The material structure described by Ba3(OCl)2 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 4-coordinate geometry to four equivalent O(1) and one Cl(1) atom. In the second Ba site, Ba(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(1), one Cl(1), and one Cl(2) atom. In the third Ba site, Ba(3) is bonded in a 7-coordinate geometry to two equivalent O(1), two equivalent Cl(2), and three equivalent Cl(1) atoms. O(1) is bonded to one Ba(2), one Ba(3), and two equivalent Ba(1) atoms to form OBa4 tetrahedra that share corners with four equivalent Cl(1)Ba5 square pyramids, corners with two equivalent O(1)Ba4 tetrahedra,  an edgeedge with one Cl(1)Ba5 square pyramid, and edges with three equivalent O(1)Ba4 tetrahedra. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to one Ba(1), one Ba(2), and three equivalent Ba(3) atoms to form distorted ClBa5 square pyramids that share corners with two equivalent Cl(1)Ba5 square pyramids, corners with eight equivalent O(1)Ba4 tetrahedra, edges with two equivalent Cl(1)Ba5 square pyramids, and edges with two equivalent O(1)Ba4 tetrahedra. In the second Cl site, Cl(2) is bonded in a 3-coordinate geometry to one Ba(2) and two equivalent Ba(3) atoms. is represented by the CIF file [CIF]
data_Ba3(ClO)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.428
_cell_length_b   10.728
_cell_length_c   13.210
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   910.867
_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  0.076  0.067  1.0
  Ba  Ba1  1  0.750  0.116  0.783  1.0
  Ba  Ba2  1  0.250  0.213  0.454  1.0
  Ba  Ba3  1  0.250  0.287  0.954  1.0
  Ba  Ba4  1  0.750  0.384  0.283  1.0
  Ba  Ba5  1  0.750  0.424  0.567  1.0
  Ba  Ba6  1  0.250  0.576  0.433  1.0
  Ba  Ba7  1  0.250  0.616  0.717  1.0
  Ba  Ba8  1  0.750  0.713  0.046  1.0
  Ba  Ba9  1  0.750  0.787  0.546  1.0
  Ba  Ba10  1  0.250  0.884  0.217  1.0
  Ba  Ba11  1  0.250  0.924  0.933  1.0
  Cl  Cl12  1  0.750  0.104  0.535  1.0
  Cl  Cl13  1  0.250  0.184  0.202  1.0
  Cl  Cl14  1  0.250  0.316  0.702  1.0
  Cl  Cl15  1  0.750  0.396  0.035  1.0
  Cl  Cl16  1  0.250  0.604  0.965  1.0
  Cl  Cl17  1  0.750  0.684  0.298  1.0
  Cl  Cl18  1  0.750  0.816  0.798  1.0
  Cl  Cl19  1  0.250  0.896  0.465  1.0
  O  O20  1  0.002  0.116  0.918  1.0
  O  O21  1  0.498  0.116  0.918  1.0
  O  O22  1  0.002  0.384  0.418  1.0
  O  O23  1  0.498  0.384  0.418  1.0
  O  O24  1  0.998  0.616  0.582  1.0
  O  O25  1  0.502  0.616  0.582  1.0
  O  O26  1  0.998  0.884  0.082  1.0
  O  O27  1  0.502  0.884  0.082  1.0
[/CIF]
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The material structure described by Ba3(OCl)2 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 4-coordinate geometry to four equivalent O(1) and one Cl(1) atom. In the second Ba site, Ba(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(1), one Cl(1), and one Cl(2) atom. In the third Ba site, Ba(3) is bonded in a 7-coordinate geometry to two equivalent O(1), two equivalent Cl(2), and three equivalent Cl(1) atoms. O(1) is bonded to one Ba(2), one Ba(3), and two equivalent Ba(1) atoms to form OBa4 tetrahedra that share corners with four equivalent Cl(1)Ba5 square pyramids, corners with two equivalent O(1)Ba4 tetrahedra,  an edgeedge with one Cl(1)Ba5 square pyramid, and edges with three equivalent O(1)Ba4 tetrahedra. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to one Ba(1), one Ba(2), and three equivalent Ba(3) atoms to form distorted ClBa5 square pyramids that share corners with two equivalent Cl(1)Ba5 square pyramids, corners with eight equivalent O(1)Ba4 tetrahedra, edges with two equivalent Cl(1)Ba5 square pyramids, and edges with two equivalent O(1)Ba4 tetrahedra. In the second Cl site, Cl(2) is bonded in a 3-coordinate geometry to one Ba(2) and two equivalent Ba(3) atoms. is represented by the CIF file [CIF]
data_Ba3(ClO)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.428
_cell_length_b   10.728
_cell_length_c   13.210
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   910.867
_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  0.076  0.067  1.0
  Ba  Ba1  1  0.750  0.116  0.783  1.0
  Ba  Ba2  1  0.250  0.213  0.454  1.0
  Ba  Ba3  1  0.250  0.287  0.954  1.0
  Ba  Ba4  1  0.750  0.384  0.283  1.0
  Ba  Ba5  1  0.750  0.424  0.567  1.0
  Ba  Ba6  1  0.250  0.576  0.433  1.0
  Ba  Ba7  1  0.250  0.616  0.717  1.0
  Ba  Ba8  1  0.750  0.713  0.046  1.0
  Ba  Ba9  1  0.750  0.787  0.546  1.0
  Ba  Ba10  1  0.250  0.884  0.217  1.0
  Ba  Ba11  1  0.250  0.924  0.933  1.0
  Cl  Cl12  1  0.750  0.104  0.535  1.0
  Cl  Cl13  1  0.250  0.184  0.202  1.0
  Cl  Cl14  1  0.250  0.316  0.702  1.0
  Cl  Cl15  1  0.750  0.396  0.035  1.0
  Cl  Cl16  1  0.250  0.604  0.965  1.0
  Cl  Cl17  1  0.750  0.684  0.298  1.0
  Cl  Cl18  1  0.750  0.816  0.798  1.0
  Cl  Cl19  1  0.250  0.896  0.465  1.0
  O  O20  1  0.002  0.116  0.918  1.0
  O  O21  1  0.498  0.116  0.918  1.0
  O  O22  1  0.002  0.384  0.418  1.0
  O  O23  1  0.498  0.384  0.418  1.0
  O  O24  1  0.998  0.616  0.582  1.0
  O  O25  1  0.502  0.616  0.582  1.0
  O  O26  1  0.998  0.884  0.082  1.0
  O  O27  1  0.502  0.884  0.082  1.0
[/CIF]
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