The crystal structure described by Cu3TiO4 crystallizes in the monoclinic P2/m space group. Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TiO6 octahedra that share edges with two equivalent Ti(1)O6 octahedra and edges with four equivalent Cu(3)O6 octahedra. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a linear geometry to two equivalent O(2) atoms. 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 to two equivalent O(2) and four equivalent O(1) atoms to form CuO6 octahedra that share edges with two equivalent Cu(3)O6 octahedra and edges with four equivalent Ti(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Ti(1), one Cu(2), and two equivalent Cu(3) atoms to form distorted OTiCu3 tetrahedra that share corners with six equivalent O(1)TiCu3 tetrahedra, corners with four equivalent O(2)Ti2Cu2 trigonal pyramids,  an edgeedge with one O(1)TiCu3 tetrahedra, and edges with two equivalent O(2)Ti2Cu2 trigonal pyramids. In the second O site, O(2) is bonded to two equivalent Ti(1), one Cu(1), and one Cu(3) atom to form distorted OTi2Cu2 trigonal pyramids that share corners with four equivalent O(1)TiCu3 tetrahedra, corners with six equivalent O(2)Ti2Cu2 trigonal pyramids, edges with two equivalent O(1)TiCu3 tetrahedra, and  an edgeedge with one O(2)Ti2Cu2 trigonal pyramid. is represented by the CIF file [CIF]
data_TiCu3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.998
_cell_length_b   5.490
_cell_length_c   5.974
_cell_angle_alpha   74.061
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   94.538
_cell_formula_units_Z   1
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
  Ti  Ti0  1  0.500  0.000  0.500  1.0
  Cu  Cu1  1  0.000  0.000  0.000  1.0
  Cu  Cu2  1  0.500  0.500  0.000  1.0
  Cu  Cu3  1  0.000  0.500  0.500  1.0
  O  O4  1  0.500  0.624  0.675  1.0
  O  O5  1  0.000  0.068  0.687  1.0
  O  O6  1  0.500  0.376  0.325  1.0
  O  O7  1  0.000  0.932  0.313  1.0
[/CIF]
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The crystal structure described by Cu3TiO4 crystallizes in the monoclinic P2/m space group. Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TiO6 octahedra that share edges with two equivalent Ti(1)O6 octahedra and edges with four equivalent Cu(3)O6 octahedra. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a linear geometry to two equivalent O(2) atoms. 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 to two equivalent O(2) and four equivalent O(1) atoms to form CuO6 octahedra that share edges with two equivalent Cu(3)O6 octahedra and edges with four equivalent Ti(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Ti(1), one Cu(2), and two equivalent Cu(3) atoms to form distorted OTiCu3 tetrahedra that share corners with six equivalent O(1)TiCu3 tetrahedra, corners with four equivalent O(2)Ti2Cu2 trigonal pyramids,  an edgeedge with one O(1)TiCu3 tetrahedra, and edges with two equivalent O(2)Ti2Cu2 trigonal pyramids. In the second O site, O(2) is bonded to two equivalent Ti(1), one Cu(1), and one Cu(3) atom to form distorted OTi2Cu2 trigonal pyramids that share corners with four equivalent O(1)TiCu3 tetrahedra, corners with six equivalent O(2)Ti2Cu2 trigonal pyramids, edges with two equivalent O(1)TiCu3 tetrahedra, and  an edgeedge with one O(2)Ti2Cu2 trigonal pyramid. is represented by the CIF file [CIF]
data_TiCu3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.998
_cell_length_b   5.490
_cell_length_c   5.974
_cell_angle_alpha   74.061
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   94.538
_cell_formula_units_Z   1
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
  Ti  Ti0  1  0.500  0.000  0.500  1.0
  Cu  Cu1  1  0.000  0.000  0.000  1.0
  Cu  Cu2  1  0.500  0.500  0.000  1.0
  Cu  Cu3  1  0.000  0.500  0.500  1.0
  O  O4  1  0.500  0.624  0.675  1.0
  O  O5  1  0.000  0.068  0.687  1.0
  O  O6  1  0.500  0.376  0.325  1.0
  O  O7  1  0.000  0.932  0.313  1.0
[/CIF]
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