The material structure described by Cu3TiO4 crystallizes in the monoclinic P2_1/c 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(1)O6 octahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CuO6 octahedra that share edges with two equivalent Cu(1)O6 octahedra and edges with four equivalent Ti(1)O6 octahedra. In the second Cu site, Cu(2) is bonded in a linear geometry to one O(1) and one O(2) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Ti(1), one Cu(2), and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ti(1), one Cu(1), and one Cu(2) atom. is represented by the CIF card [CIF]
data_TiCu3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.552
_cell_length_b   3.090
_cell_length_c   5.901
_cell_angle_alpha   62.971
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   187.607
_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
  Ti  Ti0  1  0.500  0.000  0.500  1.0
  Ti  Ti1  1  0.000  0.000  0.000  1.0
  Cu  Cu2  1  0.000  0.000  0.500  1.0
  Cu  Cu3  1  0.249  0.693  0.827  1.0
  Cu  Cu4  1  0.751  0.307  0.173  1.0
  Cu  Cu5  1  0.500  0.000  0.000  1.0
  Cu  Cu6  1  0.251  0.693  0.327  1.0
  Cu  Cu7  1  0.749  0.307  0.673  1.0
  O  O8  1  0.406  0.755  0.803  1.0
  O  O9  1  0.089  0.645  0.842  1.0
  O  O10  1  0.911  0.355  0.158  1.0
  O  O11  1  0.594  0.245  0.197  1.0
  O  O12  1  0.411  0.645  0.342  1.0
  O  O13  1  0.094  0.755  0.303  1.0
  O  O14  1  0.589  0.355  0.658  1.0
  O  O15  1  0.906  0.245  0.697  1.0
[/CIF]
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The material structure described by Cu3TiO4 crystallizes in the monoclinic P2_1/c 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(1)O6 octahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CuO6 octahedra that share edges with two equivalent Cu(1)O6 octahedra and edges with four equivalent Ti(1)O6 octahedra. In the second Cu site, Cu(2) is bonded in a linear geometry to one O(1) and one O(2) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Ti(1), one Cu(2), and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ti(1), one Cu(1), and one Cu(2) atom. is represented by the CIF card [CIF]
data_TiCu3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.552
_cell_length_b   3.090
_cell_length_c   5.901
_cell_angle_alpha   62.971
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   187.607
_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
  Ti  Ti0  1  0.500  0.000  0.500  1.0
  Ti  Ti1  1  0.000  0.000  0.000  1.0
  Cu  Cu2  1  0.000  0.000  0.500  1.0
  Cu  Cu3  1  0.249  0.693  0.827  1.0
  Cu  Cu4  1  0.751  0.307  0.173  1.0
  Cu  Cu5  1  0.500  0.000  0.000  1.0
  Cu  Cu6  1  0.251  0.693  0.327  1.0
  Cu  Cu7  1  0.749  0.307  0.673  1.0
  O  O8  1  0.406  0.755  0.803  1.0
  O  O9  1  0.089  0.645  0.842  1.0
  O  O10  1  0.911  0.355  0.158  1.0
  O  O11  1  0.594  0.245  0.197  1.0
  O  O12  1  0.411  0.645  0.342  1.0
  O  O13  1  0.094  0.755  0.303  1.0
  O  O14  1  0.589  0.355  0.658  1.0
  O  O15  1  0.906  0.245  0.697  1.0
[/CIF]
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