The material described by FeTiO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. Ti(1) is bonded to six equivalent O(1) atoms to form TiO6 octahedra that share corners with nine equivalent Fe(1)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra, and  a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-58°. Fe(1) is bonded to six equivalent O(1) atoms to form FeO6 octahedra that share corners with nine equivalent Ti(1)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and  a faceface with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-58°. O(1) is bonded to two equivalent Ti(1) and two equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing OTi2Fe2 trigonal pyramids. is represented by the CIF card [CIF]
data_TiFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.443
_cell_length_b   5.443
_cell_length_c   5.443
_cell_angle_alpha   55.717
_cell_angle_beta   55.717
_cell_angle_gamma   55.717
_symmetry_Int_Tables_number   1
_cell_volume   102.676
_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  0.650  0.650  0.650  1.0
  Ti  Ti1  1  0.350  0.350  0.350  1.0
  Fe  Fe2  1  0.851  0.851  0.851  1.0
  Fe  Fe3  1  0.149  0.149  0.149  1.0
  O  O4  1  0.066  0.732  0.443  1.0
  O  O5  1  0.732  0.443  0.066  1.0
  O  O6  1  0.443  0.066  0.732  1.0
  O  O7  1  0.933  0.268  0.557  1.0
  O  O8  1  0.557  0.933  0.268  1.0
  O  O9  1  0.268  0.557  0.933  1.0
[/CIF]
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The material described by FeTiO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. Ti(1) is bonded to six equivalent O(1) atoms to form TiO6 octahedra that share corners with nine equivalent Fe(1)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra, and  a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-58°. Fe(1) is bonded to six equivalent O(1) atoms to form FeO6 octahedra that share corners with nine equivalent Ti(1)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and  a faceface with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-58°. O(1) is bonded to two equivalent Ti(1) and two equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing OTi2Fe2 trigonal pyramids. is represented by the CIF card [CIF]
data_TiFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.443
_cell_length_b   5.443
_cell_length_c   5.443
_cell_angle_alpha   55.717
_cell_angle_beta   55.717
_cell_angle_gamma   55.717
_symmetry_Int_Tables_number   1
_cell_volume   102.676
_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  0.650  0.650  0.650  1.0
  Ti  Ti1  1  0.350  0.350  0.350  1.0
  Fe  Fe2  1  0.851  0.851  0.851  1.0
  Fe  Fe3  1  0.149  0.149  0.149  1.0
  O  O4  1  0.066  0.732  0.443  1.0
  O  O5  1  0.732  0.443  0.066  1.0
  O  O6  1  0.443  0.066  0.732  1.0
  O  O7  1  0.933  0.268  0.557  1.0
  O  O8  1  0.557  0.933  0.268  1.0
  O  O9  1  0.268  0.557  0.933  1.0
[/CIF]
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