The structure described by Cu2O3Cl crystallizes in the trigonal R-3m space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to six equivalent O(1) atoms to form edge-sharing CuO6 octahedra. In the second Cu site, Cu(2) is bonded to four equivalent O(1) and two equivalent Cl(1) atoms to form distorted CuCl2O4 octahedra that share edges with two equivalent Cu(1)O6 octahedra and edges with four equivalent Cu(2)Cl2O4 octahedra. O(1) is bonded in a trigonal non-coplanar geometry to one Cu(1) and two equivalent Cu(2) atoms. Cl(1) is bonded in a 3-coordinate geometry to three equivalent Cu(2) atoms. is represented by the CIF card [CIF]
data_Cu2ClO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.800
_cell_length_b   5.800
_cell_length_c   5.800
_cell_angle_alpha   65.977
_cell_angle_beta   65.977
_cell_angle_gamma   65.977
_symmetry_Int_Tables_number   1
_cell_volume   155.798
_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
  Cu  Cu0  1  0.500  0.500  0.500  1.0
  Cu  Cu1  1  0.500  0.000  0.500  1.0
  Cu  Cu2  1  0.500  0.500  0.000  1.0
  Cu  Cu3  1  0.000  0.500  0.500  1.0
  Cl  Cl4  1  0.807  0.807  0.807  1.0
  Cl  Cl5  1  0.193  0.193  0.193  1.0
  O  O6  1  0.733  0.334  0.733  1.0
  O  O7  1  0.733  0.733  0.334  1.0
  O  O8  1  0.334  0.733  0.733  1.0
  O  O9  1  0.267  0.666  0.267  1.0
  O  O10  1  0.267  0.267  0.666  1.0
  O  O11  1  0.666  0.267  0.267  1.0
[/CIF]
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The structure described by Cu2O3Cl crystallizes in the trigonal R-3m space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to six equivalent O(1) atoms to form edge-sharing CuO6 octahedra. In the second Cu site, Cu(2) is bonded to four equivalent O(1) and two equivalent Cl(1) atoms to form distorted CuCl2O4 octahedra that share edges with two equivalent Cu(1)O6 octahedra and edges with four equivalent Cu(2)Cl2O4 octahedra. O(1) is bonded in a trigonal non-coplanar geometry to one Cu(1) and two equivalent Cu(2) atoms. Cl(1) is bonded in a 3-coordinate geometry to three equivalent Cu(2) atoms. is represented by the CIF card [CIF]
data_Cu2ClO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.800
_cell_length_b   5.800
_cell_length_c   5.800
_cell_angle_alpha   65.977
_cell_angle_beta   65.977
_cell_angle_gamma   65.977
_symmetry_Int_Tables_number   1
_cell_volume   155.798
_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
  Cu  Cu0  1  0.500  0.500  0.500  1.0
  Cu  Cu1  1  0.500  0.000  0.500  1.0
  Cu  Cu2  1  0.500  0.500  0.000  1.0
  Cu  Cu3  1  0.000  0.500  0.500  1.0
  Cl  Cl4  1  0.807  0.807  0.807  1.0
  Cl  Cl5  1  0.193  0.193  0.193  1.0
  O  O6  1  0.733  0.334  0.733  1.0
  O  O7  1  0.733  0.733  0.334  1.0
  O  O8  1  0.334  0.733  0.733  1.0
  O  O9  1  0.267  0.666  0.267  1.0
  O  O10  1  0.267  0.267  0.666  1.0
  O  O11  1  0.666  0.267  0.267  1.0
[/CIF]
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