The compound described by Ti3O4 crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form edge-sharing TiO6 octahedra. In the second Ti site, Ti(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 3-5°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to two equivalent Ti(1) and two equivalent Ti(2) atoms. In the second O site, O(2) is bonded to one Ti(1) and four equivalent Ti(2) atoms to form a mixture of corner and edge-sharing OTi5 square pyramids. is represented by the CIF card [CIF]
data_Ti3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.010
_cell_length_b   5.011
_cell_length_c   3.014
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   108.702
_symmetry_Int_Tables_number   1
_cell_volume   71.677
_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  0.500  1.0
  Ti  Ti1  1  0.500  0.000  0.000  1.0
  Ti  Ti2  1  0.000  0.500  0.000  1.0
  O  O3  1  0.765  0.765  0.000  1.0
  O  O4  1  0.257  0.743  0.500  1.0
  O  O5  1  0.235  0.235  0.000  1.0
  O  O6  1  0.743  0.257  0.500  1.0
[/CIF]
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The compound described by Ti3O4 crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form edge-sharing TiO6 octahedra. In the second Ti site, Ti(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 3-5°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to two equivalent Ti(1) and two equivalent Ti(2) atoms. In the second O site, O(2) is bonded to one Ti(1) and four equivalent Ti(2) atoms to form a mixture of corner and edge-sharing OTi5 square pyramids. is represented by the CIF card [CIF]
data_Ti3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.010
_cell_length_b   5.011
_cell_length_c   3.014
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   108.702
_symmetry_Int_Tables_number   1
_cell_volume   71.677
_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  0.500  1.0
  Ti  Ti1  1  0.500  0.000  0.000  1.0
  Ti  Ti2  1  0.000  0.500  0.000  1.0
  O  O3  1  0.765  0.765  0.000  1.0
  O  O4  1  0.257  0.743  0.500  1.0
  O  O5  1  0.235  0.235  0.000  1.0
  O  O6  1  0.743  0.257  0.500  1.0
[/CIF]
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