1.0
  F  F22  1  0.416  0.321  0.032  1.0
  F  F23  1  0.746  0.029  0.570  1.0
  F  F24  1  0.231  0.032  0.321  1.0
  F  F25  1  0.218  0.019  0.834  1.0
  F  F26  1  0.654  0.570  0.029  1.0
  F  F27  1  0.278  0.284  0.883  1.0
[/CIF]
.
The crystal structure described by BaVOF4 crystallizes in the orthorhombic Fdd2 space group. Ba(1) is bonded in a 8-coordinate geometry to one O(1), one F(2), two equivalent F(1), two equivalent F(3), and two equivalent F(4) atoms. V(1) is bonded to one O(1), one F(1), one F(3), one F(4), and two equivalent F(2) atoms to form distorted corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles are 51°. O(1) is bonded in a single-bond geometry to one Ba(1) and one V(1) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba(1) and one V(1) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Ba(1) and two equivalent V(1) atoms. In the third F site, F(3) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one V(1) atom. In the fourth F site, F(4) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one V(1) atom. is represented by the CIF file [CIF]
data_BaVOF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.655
_cell_length_b   14.592
_cell_length_c   5.498
_cell_angle_alpha   79.813
_cell_angle_beta   78.517
_cell_angle_gamma   21.671
_symmetry_Int_Tables_number   1
_cell_volume   425.400
_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
  Ba  Ba0  1  0.181  0.710  0.293  1.0
  Ba  Ba1  1  0.816  0.293  0.710  1.0
  Ba  Ba2  1  0.957  0.434  0.069  1.0
  Ba  Ba3  1  0.540  0.069  0.434  1.0
  V  V4  1  0.426  0.919  0.584  1.0
  V  V5  1  0.331  0.824  0.180  1.0
  V  V6  1  0.070  0.584  0.919  1.0
  V  V7  1  0.666  0.180  0.824  1.0
  O  O8  1  0.468  0.438  0.691  1.0
  O  O9  1  0.403  0.691  0.438  1.0
  O  O10  1  0.812  0.782  0.847  1.0
  O  O11  1  0.559  0.847  0.782  1.0
  F  F12  1  0.555  0.883  0.284  1.0
  F  F13  1  0.929  0.834  0.019  1.0
  F  F14  1  0.130  0.273  0.563  1.0
  F  F15  1  0.966  0.972  0.695  1.0
  F  F16  1  0.035  0.563  0.273  1.0
  F  F17  1  0.367  0.695  0.972  1.0
  F  F18  1  0.687  0.215  0.120  1.0
  F  F19  1  0.221  0.504  0.596  1.0
  F  F20  1  0.977  0.120  0.215  1.0
  F  F21  1  0.680  0.596  0.504  1.0
  F  F22  1  0.416  0.321  0.032  1.0
  F  F23  1  0.746  0.029  0.570  1.0
  F  F24  1  0.231  0.032  0.321  1.0
  F  F25  1  0.218  0.019  0.834  1.0
  F  F26  1  0.654  0.570  0.029  1.0
  F  F27  1  0.278  0.284  0.883  1.0
[/CIF]
.