The structure described by Cu3TiO4 crystallizes in the monoclinic Cm space group. Ti(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form distorted edge-sharing TiO6 octahedra. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a linear geometry to one O(1) and one O(4) atom. In the second Cu site, Cu(2) is bonded in a linear geometry to one O(2) and one O(3) atom. In the third Cu site, Cu(3) is bonded in a 4-coordinate geometry to one O(1), one O(2), and two equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Ti(1), one Cu(1), and one Cu(3) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ti(1), one Cu(2), and one Cu(3) atom. In the third O site, O(3) is bonded to one Ti(1), one Cu(2), and two equivalent Cu(3) atoms to form corner-sharing OTiCu3 tetrahedra. In the fourth O site, O(4) is bonded in a trigonal planar geometry to two equivalent Ti(1) and one Cu(1) atom. is represented by the CIF card [CIF]
data_TiCu3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.090
_cell_length_b   6.090
_cell_length_c   7.264
_cell_angle_alpha   55.724
_cell_angle_beta   55.724
_cell_angle_gamma   28.345
_symmetry_Int_Tables_number   1
_cell_volume   104.119
_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  0.694  0.694  0.126  1.0
  Cu  Cu1  1  0.007  0.007  0.971  1.0
  Cu  Cu2  1  0.333  0.333  0.354  1.0
  Cu  Cu3  1  0.942  0.942  0.593  1.0
  O  O4  1  0.884  0.884  0.896  1.0
  O  O5  1  0.195  0.195  0.309  1.0
  O  O6  1  0.463  0.463  0.414  1.0
  O  O7  1  0.148  0.148  0.004  1.0
[/CIF]
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The structure described by Cu3TiO4 crystallizes in the monoclinic Cm space group. Ti(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form distorted edge-sharing TiO6 octahedra. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a linear geometry to one O(1) and one O(4) atom. In the second Cu site, Cu(2) is bonded in a linear geometry to one O(2) and one O(3) atom. In the third Cu site, Cu(3) is bonded in a 4-coordinate geometry to one O(1), one O(2), and two equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Ti(1), one Cu(1), and one Cu(3) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ti(1), one Cu(2), and one Cu(3) atom. In the third O site, O(3) is bonded to one Ti(1), one Cu(2), and two equivalent Cu(3) atoms to form corner-sharing OTiCu3 tetrahedra. In the fourth O site, O(4) is bonded in a trigonal planar geometry to two equivalent Ti(1) and one Cu(1) atom. is represented by the CIF card [CIF]
data_TiCu3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.090
_cell_length_b   6.090
_cell_length_c   7.264
_cell_angle_alpha   55.724
_cell_angle_beta   55.724
_cell_angle_gamma   28.345
_symmetry_Int_Tables_number   1
_cell_volume   104.119
_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  0.694  0.694  0.126  1.0
  Cu  Cu1  1  0.007  0.007  0.971  1.0
  Cu  Cu2  1  0.333  0.333  0.354  1.0
  Cu  Cu3  1  0.942  0.942  0.593  1.0
  O  O4  1  0.884  0.884  0.896  1.0
  O  O5  1  0.195  0.195  0.309  1.0
  O  O6  1  0.463  0.463  0.414  1.0
  O  O7  1  0.148  0.148  0.004  1.0
[/CIF]
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