The structure described by Ba2CuO2Cl crystallizes in the trigonal R-3m space group. Ba(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent Cl(1) atoms. Cu(1) is bonded in a linear geometry to two equivalent O(1) atoms. O(1) is bonded to three equivalent Ba(1) and one Cu(1) atom to form OBa3Cu tetrahedra that share corners with three equivalent Cl(1)Ba6 octahedra, corners with seven equivalent O(1)Ba3Cu tetrahedra, and edges with three equivalent Cl(1)Ba6 octahedra. The corner-sharing octahedral tilt angles are 26°. Cl(1) is bonded to six equivalent Ba(1) atoms to form ClBa6 octahedra that share corners with six equivalent O(1)Ba3Cu tetrahedra, edges with six equivalent Cl(1)Ba6 octahedra, and edges with six equivalent O(1)Ba3Cu tetrahedra. is represented by the CIF file [CIF]
data_Ba2CuClO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.928
_cell_length_b   9.928
_cell_length_c   9.928
_cell_angle_alpha   25.192
_cell_angle_beta   25.192
_cell_angle_gamma   25.192
_symmetry_Int_Tables_number   1
_cell_volume   156.037
_cell_formula_units_Z   1
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  0.745  0.745  0.745  1.0
  Ba  Ba1  1  0.255  0.255  0.255  1.0
  Cu  Cu2  1  0.500  0.500  0.500  1.0
  Cl  Cl3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.563  0.563  0.563  1.0
  O  O5  1  0.437  0.437  0.437  1.0
[/CIF]
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The structure described by Ba2CuO2Cl crystallizes in the trigonal R-3m space group. Ba(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent Cl(1) atoms. Cu(1) is bonded in a linear geometry to two equivalent O(1) atoms. O(1) is bonded to three equivalent Ba(1) and one Cu(1) atom to form OBa3Cu tetrahedra that share corners with three equivalent Cl(1)Ba6 octahedra, corners with seven equivalent O(1)Ba3Cu tetrahedra, and edges with three equivalent Cl(1)Ba6 octahedra. The corner-sharing octahedral tilt angles are 26°. Cl(1) is bonded to six equivalent Ba(1) atoms to form ClBa6 octahedra that share corners with six equivalent O(1)Ba3Cu tetrahedra, edges with six equivalent Cl(1)Ba6 octahedra, and edges with six equivalent O(1)Ba3Cu tetrahedra. is represented by the CIF file [CIF]
data_Ba2CuClO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.928
_cell_length_b   9.928
_cell_length_c   9.928
_cell_angle_alpha   25.192
_cell_angle_beta   25.192
_cell_angle_gamma   25.192
_symmetry_Int_Tables_number   1
_cell_volume   156.037
_cell_formula_units_Z   1
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  0.745  0.745  0.745  1.0
  Ba  Ba1  1  0.255  0.255  0.255  1.0
  Cu  Cu2  1  0.500  0.500  0.500  1.0
  Cl  Cl3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.563  0.563  0.563  1.0
  O  O5  1  0.437  0.437  0.437  1.0
[/CIF]
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