The structure described by FeTiO4 is beta Vanadium nitride-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(3), one O(7), one O(8), and two equivalent O(6) atoms to form distorted TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 pentagonal pyramids,  an edgeedge with one Fe(1)O6 octahedra, and edges with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles are 23°. In the second Ti site, Ti(2) is bonded to one O(2), one O(4), one O(7), one O(8), and two equivalent O(5) atoms to form distorted TiO6 pentagonal pyramids that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 pentagonal pyramids,  an edgeedge with one Fe(2)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-29°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(4), one O(5), one O(8), and two equivalent O(2) atoms to form distorted FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra, and edges with three equivalent Ti(2)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 24-27°. In the second Fe site, Fe(2) is bonded to one O(3), one O(4), one O(6), one O(7), and two equivalent O(1) atoms to form distorted FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra, and  an edgeedge with one Ti(2)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 22-27°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a T-shaped geometry to one Ti(1) and two equivalent Fe(2) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Ti(2) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Ti(1), one Fe(1), and one Fe(2) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Ti(2), one Fe(1), and one Fe(2) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to two equivalent Ti(2) and one Fe(1) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to two equivalent Ti(1) and one Fe(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to one Ti(1), one Ti(2), and one Fe(2) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Ti(1), one Ti(2), and one Fe(1) atom. is represented by the CIF file [CIF]
data_TiFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.796
_cell_length_b   3.822
_cell_length_c   5.527
_cell_angle_alpha   110.229
_cell_angle_beta   110.086
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   70.021
_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
  Fe  Fe0  1  0.999  0.999  0.998  1.0
  O  O1  1  0.956  0.456  0.912  1.0
  O  O2  1  0.544  0.044  0.088  1.0
  O  O3  1  0.796  0.796  0.592  1.0
  O  O4  1  0.204  0.204  0.408  1.0
  Ti  Ti5  1  0.751  0.251  0.502  1.0
[/CIF]
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The structure described by FeTiO4 is beta Vanadium nitride-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(3), one O(7), one O(8), and two equivalent O(6) atoms to form distorted TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 pentagonal pyramids,  an edgeedge with one Fe(1)O6 octahedra, and edges with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles are 23°. In the second Ti site, Ti(2) is bonded to one O(2), one O(4), one O(7), one O(8), and two equivalent O(5) atoms to form distorted TiO6 pentagonal pyramids that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 pentagonal pyramids,  an edgeedge with one Fe(2)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-29°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(4), one O(5), one O(8), and two equivalent O(2) atoms to form distorted FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra, and edges with three equivalent Ti(2)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 24-27°. In the second Fe site, Fe(2) is bonded to one O(3), one O(4), one O(6), one O(7), and two equivalent O(1) atoms to form distorted FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra, and  an edgeedge with one Ti(2)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 22-27°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a T-shaped geometry to one Ti(1) and two equivalent Fe(2) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Ti(2) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Ti(1), one Fe(1), and one Fe(2) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Ti(2), one Fe(1), and one Fe(2) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to two equivalent Ti(2) and one Fe(1) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to two equivalent Ti(1) and one Fe(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to one Ti(1), one Ti(2), and one Fe(2) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Ti(1), one Ti(2), and one Fe(1) atom. is represented by the CIF file [CIF]
data_TiFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.796
_cell_length_b   3.822
_cell_length_c   5.527
_cell_angle_alpha   110.229
_cell_angle_beta   110.086
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   70.021
_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
  Fe  Fe0  1  0.999  0.999  0.998  1.0
  O  O1  1  0.956  0.456  0.912  1.0
  O  O2  1  0.544  0.044  0.088  1.0
  O  O3  1  0.796  0.796  0.592  1.0
  O  O4  1  0.204  0.204  0.408  1.0
  Ti  Ti5  1  0.751  0.251  0.502  1.0
[/CIF]
.