The material structure described by FeTiO3 is Ilmenite-like structured and crystallizes in the trigonal R3c space group. Ti(1) is bonded to six equivalent O(1) atoms to form TiO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with six equivalent Ti(1)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and  a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-59°. Fe(1) is bonded to six equivalent O(1) atoms to form FeO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with six equivalent Fe(1)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra, and  a faceface with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-59°. O(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ti(1) and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_TiFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.422
_cell_length_b   5.422
_cell_length_c   5.422
_cell_angle_alpha   56.016
_cell_angle_beta   56.016
_cell_angle_gamma   56.016
_symmetry_Int_Tables_number   1
_cell_volume   102.295
_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  0.294  0.294  0.294  1.0
  Ti  Ti1  1  0.794  0.794  0.794  1.0
  Fe  Fe2  1  0.998  0.998  0.998  1.0
  Fe  Fe3  1  0.498  0.498  0.498  1.0
  O  O4  1  0.571  0.195  0.918  1.0
  O  O5  1  0.195  0.918  0.571  1.0
  O  O6  1  0.918  0.571  0.195  1.0
  O  O7  1  0.418  0.695  0.071  1.0
  O  O8  1  0.071  0.418  0.695  1.0
  O  O9  1  0.695  0.071  0.418  1.0
[/CIF]
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The material structure described by FeTiO3 is Ilmenite-like structured and crystallizes in the trigonal R3c space group. Ti(1) is bonded to six equivalent O(1) atoms to form TiO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with six equivalent Ti(1)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and  a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-59°. Fe(1) is bonded to six equivalent O(1) atoms to form FeO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with six equivalent Fe(1)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra, and  a faceface with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-59°. O(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ti(1) and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_TiFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.422
_cell_length_b   5.422
_cell_length_c   5.422
_cell_angle_alpha   56.016
_cell_angle_beta   56.016
_cell_angle_gamma   56.016
_symmetry_Int_Tables_number   1
_cell_volume   102.295
_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  0.294  0.294  0.294  1.0
  Ti  Ti1  1  0.794  0.794  0.794  1.0
  Fe  Fe2  1  0.998  0.998  0.998  1.0
  Fe  Fe3  1  0.498  0.498  0.498  1.0
  O  O4  1  0.571  0.195  0.918  1.0
  O  O5  1  0.195  0.918  0.571  1.0
  O  O6  1  0.918  0.571  0.195  1.0
  O  O7  1  0.418  0.695  0.071  1.0
  O  O8  1  0.071  0.418  0.695  1.0
  O  O9  1  0.695  0.071  0.418  1.0
[/CIF]
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