The structure described by Cu3O4 crystallizes in the orthorhombic Ibam 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) and two equivalent O(2) atoms. In the second Cu site, Cu(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form edge-sharing CuO6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Cu(1) and two equivalent Cu(2) atoms to form a mixture of corner and edge-sharing OCu4 trigonal pyramids. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Cu(2) and two equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cu3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.830
_cell_length_b   5.828
_cell_length_c   5.829
_cell_angle_alpha   118.546
_cell_angle_beta   109.973
_cell_angle_gamma   100.415
_symmetry_Int_Tables_number   1
_cell_volume   148.648
_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  0.000  0.500  1.0
  Cu  Cu1  1  0.000  0.500  0.500  1.0
  Cu  Cu2  1  0.000  0.500  0.000  1.0
  Cu  Cu3  1  0.500  0.500  0.500  1.0
  Cu  Cu4  1  0.000  0.000  0.000  1.0
  Cu  Cu5  1  0.500  0.000  0.000  1.0
  O  O6  1  0.804  0.750  0.554  1.0
  O  O7  1  0.665  0.245  0.420  1.0
  O  O8  1  0.804  0.250  0.054  1.0
  O  O9  1  0.825  0.745  0.080  1.0
  O  O10  1  0.175  0.255  0.920  1.0
  O  O11  1  0.196  0.750  0.946  1.0
  O  O12  1  0.335  0.755  0.580  1.0
  O  O13  1  0.196  0.250  0.446  1.0
[/CIF]
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The structure described by Cu3O4 crystallizes in the orthorhombic Ibam 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) and two equivalent O(2) atoms. In the second Cu site, Cu(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form edge-sharing CuO6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Cu(1) and two equivalent Cu(2) atoms to form a mixture of corner and edge-sharing OCu4 trigonal pyramids. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Cu(2) and two equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cu3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.830
_cell_length_b   5.828
_cell_length_c   5.829
_cell_angle_alpha   118.546
_cell_angle_beta   109.973
_cell_angle_gamma   100.415
_symmetry_Int_Tables_number   1
_cell_volume   148.648
_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  0.000  0.500  1.0
  Cu  Cu1  1  0.000  0.500  0.500  1.0
  Cu  Cu2  1  0.000  0.500  0.000  1.0
  Cu  Cu3  1  0.500  0.500  0.500  1.0
  Cu  Cu4  1  0.000  0.000  0.000  1.0
  Cu  Cu5  1  0.500  0.000  0.000  1.0
  O  O6  1  0.804  0.750  0.554  1.0
  O  O7  1  0.665  0.245  0.420  1.0
  O  O8  1  0.804  0.250  0.054  1.0
  O  O9  1  0.825  0.745  0.080  1.0
  O  O10  1  0.175  0.255  0.920  1.0
  O  O11  1  0.196  0.750  0.946  1.0
  O  O12  1  0.335  0.755  0.580  1.0
  O  O13  1  0.196  0.250  0.446  1.0
[/CIF]
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