The material structure described by Cu2O3Cl crystallizes in the orthorhombic Pnma space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted square co-planar geometry to two equivalent O(1), two equivalent O(2), and two equivalent Cl(1) atoms. In the second Cu site, Cu(2) is bonded to one O(1), four equivalent O(2), and one Cl(1) atom to form distorted edge-sharing CuClO5 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Cu(2) and two equivalent Cu(1) atoms. In the second O site, O(2) 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 one Cu(2) and two equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cu2ClO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.718
_cell_length_b   6.307
_cell_length_c   8.604
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   310.289
_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  0.500  0.000  0.500  1.0
  Cu  Cu1  1  0.000  0.500  0.000  1.0
  Cu  Cu2  1  0.500  0.500  0.500  1.0
  Cu  Cu3  1  0.000  0.000  0.000  1.0
  Cu  Cu4  1  0.311  0.750  0.761  1.0
  Cu  Cu5  1  0.811  0.750  0.739  1.0
  Cu  Cu6  1  0.689  0.250  0.239  1.0
  Cu  Cu7  1  0.189  0.250  0.261  1.0
  Cl  Cl8  1  0.139  0.250  0.551  1.0
  Cl  Cl9  1  0.639  0.250  0.949  1.0
  Cl  Cl10  1  0.861  0.750  0.449  1.0
  Cl  Cl11  1  0.361  0.750  0.051  1.0
  O  O12  1  0.327  0.750  0.505  1.0
  O  O13  1  0.827  0.750  0.995  1.0
  O  O14  1  0.673  0.250  0.495  1.0
  O  O15  1  0.173  0.250  0.005  1.0
  O  O16  1  0.058  0.944  0.787  1.0
  O  O17  1  0.558  0.556  0.713  1.0
  O  O18  1  0.942  0.444  0.213  1.0
  O  O19  1  0.442  0.056  0.287  1.0
  O  O20  1  0.942  0.056  0.213  1.0
  O  O21  1  0.442  0.444  0.287  1.0
  O  O22  1  0.058  0.556  0.787  1.0
  O  O23  1  0.558  0.944  0.713  1.0
[/CIF]
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The material structure described by Cu2O3Cl crystallizes in the orthorhombic Pnma space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted square co-planar geometry to two equivalent O(1), two equivalent O(2), and two equivalent Cl(1) atoms. In the second Cu site, Cu(2) is bonded to one O(1), four equivalent O(2), and one Cl(1) atom to form distorted edge-sharing CuClO5 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Cu(2) and two equivalent Cu(1) atoms. In the second O site, O(2) 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 one Cu(2) and two equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cu2ClO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.718
_cell_length_b   6.307
_cell_length_c   8.604
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   310.289
_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  0.500  0.000  0.500  1.0
  Cu  Cu1  1  0.000  0.500  0.000  1.0
  Cu  Cu2  1  0.500  0.500  0.500  1.0
  Cu  Cu3  1  0.000  0.000  0.000  1.0
  Cu  Cu4  1  0.311  0.750  0.761  1.0
  Cu  Cu5  1  0.811  0.750  0.739  1.0
  Cu  Cu6  1  0.689  0.250  0.239  1.0
  Cu  Cu7  1  0.189  0.250  0.261  1.0
  Cl  Cl8  1  0.139  0.250  0.551  1.0
  Cl  Cl9  1  0.639  0.250  0.949  1.0
  Cl  Cl10  1  0.861  0.750  0.449  1.0
  Cl  Cl11  1  0.361  0.750  0.051  1.0
  O  O12  1  0.327  0.750  0.505  1.0
  O  O13  1  0.827  0.750  0.995  1.0
  O  O14  1  0.673  0.250  0.495  1.0
  O  O15  1  0.173  0.250  0.005  1.0
  O  O16  1  0.058  0.944  0.787  1.0
  O  O17  1  0.558  0.556  0.713  1.0
  O  O18  1  0.942  0.444  0.213  1.0
  O  O19  1  0.442  0.056  0.287  1.0
  O  O20  1  0.942  0.056  0.213  1.0
  O  O21  1  0.442  0.444  0.287  1.0
  O  O22  1  0.058  0.556  0.787  1.0
  O  O23  1  0.558  0.944  0.713  1.0
[/CIF]
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