The crystal structure described by Cu3Ti4O12 crystallizes in the cubic Im-3 space group. Ti(1) is bonded to six equivalent O(1) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 43°. Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. O(1) is bonded in a distorted trigonal planar geometry to two equivalent Ti(1) and one Cu(1) atom. is represented by the CIF file [CIF]
data_Ti4(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.408
_cell_length_b   6.408
_cell_length_c   6.408
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   202.512
_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  0.500  0.500  1.0
  Ti  Ti1  1  0.000  0.500  0.000  1.0
  Ti  Ti2  1  0.000  0.000  0.500  1.0
  Ti  Ti3  1  0.500  0.000  0.000  1.0
  Cu  Cu4  1  0.500  0.500  0.000  1.0
  Cu  Cu5  1  0.500  0.000  0.500  1.0
  Cu  Cu6  1  0.000  0.500  0.500  1.0
  O  O7  1  0.315  0.823  0.138  1.0
  O  O8  1  0.685  0.177  0.862  1.0
  O  O9  1  0.685  0.823  0.508  1.0
  O  O10  1  0.862  0.685  0.177  1.0
  O  O11  1  0.823  0.138  0.315  1.0
  O  O12  1  0.177  0.492  0.315  1.0
  O  O13  1  0.492  0.315  0.177  1.0
  O  O14  1  0.177  0.862  0.685  1.0
  O  O15  1  0.315  0.177  0.492  1.0
  O  O16  1  0.138  0.315  0.823  1.0
  O  O17  1  0.823  0.508  0.685  1.0
  O  O18  1  0.508  0.685  0.823  1.0
[/CIF]
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The crystal structure described by Cu3Ti4O12 crystallizes in the cubic Im-3 space group. Ti(1) is bonded to six equivalent O(1) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 43°. Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. O(1) is bonded in a distorted trigonal planar geometry to two equivalent Ti(1) and one Cu(1) atom. is represented by the CIF file [CIF]
data_Ti4(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.408
_cell_length_b   6.408
_cell_length_c   6.408
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   202.512
_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  0.500  0.500  1.0
  Ti  Ti1  1  0.000  0.500  0.000  1.0
  Ti  Ti2  1  0.000  0.000  0.500  1.0
  Ti  Ti3  1  0.500  0.000  0.000  1.0
  Cu  Cu4  1  0.500  0.500  0.000  1.0
  Cu  Cu5  1  0.500  0.000  0.500  1.0
  Cu  Cu6  1  0.000  0.500  0.500  1.0
  O  O7  1  0.315  0.823  0.138  1.0
  O  O8  1  0.685  0.177  0.862  1.0
  O  O9  1  0.685  0.823  0.508  1.0
  O  O10  1  0.862  0.685  0.177  1.0
  O  O11  1  0.823  0.138  0.315  1.0
  O  O12  1  0.177  0.492  0.315  1.0
  O  O13  1  0.492  0.315  0.177  1.0
  O  O14  1  0.177  0.862  0.685  1.0
  O  O15  1  0.315  0.177  0.492  1.0
  O  O16  1  0.138  0.315  0.823  1.0
  O  O17  1  0.823  0.508  0.685  1.0
  O  O18  1  0.508  0.685  0.823  1.0
[/CIF]
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