The compound described by FeTiO4 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic P2_1 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 and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 26°. Fe(1) is bonded to one O(3), one O(4), two equivalent O(1), and two 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 range from 24-25°. 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(1) 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(1) atom. is represented by the CIF file [CIF]
data_TiFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.817
_cell_length_b   3.817
_cell_length_c   5.520
_cell_angle_alpha   110.192
_cell_angle_beta   110.170
_cell_angle_gamma   90.120
_symmetry_Int_Tables_number   1
_cell_volume   70.155
_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  0.000  0.000  1.000  1.0
  O  O1  1  0.457  0.957  0.913  1.0
  O  O2  1  0.043  0.543  0.087  1.0
  O  O3  1  0.795  0.795  0.591  1.0
  O  O4  1  0.204  0.205  0.409  1.0
  Ti  Ti5  1  0.250  0.750  0.500  1.0
[/CIF]
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The compound described by FeTiO4 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic P2_1 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 and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 26°. Fe(1) is bonded to one O(3), one O(4), two equivalent O(1), and two 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 range from 24-25°. 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(1) 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(1) atom. is represented by the CIF file [CIF]
data_TiFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.817
_cell_length_b   3.817
_cell_length_c   5.520
_cell_angle_alpha   110.192
_cell_angle_beta   110.170
_cell_angle_gamma   90.120
_symmetry_Int_Tables_number   1
_cell_volume   70.155
_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  0.000  0.000  1.000  1.0
  O  O1  1  0.457  0.957  0.913  1.0
  O  O2  1  0.043  0.543  0.087  1.0
  O  O3  1  0.795  0.795  0.591  1.0
  O  O4  1  0.204  0.205  0.409  1.0
  Ti  Ti5  1  0.250  0.750  0.500  1.0
[/CIF]
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