The material described by Cu2O3Cl crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) 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 second Cu site, Cu(2) is bonded to two equivalent O(1), two equivalent O(3), 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(3)Cl2O4 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(1) atoms to form distorted CuCl2O4 octahedra that share edges with two equivalent Cu(2)Cl2O4 octahedra, edges with two equivalent Cu(3)Cl2O4 octahedra, and edges with two equivalent Cu(1)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Cu(1), one Cu(2), and one Cu(3) atom. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one Cu(1) and two equivalent Cu(3) atoms. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one Cu(1), one Cu(2), and one Cu(3) atom. Cl(1) is bonded in a 3-coordinate geometry to one Cu(2) and two equivalent Cu(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cu2ClO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.316
_cell_length_b   5.845
_cell_length_c   9.627
_cell_angle_alpha   61.037
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   310.933
_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
  Cu  Cu0  1  0.000  0.500  0.000  1.0
  Cu  Cu1  1  0.500  0.500  0.500  1.0
  Cu  Cu2  1  0.500  0.000  0.500  1.0
  Cu  Cu3  1  0.000  0.000  0.000  1.0
  Cu  Cu4  1  0.742  0.508  0.249  1.0
  Cu  Cu5  1  0.758  0.508  0.749  1.0
  Cu  Cu6  1  0.258  0.492  0.751  1.0
  Cu  Cu7  1  0.242  0.492  0.251  1.0
  Cl  Cl8  1  0.498  0.806  0.810  1.0
  Cl  Cl9  1  0.002  0.806  0.310  1.0
  Cl  Cl10  1  0.502  0.194  0.190  1.0
  Cl  Cl11  1  0.998  0.194  0.690  1.0
  O  O12  1  0.788  0.751  0.035  1.0
  O  O13  1  0.712  0.751  0.535  1.0
  O  O14  1  0.212  0.249  0.965  1.0
  O  O15  1  0.288  0.249  0.465  1.0
  O  O16  1  0.487  0.658  0.273  1.0
  O  O17  1  0.013  0.658  0.773  1.0
  O  O18  1  0.513  0.342  0.727  1.0
  O  O19  1  0.987  0.342  0.227  1.0
  O  O20  1  0.189  0.725  0.033  1.0
  O  O21  1  0.311  0.725  0.533  1.0
  O  O22  1  0.811  0.275  0.967  1.0
  O  O23  1  0.689  0.275  0.467  1.0
[/CIF]
.
The material described by Cu2O3Cl crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) 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 second Cu site, Cu(2) is bonded to two equivalent O(1), two equivalent O(3), 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(3)Cl2O4 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(1) atoms to form distorted CuCl2O4 octahedra that share edges with two equivalent Cu(2)Cl2O4 octahedra, edges with two equivalent Cu(3)Cl2O4 octahedra, and edges with two equivalent Cu(1)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Cu(1), one Cu(2), and one Cu(3) atom. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one Cu(1) and two equivalent Cu(3) atoms. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one Cu(1), one Cu(2), and one Cu(3) atom. Cl(1) is bonded in a 3-coordinate geometry to one Cu(2) and two equivalent Cu(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cu2ClO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.316
_cell_length_b   5.845
_cell_length_c   9.627
_cell_angle_alpha   61.037
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   310.933
_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
  Cu  Cu0  1  0.000  0.500  0.000  1.0
  Cu  Cu1  1  0.500  0.500  0.500  1.0
  Cu  Cu2  1  0.500  0.000  0.500  1.0
  Cu  Cu3  1  0.000  0.000  0.000  1.0
  Cu  Cu4  1  0.742  0.508  0.249  1.0
  Cu  Cu5  1  0.758  0.508  0.749  1.0
  Cu  Cu6  1  0.258  0.492  0.751  1.0
  Cu  Cu7  1  0.242  0.492  0.251  1.0
  Cl  Cl8  1  0.498  0.806  0.810  1.0
  Cl  Cl9  1  0.002  0.806  0.310  1.0
  Cl  Cl10  1  0.502  0.194  0.190  1.0
  Cl  Cl11  1  0.998  0.194  0.690  1.0
  O  O12  1  0.788  0.751  0.035  1.0
  O  O13  1  0.712  0.751  0.535  1.0
  O  O14  1  0.212  0.249  0.965  1.0
  O  O15  1  0.288  0.249  0.465  1.0
  O  O16  1  0.487  0.658  0.273  1.0
  O  O17  1  0.013  0.658  0.773  1.0
  O  O18  1  0.513  0.342  0.727  1.0
  O  O19  1  0.987  0.342  0.227  1.0
  O  O20  1  0.189  0.725  0.033  1.0
  O  O21  1  0.311  0.725  0.533  1.0
  O  O22  1  0.811  0.275  0.967  1.0
  O  O23  1  0.689  0.275  0.467  1.0
[/CIF]
.