The material structure described by FeTiO3 crystallizes in the triclinic P-1 space group. Ti(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form distorted TiO5 trigonal bipyramids that share corners with five equivalent Fe(1)O4 tetrahedra,  an edgeedge with one Fe(1)O4 tetrahedra, and edges with two equivalent Ti(1)O5 trigonal bipyramids. Fe(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form distorted FeO4 tetrahedra that share corners with five equivalent Ti(1)O5 trigonal bipyramids,  an edgeedge with one Fe(1)O4 tetrahedra, and  an edgeedge with one Ti(1)O5 trigonal bipyramid. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ti(1) and one Fe(1) atom. In the second O site, O(2) is bonded to two equivalent Ti(1) and two equivalent Fe(1) atoms to form distorted edge-sharing OTi2Fe2 trigonal pyramids. In the third O site, O(3) is bonded in a linear geometry to one Ti(1) and one Fe(1) atom. is represented by the CIF file [CIF]
data_TiFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.025
_cell_length_b   6.052
_cell_length_c   6.174
_cell_angle_alpha   127.276
_cell_angle_beta   145.338
_cell_angle_gamma   39.495
_symmetry_Int_Tables_number   1
_cell_volume   161.990
_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  0.752  0.712  0.833  1.0
  Ti  Ti1  1  0.248  0.288  0.167  1.0
  Fe  Fe2  1  0.322  0.503  0.871  1.0
  Fe  Fe3  1  0.678  0.497  0.129  1.0
  O  O4  1  0.935  0.385  0.688  1.0
  O  O5  1  0.543  0.210  0.778  1.0
  O  O6  1  0.298  0.420  0.083  1.0
  O  O7  1  0.065  0.615  0.312  1.0
  O  O8  1  0.457  0.790  0.222  1.0
  O  O9  1  0.702  0.580  0.917  1.0
[/CIF]
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The material structure described by FeTiO3 crystallizes in the triclinic P-1 space group. Ti(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form distorted TiO5 trigonal bipyramids that share corners with five equivalent Fe(1)O4 tetrahedra,  an edgeedge with one Fe(1)O4 tetrahedra, and edges with two equivalent Ti(1)O5 trigonal bipyramids. Fe(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form distorted FeO4 tetrahedra that share corners with five equivalent Ti(1)O5 trigonal bipyramids,  an edgeedge with one Fe(1)O4 tetrahedra, and  an edgeedge with one Ti(1)O5 trigonal bipyramid. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ti(1) and one Fe(1) atom. In the second O site, O(2) is bonded to two equivalent Ti(1) and two equivalent Fe(1) atoms to form distorted edge-sharing OTi2Fe2 trigonal pyramids. In the third O site, O(3) is bonded in a linear geometry to one Ti(1) and one Fe(1) atom. is represented by the CIF file [CIF]
data_TiFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.025
_cell_length_b   6.052
_cell_length_c   6.174
_cell_angle_alpha   127.276
_cell_angle_beta   145.338
_cell_angle_gamma   39.495
_symmetry_Int_Tables_number   1
_cell_volume   161.990
_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  0.752  0.712  0.833  1.0
  Ti  Ti1  1  0.248  0.288  0.167  1.0
  Fe  Fe2  1  0.322  0.503  0.871  1.0
  Fe  Fe3  1  0.678  0.497  0.129  1.0
  O  O4  1  0.935  0.385  0.688  1.0
  O  O5  1  0.543  0.210  0.778  1.0
  O  O6  1  0.298  0.420  0.083  1.0
  O  O7  1  0.065  0.615  0.312  1.0
  O  O8  1  0.457  0.790  0.222  1.0
  O  O9  1  0.702  0.580  0.917  1.0
[/CIF]
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