The structure described by Ba3(OCl)2 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent O(1) and four equivalent Cl(1) atoms to form distorted corner-sharing BaCl4O2 octahedra. The corner-sharing octahedral tilt angles are 60°. In the second Ba site, Ba(2) is bonded in a 5-coordinate geometry to three equivalent O(1) and two equivalent Cl(1) atoms. O(1) is bonded to one Ba(1) and three equivalent Ba(2) atoms to form a mixture of edge and corner-sharing OBa4 tetrahedra. Cl(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1) and two equivalent Ba(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3(ClO)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.135
_cell_length_b   7.592
_cell_length_c   7.626
_cell_angle_alpha   63.974
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   423.274
_cell_formula_units_Z   2
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  0.500  0.000  0.500  1.0
  Ba  Ba1  1  0.000  0.000  0.000  1.0
  Ba  Ba2  1  0.888  0.602  0.759  1.0
  Ba  Ba3  1  0.388  0.398  0.741  1.0
  Ba  Ba4  1  0.612  0.602  0.259  1.0
  Ba  Ba5  1  0.112  0.398  0.241  1.0
  Cl  Cl6  1  0.338  0.819  0.926  1.0
  Cl  Cl7  1  0.162  0.819  0.426  1.0
  Cl  Cl8  1  0.838  0.181  0.574  1.0
  Cl  Cl9  1  0.662  0.181  0.074  1.0
  O  O10  1  0.613  0.661  0.563  1.0
  O  O11  1  0.113  0.339  0.937  1.0
  O  O12  1  0.887  0.661  0.063  1.0
  O  O13  1  0.387  0.339  0.437  1.0
[/CIF]
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The structure described by Ba3(OCl)2 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent O(1) and four equivalent Cl(1) atoms to form distorted corner-sharing BaCl4O2 octahedra. The corner-sharing octahedral tilt angles are 60°. In the second Ba site, Ba(2) is bonded in a 5-coordinate geometry to three equivalent O(1) and two equivalent Cl(1) atoms. O(1) is bonded to one Ba(1) and three equivalent Ba(2) atoms to form a mixture of edge and corner-sharing OBa4 tetrahedra. Cl(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1) and two equivalent Ba(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3(ClO)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.135
_cell_length_b   7.592
_cell_length_c   7.626
_cell_angle_alpha   63.974
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   423.274
_cell_formula_units_Z   2
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  0.500  0.000  0.500  1.0
  Ba  Ba1  1  0.000  0.000  0.000  1.0
  Ba  Ba2  1  0.888  0.602  0.759  1.0
  Ba  Ba3  1  0.388  0.398  0.741  1.0
  Ba  Ba4  1  0.612  0.602  0.259  1.0
  Ba  Ba5  1  0.112  0.398  0.241  1.0
  Cl  Cl6  1  0.338  0.819  0.926  1.0
  Cl  Cl7  1  0.162  0.819  0.426  1.0
  Cl  Cl8  1  0.838  0.181  0.574  1.0
  Cl  Cl9  1  0.662  0.181  0.074  1.0
  O  O10  1  0.613  0.661  0.563  1.0
  O  O11  1  0.113  0.339  0.937  1.0
  O  O12  1  0.887  0.661  0.063  1.0
  O  O13  1  0.387  0.339  0.437  1.0
[/CIF]
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