The material structure described by BaOCl2 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 9-coordinate geometry to two equivalent O(1), three equivalent Cl(2), and four equivalent Cl(1) atoms. O(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(1) and one Cl(2) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(2) is bonded in a 4-coordinate geometry to three equivalent Ba(1) and one O(1) atom. In the second Cl site, Cl(1) is bonded to four equivalent Ba(1) atoms to form a mixture of distorted corner and edge-sharing ClBa4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaCl2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.206
_cell_length_b   8.554
_cell_length_c   10.593
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   471.723
_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  0.250  0.382  0.689  1.0
  Ba  Ba1  1  0.250  0.118  0.189  1.0
  Ba  Ba2  1  0.750  0.618  0.311  1.0
  Ba  Ba3  1  0.750  0.882  0.811  1.0
  Cl  Cl4  1  0.250  0.402  0.385  1.0
  Cl  Cl5  1  0.250  0.098  0.885  1.0
  Cl  Cl6  1  0.750  0.598  0.615  1.0
  Cl  Cl7  1  0.750  0.902  0.115  1.0
  Cl  Cl8  1  0.250  0.831  0.381  1.0
  Cl  Cl9  1  0.250  0.669  0.881  1.0
  Cl  Cl10  1  0.750  0.169  0.619  1.0
  Cl  Cl11  1  0.750  0.331  0.119  1.0
  O  O12  1  0.250  0.877  0.724  1.0
  O  O13  1  0.250  0.623  0.224  1.0
  O  O14  1  0.750  0.123  0.276  1.0
  O  O15  1  0.750  0.377  0.776  1.0
[/CIF]
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The material structure described by BaOCl2 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 9-coordinate geometry to two equivalent O(1), three equivalent Cl(2), and four equivalent Cl(1) atoms. O(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(1) and one Cl(2) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(2) is bonded in a 4-coordinate geometry to three equivalent Ba(1) and one O(1) atom. In the second Cl site, Cl(1) is bonded to four equivalent Ba(1) atoms to form a mixture of distorted corner and edge-sharing ClBa4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaCl2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.206
_cell_length_b   8.554
_cell_length_c   10.593
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   471.723
_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  0.250  0.382  0.689  1.0
  Ba  Ba1  1  0.250  0.118  0.189  1.0
  Ba  Ba2  1  0.750  0.618  0.311  1.0
  Ba  Ba3  1  0.750  0.882  0.811  1.0
  Cl  Cl4  1  0.250  0.402  0.385  1.0
  Cl  Cl5  1  0.250  0.098  0.885  1.0
  Cl  Cl6  1  0.750  0.598  0.615  1.0
  Cl  Cl7  1  0.750  0.902  0.115  1.0
  Cl  Cl8  1  0.250  0.831  0.381  1.0
  Cl  Cl9  1  0.250  0.669  0.881  1.0
  Cl  Cl10  1  0.750  0.169  0.619  1.0
  Cl  Cl11  1  0.750  0.331  0.119  1.0
  O  O12  1  0.250  0.877  0.724  1.0
  O  O13  1  0.250  0.623  0.224  1.0
  O  O14  1  0.750  0.123  0.276  1.0
  O  O15  1  0.750  0.377  0.776  1.0
[/CIF]
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