The material described by (BaO2Cl)2Cl2 crystallizes in the monoclinic P2_1/c space group. The structure consists of four hydrochloric acid atoms inside a BaO2Cl framework. In the BaO2Cl framework, Ba(1) is bonded in a 4-coordinate geometry to two equivalent O(1), two equivalent O(2), and three equivalent Cl(2) 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 one Cl(2) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1) atoms. Cl(2) is bonded to three equivalent Ba(1) and one O(1) atom to form a mixture of distorted corner and edge-sharing ClBa3O trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba(ClO)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.797
_cell_length_b   6.413
_cell_length_c   9.626
_cell_angle_alpha   49.551
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   460.250
_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  0.770  0.785  0.535  1.0
  Ba  Ba1  1  0.270  0.215  0.965  1.0
  Ba  Ba2  1  0.230  0.215  0.465  1.0
  Ba  Ba3  1  0.730  0.785  0.035  1.0
  Cl  Cl4  1  0.418  0.827  0.396  1.0
  Cl  Cl5  1  0.918  0.173  0.104  1.0
  Cl  Cl6  1  0.582  0.173  0.604  1.0
  Cl  Cl7  1  0.082  0.827  0.896  1.0
  Cl  Cl8  1  0.094  0.653  0.579  1.0
  Cl  Cl9  1  0.594  0.347  0.921  1.0
  Cl  Cl10  1  0.906  0.347  0.421  1.0
  Cl  Cl11  1  0.406  0.653  0.079  1.0
  O  O12  1  0.810  0.252  0.687  1.0
  O  O13  1  0.310  0.748  0.813  1.0
  O  O14  1  0.190  0.748  0.313  1.0
  O  O15  1  0.690  0.252  0.187  1.0
  O  O16  1  0.125  0.330  0.150  1.0
  O  O17  1  0.625  0.670  0.350  1.0
  O  O18  1  0.875  0.670  0.850  1.0
  O  O19  1  0.375  0.330  0.650  1.0
[/CIF]
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The material described by (BaO2Cl)2Cl2 crystallizes in the monoclinic P2_1/c space group. The structure consists of four hydrochloric acid atoms inside a BaO2Cl framework. In the BaO2Cl framework, Ba(1) is bonded in a 4-coordinate geometry to two equivalent O(1), two equivalent O(2), and three equivalent Cl(2) 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 one Cl(2) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1) atoms. Cl(2) is bonded to three equivalent Ba(1) and one O(1) atom to form a mixture of distorted corner and edge-sharing ClBa3O trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba(ClO)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.797
_cell_length_b   6.413
_cell_length_c   9.626
_cell_angle_alpha   49.551
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   460.250
_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  0.770  0.785  0.535  1.0
  Ba  Ba1  1  0.270  0.215  0.965  1.0
  Ba  Ba2  1  0.230  0.215  0.465  1.0
  Ba  Ba3  1  0.730  0.785  0.035  1.0
  Cl  Cl4  1  0.418  0.827  0.396  1.0
  Cl  Cl5  1  0.918  0.173  0.104  1.0
  Cl  Cl6  1  0.582  0.173  0.604  1.0
  Cl  Cl7  1  0.082  0.827  0.896  1.0
  Cl  Cl8  1  0.094  0.653  0.579  1.0
  Cl  Cl9  1  0.594  0.347  0.921  1.0
  Cl  Cl10  1  0.906  0.347  0.421  1.0
  Cl  Cl11  1  0.406  0.653  0.079  1.0
  O  O12  1  0.810  0.252  0.687  1.0
  O  O13  1  0.310  0.748  0.813  1.0
  O  O14  1  0.190  0.748  0.313  1.0
  O  O15  1  0.690  0.252  0.187  1.0
  O  O16  1  0.125  0.330  0.150  1.0
  O  O17  1  0.625  0.670  0.350  1.0
  O  O18  1  0.875  0.670  0.850  1.0
  O  O19  1  0.375  0.330  0.650  1.0
[/CIF]
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