The structure described by Cu3TiO4 crystallizes in the trigonal P-3m1 space group. Ti(1) is bonded to six equivalent O(2) atoms to form edge-sharing TiO6 octahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a linear geometry to one O(1) and one O(2) atom. In the second Cu site, Cu(2) is bonded to six 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 one Cu(1) and three equivalent Cu(2) atoms to form distorted OCu4 trigonal pyramids that share  a cornercorner with one O(2)Ti3Cu trigonal pyramid, corners with nine equivalent O(1)Cu4 trigonal pyramids, and edges with three equivalent O(1)Cu4 trigonal pyramids. In the second O site, O(2) is bonded to three equivalent Ti(1) and one Cu(1) atom to form distorted OTi3Cu trigonal pyramids that share  a cornercorner with one O(1)Cu4 trigonal pyramid, corners with nine equivalent O(2)Ti3Cu trigonal pyramids, and edges with three equivalent O(2)Ti3Cu trigonal pyramids. is represented by the CIF file [CIF]
data_TiCu3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.010
_cell_length_b   3.010
_cell_length_c   11.606
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   91.058
_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  0.000  0.000  0.000  1.0
  Cu  Cu1  1  0.333  0.667  0.255  1.0
  Cu  Cu2  1  0.667  0.333  0.745  1.0
  Cu  Cu3  1  0.000  0.000  0.500  1.0
  O  O4  1  0.333  0.667  0.410  1.0
  O  O5  1  0.667  0.333  0.590  1.0
  O  O6  1  0.667  0.333  0.908  1.0
  O  O7  1  0.333  0.667  0.092  1.0
[/CIF]
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The structure described by Cu3TiO4 crystallizes in the trigonal P-3m1 space group. Ti(1) is bonded to six equivalent O(2) atoms to form edge-sharing TiO6 octahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a linear geometry to one O(1) and one O(2) atom. In the second Cu site, Cu(2) is bonded to six 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 one Cu(1) and three equivalent Cu(2) atoms to form distorted OCu4 trigonal pyramids that share  a cornercorner with one O(2)Ti3Cu trigonal pyramid, corners with nine equivalent O(1)Cu4 trigonal pyramids, and edges with three equivalent O(1)Cu4 trigonal pyramids. In the second O site, O(2) is bonded to three equivalent Ti(1) and one Cu(1) atom to form distorted OTi3Cu trigonal pyramids that share  a cornercorner with one O(1)Cu4 trigonal pyramid, corners with nine equivalent O(2)Ti3Cu trigonal pyramids, and edges with three equivalent O(2)Ti3Cu trigonal pyramids. is represented by the CIF file [CIF]
data_TiCu3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.010
_cell_length_b   3.010
_cell_length_c   11.606
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   91.058
_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  0.000  0.000  0.000  1.0
  Cu  Cu1  1  0.333  0.667  0.255  1.0
  Cu  Cu2  1  0.667  0.333  0.745  1.0
  Cu  Cu3  1  0.000  0.000  0.500  1.0
  O  O4  1  0.333  0.667  0.410  1.0
  O  O5  1  0.667  0.333  0.590  1.0
  O  O6  1  0.667  0.333  0.908  1.0
  O  O7  1  0.333  0.667  0.092  1.0
[/CIF]
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