The material structure described by FeTiO4 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal P-4m2 space group. Ti(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted TiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-27°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form distorted FeO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 25°. In the second Fe site, Fe(2) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form distorted FeO6 octahedra that share corners with four equivalent Fe(2)O6 octahedra and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted 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(1) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to two equivalent Ti(1) and one Fe(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to two equivalent Ti(1) and one Fe(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.793
_cell_length_b   3.793
_cell_length_c   5.567
_cell_angle_alpha   109.920
_cell_angle_beta   109.919
_cell_angle_gamma   89.993
_symmetry_Int_Tables_number   1
_cell_volume   70.173
_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  1.000  1.000  1.000  1.0
  O  O1  1  0.044  0.544  0.088  1.0
  O  O2  1  0.456  0.956  0.912  1.0
  O  O3  1  0.204  0.204  0.408  1.0
  O  O4  1  0.796  0.796  0.592  1.0
  Ti  Ti5  1  0.250  0.750  0.500  1.0
[/CIF]
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The material structure described by FeTiO4 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal P-4m2 space group. Ti(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted TiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-27°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form distorted FeO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 25°. In the second Fe site, Fe(2) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form distorted FeO6 octahedra that share corners with four equivalent Fe(2)O6 octahedra and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted 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(1) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to two equivalent Ti(1) and one Fe(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to two equivalent Ti(1) and one Fe(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.793
_cell_length_b   3.793
_cell_length_c   5.567
_cell_angle_alpha   109.920
_cell_angle_beta   109.919
_cell_angle_gamma   89.993
_symmetry_Int_Tables_number   1
_cell_volume   70.173
_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  1.000  1.000  1.000  1.0
  O  O1  1  0.044  0.544  0.088  1.0
  O  O2  1  0.456  0.956  0.912  1.0
  O  O3  1  0.204  0.204  0.408  1.0
  O  O4  1  0.796  0.796  0.592  1.0
  Ti  Ti5  1  0.250  0.750  0.500  1.0
[/CIF]
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