The crystal structure described by BaVO3Cl crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 11-coordinate geometry to three equivalent O(2), four equivalent O(1), and four equivalent Cl(1) atoms. V(1) is bonded in a 5-coordinate geometry to one O(2) and four equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to two equivalent Ba(1) and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one V(1) atom. Cl(1) is bonded to four equivalent Ba(1) atoms to form a mixture of edge and corner-sharing ClBa4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaVClO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.349
_cell_length_b   7.544
_cell_length_c   10.653
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   429.916
_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  0.750  0.598  0.307  1.0
  Ba  Ba1  1  0.250  0.402  0.693  1.0
  Ba  Ba2  1  0.250  0.098  0.193  1.0
  Ba  Ba3  1  0.750  0.902  0.807  1.0
  V  V4  1  0.250  0.948  0.539  1.0
  V  V5  1  0.250  0.552  0.039  1.0
  V  V6  1  0.750  0.052  0.461  1.0
  V  V7  1  0.750  0.448  0.961  1.0
  Cl  Cl8  1  0.750  0.926  0.106  1.0
  Cl  Cl9  1  0.250  0.426  0.394  1.0
  Cl  Cl10  1  0.250  0.074  0.894  1.0
  Cl  Cl11  1  0.750  0.574  0.606  1.0
  O  O12  1  0.994  0.406  0.093  1.0
  O  O13  1  0.494  0.906  0.407  1.0
  O  O14  1  0.506  0.094  0.593  1.0
  O  O15  1  0.006  0.906  0.407  1.0
  O  O16  1  0.750  0.282  0.859  1.0
  O  O17  1  0.250  0.718  0.141  1.0
  O  O18  1  0.494  0.594  0.907  1.0
  O  O19  1  0.506  0.406  0.093  1.0
  O  O20  1  0.994  0.094  0.593  1.0
  O  O21  1  0.750  0.218  0.359  1.0
  O  O22  1  0.250  0.782  0.641  1.0
  O  O23  1  0.006  0.594  0.907  1.0
[/CIF]
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The crystal structure described by BaVO3Cl crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 11-coordinate geometry to three equivalent O(2), four equivalent O(1), and four equivalent Cl(1) atoms. V(1) is bonded in a 5-coordinate geometry to one O(2) and four equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to two equivalent Ba(1) and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one V(1) atom. Cl(1) is bonded to four equivalent Ba(1) atoms to form a mixture of edge and corner-sharing ClBa4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaVClO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.349
_cell_length_b   7.544
_cell_length_c   10.653
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   429.916
_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  0.750  0.598  0.307  1.0
  Ba  Ba1  1  0.250  0.402  0.693  1.0
  Ba  Ba2  1  0.250  0.098  0.193  1.0
  Ba  Ba3  1  0.750  0.902  0.807  1.0
  V  V4  1  0.250  0.948  0.539  1.0
  V  V5  1  0.250  0.552  0.039  1.0
  V  V6  1  0.750  0.052  0.461  1.0
  V  V7  1  0.750  0.448  0.961  1.0
  Cl  Cl8  1  0.750  0.926  0.106  1.0
  Cl  Cl9  1  0.250  0.426  0.394  1.0
  Cl  Cl10  1  0.250  0.074  0.894  1.0
  Cl  Cl11  1  0.750  0.574  0.606  1.0
  O  O12  1  0.994  0.406  0.093  1.0
  O  O13  1  0.494  0.906  0.407  1.0
  O  O14  1  0.506  0.094  0.593  1.0
  O  O15  1  0.006  0.906  0.407  1.0
  O  O16  1  0.750  0.282  0.859  1.0
  O  O17  1  0.250  0.718  0.141  1.0
  O  O18  1  0.494  0.594  0.907  1.0
  O  O19  1  0.506  0.406  0.093  1.0
  O  O20  1  0.994  0.094  0.593  1.0
  O  O21  1  0.750  0.218  0.359  1.0
  O  O22  1  0.250  0.782  0.641  1.0
  O  O23  1  0.006  0.594  0.907  1.0
[/CIF]
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