The material structure described by Fe2TiO4 is Spinel-like structured and crystallizes in the triclinic P1 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(8) atom to form TiO6 octahedra that share corners with three equivalent Fe(1)O4 tetrahedra, corners with three equivalent Fe(3)O4 tetrahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form TiO6 octahedra that share corners with three equivalent Fe(1)O4 tetrahedra, corners with three equivalent Fe(3)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(4), one O(7), and one O(8) atom to form FeO4 tetrahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, and corners with three equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-64°. In the second Fe site, Fe(2) is bonded to one O(2), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form FeO6 octahedra that share corners with three equivalent Fe(1)O4 tetrahedra, corners with three equivalent Fe(3)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. In the third Fe site, Fe(3) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form FeO4 tetrahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, and corners with three equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-64°. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form FeO6 octahedra that share corners with three equivalent Fe(1)O4 tetrahedra, corners with three equivalent Fe(3)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Ti(2), one Fe(3), and one Fe(4) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Ti(2), one Fe(2), and one Fe(3) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Ti(2), one Fe(1), and one Fe(2) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Ti(2), one Fe(1), and one Fe(4) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Fe(2), one Fe(3), and one Fe(4) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Ti(2), one Fe(2), one Fe(3), and one Fe(4) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Ti(2), one Fe(1), one Fe(2), and one Fe(4) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Ti(1), one Fe(1), one Fe(2), and one Fe(4) atom. is represented by the CIF file [CIF]
data_Ti(FeO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.045
_cell_length_b   6.198
_cell_length_c   6.031
_cell_angle_alpha   60.330
_cell_angle_beta   91.195
_cell_angle_gamma   119.903
_symmetry_Int_Tables_number   1
_cell_volume   162.364
_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  1.000  0.501  0.502  1.0
  Ti  Ti1  1  0.500  0.500  0.497  1.0
  Fe  Fe2  1  0.887  0.774  0.863  1.0
  Fe  Fe3  1  0.498  0.998  0.500  1.0
  Fe  Fe4  1  0.115  0.229  0.134  1.0
  Fe  Fe5  1  0.501  1.000  0.999  1.0
  O  O6  1  0.243  0.496  0.281  1.0
  O  O7  1  0.255  0.500  0.722  1.0
  O  O8  1  0.745  0.498  0.279  1.0
  O  O9  1  0.756  0.502  0.721  1.0
  O  O10  1  0.232  0.941  0.275  1.0
  O  O11  1  0.711  0.939  0.281  1.0
  O  O12  1  0.289  0.062  0.722  1.0
  O  O13  1  0.769  0.060  0.723  1.0
[/CIF]
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The material structure described by Fe2TiO4 is Spinel-like structured and crystallizes in the triclinic P1 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(8) atom to form TiO6 octahedra that share corners with three equivalent Fe(1)O4 tetrahedra, corners with three equivalent Fe(3)O4 tetrahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form TiO6 octahedra that share corners with three equivalent Fe(1)O4 tetrahedra, corners with three equivalent Fe(3)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(4), one O(7), and one O(8) atom to form FeO4 tetrahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, and corners with three equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-64°. In the second Fe site, Fe(2) is bonded to one O(2), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form FeO6 octahedra that share corners with three equivalent Fe(1)O4 tetrahedra, corners with three equivalent Fe(3)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. In the third Fe site, Fe(3) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form FeO4 tetrahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, and corners with three equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-64°. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form FeO6 octahedra that share corners with three equivalent Fe(1)O4 tetrahedra, corners with three equivalent Fe(3)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Ti(2), one Fe(3), and one Fe(4) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Ti(2), one Fe(2), and one Fe(3) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Ti(2), one Fe(1), and one Fe(2) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Ti(2), one Fe(1), and one Fe(4) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Fe(2), one Fe(3), and one Fe(4) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Ti(2), one Fe(2), one Fe(3), and one Fe(4) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Ti(2), one Fe(1), one Fe(2), and one Fe(4) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Ti(1), one Fe(1), one Fe(2), and one Fe(4) atom. is represented by the CIF file [CIF]
data_Ti(FeO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.045
_cell_length_b   6.198
_cell_length_c   6.031
_cell_angle_alpha   60.330
_cell_angle_beta   91.195
_cell_angle_gamma   119.903
_symmetry_Int_Tables_number   1
_cell_volume   162.364
_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  1.000  0.501  0.502  1.0
  Ti  Ti1  1  0.500  0.500  0.497  1.0
  Fe  Fe2  1  0.887  0.774  0.863  1.0
  Fe  Fe3  1  0.498  0.998  0.500  1.0
  Fe  Fe4  1  0.115  0.229  0.134  1.0
  Fe  Fe5  1  0.501  1.000  0.999  1.0
  O  O6  1  0.243  0.496  0.281  1.0
  O  O7  1  0.255  0.500  0.722  1.0
  O  O8  1  0.745  0.498  0.279  1.0
  O  O9  1  0.756  0.502  0.721  1.0
  O  O10  1  0.232  0.941  0.275  1.0
  O  O11  1  0.711  0.939  0.281  1.0
  O  O12  1  0.289  0.062  0.722  1.0
  O  O13  1  0.769  0.060  0.723  1.0
[/CIF]
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