The material described by Ba(OCl)2 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 9-coordinate geometry to two equivalent O(1), two equivalent O(2), one Cl(2), and four equivalent Cl(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1) and two equivalent Cl(2) atoms. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(1), one Cl(1), and one Cl(2) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 5-coordinate geometry to four equivalent Ba(1) and one O(2) atom. In the second Cl site, Cl(2) is bonded in a distorted rectangular see-saw-like geometry to one Ba(1), one O(2), and two equivalent O(1) atoms. is represented by the CIF file [CIF]
data_Ba(ClO)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.412
_cell_length_b   5.703
_cell_length_c   9.708
_cell_angle_alpha   57.908
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   488.373
_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  0.708  0.272  0.410  1.0
  Ba  Ba1  1  0.792  0.272  0.910  1.0
  Ba  Ba2  1  0.292  0.728  0.590  1.0
  Ba  Ba3  1  0.208  0.728  0.090  1.0
  Cl  Cl4  1  0.597  0.624  0.590  1.0
  Cl  Cl5  1  0.903  0.624  0.090  1.0
  Cl  Cl6  1  0.403  0.376  0.410  1.0
  Cl  Cl7  1  0.097  0.376  0.910  1.0
  Cl  Cl8  1  0.582  0.812  0.916  1.0
  Cl  Cl9  1  0.918  0.812  0.416  1.0
  Cl  Cl10  1  0.418  0.188  0.084  1.0
  Cl  Cl11  1  0.082  0.188  0.584  1.0
  O  O12  1  0.630  0.330  0.118  1.0
  O  O13  1  0.870  0.330  0.618  1.0
  O  O14  1  0.370  0.670  0.882  1.0
  O  O15  1  0.130  0.670  0.382  1.0
  O  O16  1  0.771  0.817  0.222  1.0
  O  O17  1  0.729  0.817  0.722  1.0
  O  O18  1  0.229  0.183  0.778  1.0
  O  O19  1  0.271  0.183  0.278  1.0
[/CIF]
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The material described by Ba(OCl)2 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 9-coordinate geometry to two equivalent O(1), two equivalent O(2), one Cl(2), and four equivalent Cl(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1) and two equivalent Cl(2) atoms. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(1), one Cl(1), and one Cl(2) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 5-coordinate geometry to four equivalent Ba(1) and one O(2) atom. In the second Cl site, Cl(2) is bonded in a distorted rectangular see-saw-like geometry to one Ba(1), one O(2), and two equivalent O(1) atoms. is represented by the CIF file [CIF]
data_Ba(ClO)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.412
_cell_length_b   5.703
_cell_length_c   9.708
_cell_angle_alpha   57.908
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   488.373
_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  0.708  0.272  0.410  1.0
  Ba  Ba1  1  0.792  0.272  0.910  1.0
  Ba  Ba2  1  0.292  0.728  0.590  1.0
  Ba  Ba3  1  0.208  0.728  0.090  1.0
  Cl  Cl4  1  0.597  0.624  0.590  1.0
  Cl  Cl5  1  0.903  0.624  0.090  1.0
  Cl  Cl6  1  0.403  0.376  0.410  1.0
  Cl  Cl7  1  0.097  0.376  0.910  1.0
  Cl  Cl8  1  0.582  0.812  0.916  1.0
  Cl  Cl9  1  0.918  0.812  0.416  1.0
  Cl  Cl10  1  0.418  0.188  0.084  1.0
  Cl  Cl11  1  0.082  0.188  0.584  1.0
  O  O12  1  0.630  0.330  0.118  1.0
  O  O13  1  0.870  0.330  0.618  1.0
  O  O14  1  0.370  0.670  0.882  1.0
  O  O15  1  0.130  0.670  0.382  1.0
  O  O16  1  0.771  0.817  0.222  1.0
  O  O17  1  0.729  0.817  0.722  1.0
  O  O18  1  0.229  0.183  0.778  1.0
  O  O19  1  0.271  0.183  0.278  1.0
[/CIF]
.