The structure described by Cu4O3 crystallizes in the tetragonal P4/nmm space group. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(2) and four equivalent O(1) atoms to form distorted corner-sharing CuO5 square pyramids. In the second Cu site, Cu(2) is bonded in a linear geometry to two equivalent O(1) atoms. In the third Cu site, Cu(3) is bonded in a rectangular see-saw-like geometry to four equivalent O(2) atoms. In the fourth Cu site, Cu(4) is bonded in a rectangular see-saw-like geometry to four equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Cu(2), two equivalent Cu(1), and two equivalent Cu(4) atoms to form a mixture of corner and edge-sharing OCu5 square pyramids. In the second O site, O(2) is bonded to one Cu(1) and four equivalent Cu(3) atoms to form a mixture of corner and edge-sharing OCu5 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cu4O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.048
_cell_length_b   4.048
_cell_length_c   9.386
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   153.840
_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  0.000  0.500  0.763  1.0
  Cu  Cu1  1  0.500  0.000  0.237  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  Cu  Cu3  1  0.000  0.000  0.500  1.0
  Cu  Cu4  1  0.500  0.000  0.796  1.0
  Cu  Cu5  1  0.000  0.500  0.204  1.0
  Cu  Cu6  1  0.500  0.500  0.000  1.0
  Cu  Cu7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.000  0.000  0.203  1.0
  O  O9  1  0.000  0.000  0.797  1.0
  O  O10  1  0.000  0.500  0.508  1.0
  O  O11  1  0.500  0.000  0.492  1.0
  O  O12  1  0.500  0.500  0.203  1.0
  O  O13  1  0.500  0.500  0.797  1.0
[/CIF]
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The structure described by Cu4O3 crystallizes in the tetragonal P4/nmm space group. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(2) and four equivalent O(1) atoms to form distorted corner-sharing CuO5 square pyramids. In the second Cu site, Cu(2) is bonded in a linear geometry to two equivalent O(1) atoms. In the third Cu site, Cu(3) is bonded in a rectangular see-saw-like geometry to four equivalent O(2) atoms. In the fourth Cu site, Cu(4) is bonded in a rectangular see-saw-like geometry to four equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Cu(2), two equivalent Cu(1), and two equivalent Cu(4) atoms to form a mixture of corner and edge-sharing OCu5 square pyramids. In the second O site, O(2) is bonded to one Cu(1) and four equivalent Cu(3) atoms to form a mixture of corner and edge-sharing OCu5 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cu4O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.048
_cell_length_b   4.048
_cell_length_c   9.386
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   153.840
_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  0.000  0.500  0.763  1.0
  Cu  Cu1  1  0.500  0.000  0.237  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  Cu  Cu3  1  0.000  0.000  0.500  1.0
  Cu  Cu4  1  0.500  0.000  0.796  1.0
  Cu  Cu5  1  0.000  0.500  0.204  1.0
  Cu  Cu6  1  0.500  0.500  0.000  1.0
  Cu  Cu7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.000  0.000  0.203  1.0
  O  O9  1  0.000  0.000  0.797  1.0
  O  O10  1  0.000  0.500  0.508  1.0
  O  O11  1  0.500  0.000  0.492  1.0
  O  O12  1  0.500  0.500  0.203  1.0
  O  O13  1  0.500  0.500  0.797  1.0
[/CIF]
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