The material structure described by FeTiO3 crystallizes in the orthorhombic Cmcm space group. Ti(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 48°. Fe(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Ti(1) and three equivalent Fe(1) atoms. In the second O site, O(2) is bonded to two equivalent Ti(1) and two equivalent Fe(1) atoms to form distorted corner-sharing OTi2Fe2 tetrahedra. is represented by the CIF card [CIF]
data_TiFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.921
_cell_length_b   5.012
_cell_length_c   7.257
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   106.940
_symmetry_Int_Tables_number   1
_cell_volume   101.613
_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  0.000  0.000  0.000  1.0
  Ti  Ti1  1  0.000  0.000  0.500  1.0
  Fe  Fe2  1  0.747  0.494  0.250  1.0
  Fe  Fe3  1  0.253  0.506  0.750  1.0
  O  O4  1  0.369  0.739  0.435  1.0
  O  O5  1  0.369  0.739  0.065  1.0
  O  O6  1  0.916  0.832  0.750  1.0
  O  O7  1  0.631  0.261  0.935  1.0
  O  O8  1  0.631  0.261  0.565  1.0
  O  O9  1  0.084  0.168  0.250  1.0
[/CIF]
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The material structure described by FeTiO3 crystallizes in the orthorhombic Cmcm space group. Ti(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 48°. Fe(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Ti(1) and three equivalent Fe(1) atoms. In the second O site, O(2) is bonded to two equivalent Ti(1) and two equivalent Fe(1) atoms to form distorted corner-sharing OTi2Fe2 tetrahedra. is represented by the CIF card [CIF]
data_TiFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.921
_cell_length_b   5.012
_cell_length_c   7.257
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   106.940
_symmetry_Int_Tables_number   1
_cell_volume   101.613
_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  0.000  0.000  0.000  1.0
  Ti  Ti1  1  0.000  0.000  0.500  1.0
  Fe  Fe2  1  0.747  0.494  0.250  1.0
  Fe  Fe3  1  0.253  0.506  0.750  1.0
  O  O4  1  0.369  0.739  0.435  1.0
  O  O5  1  0.369  0.739  0.065  1.0
  O  O6  1  0.916  0.832  0.750  1.0
  O  O7  1  0.631  0.261  0.935  1.0
  O  O8  1  0.631  0.261  0.565  1.0
  O  O9  1  0.084  0.168  0.250  1.0
[/CIF]
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