The compound described by Cu2O3Cl crystallizes in the trigonal R-3 space group. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to six equivalent O(4) atoms to form distorted edge-sharing CuO6 octahedra. In the second Cu site, Cu(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted edge-sharing CuO6 octahedra. In the third Cu site, Cu(3) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent Cl(2) atoms to form distorted CuCl2O4 octahedra that share edges with two equivalent Cu(3)Cl2O4 octahedra, edges with two equivalent Cu(4)Cl2O4 octahedra, and edges with two equivalent Cu(2)O6 octahedra. In the fourth Cu site, Cu(4) is bonded to one O(1), one O(3), two equivalent O(4), one Cl(1), and one Cl(2) atom to form distorted CuCl2O4 octahedra that share  an edgeedge with one Cu(1)O6 octahedra,  an edgeedge with one Cu(2)O6 octahedra, edges with two equivalent Cu(3)Cl2O4 octahedra, and edges with two equivalent Cu(4)Cl2O4 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to one Cu(2), one Cu(3), and one Cu(4) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Cu(2) and two equivalent Cu(3) atoms. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Cu(2), one Cu(3), and one Cu(4) atom. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one Cu(1) and two equivalent Cu(4) atoms. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 3-coordinate geometry to three equivalent Cu(4) atoms. In the second Cl site, Cl(2) is bonded in a 3-coordinate geometry to one Cu(4) and two equivalent Cu(3) atoms. is represented by the CIF file [CIF]
data_Cu2ClO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.764
_cell_length_b   5.764
_cell_length_c   5.764
_cell_angle_alpha   66.595
_cell_angle_beta   66.595
_cell_angle_gamma   66.595
_symmetry_Int_Tables_number   1
_cell_volume   154.612
_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
  Cl  Cl0  1  0.190  0.190  0.190  1.0
  Cl  Cl1  1  0.810  0.810  0.810  1.0
  Cu  Cu2  1  0.500  0.500  0.500  1.0
  Cu  Cu3  1  0.500  0.500  0.000  1.0
  Cu  Cu4  1  0.500  0.000  0.500  1.0
  Cu  Cu5  1  0.000  0.500  0.500  1.0
  O  O6  1  0.267  0.268  0.663  1.0
  O  O7  1  0.268  0.663  0.267  1.0
  O  O8  1  0.663  0.267  0.268  1.0
  O  O9  1  0.733  0.732  0.337  1.0
  O  O10  1  0.732  0.337  0.733  1.0
  O  O11  1  0.337  0.733  0.732  1.0
[/CIF]
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The compound described by Cu2O3Cl crystallizes in the trigonal R-3 space group. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to six equivalent O(4) atoms to form distorted edge-sharing CuO6 octahedra. In the second Cu site, Cu(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted edge-sharing CuO6 octahedra. In the third Cu site, Cu(3) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent Cl(2) atoms to form distorted CuCl2O4 octahedra that share edges with two equivalent Cu(3)Cl2O4 octahedra, edges with two equivalent Cu(4)Cl2O4 octahedra, and edges with two equivalent Cu(2)O6 octahedra. In the fourth Cu site, Cu(4) is bonded to one O(1), one O(3), two equivalent O(4), one Cl(1), and one Cl(2) atom to form distorted CuCl2O4 octahedra that share  an edgeedge with one Cu(1)O6 octahedra,  an edgeedge with one Cu(2)O6 octahedra, edges with two equivalent Cu(3)Cl2O4 octahedra, and edges with two equivalent Cu(4)Cl2O4 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to one Cu(2), one Cu(3), and one Cu(4) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Cu(2) and two equivalent Cu(3) atoms. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Cu(2), one Cu(3), and one Cu(4) atom. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one Cu(1) and two equivalent Cu(4) atoms. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 3-coordinate geometry to three equivalent Cu(4) atoms. In the second Cl site, Cl(2) is bonded in a 3-coordinate geometry to one Cu(4) and two equivalent Cu(3) atoms. is represented by the CIF file [CIF]
data_Cu2ClO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.764
_cell_length_b   5.764
_cell_length_c   5.764
_cell_angle_alpha   66.595
_cell_angle_beta   66.595
_cell_angle_gamma   66.595
_symmetry_Int_Tables_number   1
_cell_volume   154.612
_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
  Cl  Cl0  1  0.190  0.190  0.190  1.0
  Cl  Cl1  1  0.810  0.810  0.810  1.0
  Cu  Cu2  1  0.500  0.500  0.500  1.0
  Cu  Cu3  1  0.500  0.500  0.000  1.0
  Cu  Cu4  1  0.500  0.000  0.500  1.0
  Cu  Cu5  1  0.000  0.500  0.500  1.0
  O  O6  1  0.267  0.268  0.663  1.0
  O  O7  1  0.268  0.663  0.267  1.0
  O  O8  1  0.663  0.267  0.268  1.0
  O  O9  1  0.733  0.732  0.337  1.0
  O  O10  1  0.732  0.337  0.733  1.0
  O  O11  1  0.337  0.733  0.732  1.0
[/CIF]
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