The material described by Ti(FeO2)4 crystallizes in the monoclinic C2/m space group. Ti(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Fe(1)O4 tetrahedra and edges with four equivalent Fe(2)O6 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form FeO4 tetrahedra that share corners with three equivalent Ti(1)O6 octahedra and corners with six equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-58°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent Fe(1)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Ti(1), one Fe(1), and one Fe(2) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(2) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Fe(1), and two equivalent Fe(2) atoms. is represented by the CIF card [CIF]
data_Ti(FeO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.822
_cell_length_b   5.822
_cell_length_c   5.789
_cell_angle_alpha   61.095
_cell_angle_beta   61.095
_cell_angle_gamma   60.789
_symmetry_Int_Tables_number   1
_cell_volume   141.826
_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
  Ti  Ti0  1  0.500  0.500  0.500  1.0
  Fe  Fe1  1  0.116  0.116  0.145  1.0
  Fe  Fe2  1  0.000  0.500  0.500  1.0
  Fe  Fe3  1  0.500  0.000  0.500  1.0
  Fe  Fe4  1  0.884  0.884  0.855  1.0
  O  O5  1  0.245  0.722  0.281  1.0
  O  O6  1  0.722  0.245  0.281  1.0
  O  O7  1  0.242  0.242  0.292  1.0
  O  O8  1  0.258  0.258  0.732  1.0
  O  O9  1  0.742  0.742  0.268  1.0
  O  O10  1  0.758  0.758  0.708  1.0
  O  O11  1  0.278  0.755  0.719  1.0
  O  O12  1  0.755  0.278  0.719  1.0
[/CIF]
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The material described by Ti(FeO2)4 crystallizes in the monoclinic C2/m space group. Ti(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Fe(1)O4 tetrahedra and edges with four equivalent Fe(2)O6 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form FeO4 tetrahedra that share corners with three equivalent Ti(1)O6 octahedra and corners with six equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-58°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent Fe(1)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Ti(1), one Fe(1), and one Fe(2) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(2) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Fe(1), and two equivalent Fe(2) atoms. is represented by the CIF card [CIF]
data_Ti(FeO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.822
_cell_length_b   5.822
_cell_length_c   5.789
_cell_angle_alpha   61.095
_cell_angle_beta   61.095
_cell_angle_gamma   60.789
_symmetry_Int_Tables_number   1
_cell_volume   141.826
_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
  Ti  Ti0  1  0.500  0.500  0.500  1.0
  Fe  Fe1  1  0.116  0.116  0.145  1.0
  Fe  Fe2  1  0.000  0.500  0.500  1.0
  Fe  Fe3  1  0.500  0.000  0.500  1.0
  Fe  Fe4  1  0.884  0.884  0.855  1.0
  O  O5  1  0.245  0.722  0.281  1.0
  O  O6  1  0.722  0.245  0.281  1.0
  O  O7  1  0.242  0.242  0.292  1.0
  O  O8  1  0.258  0.258  0.732  1.0
  O  O9  1  0.742  0.742  0.268  1.0
  O  O10  1  0.758  0.758  0.708  1.0
  O  O11  1  0.278  0.755  0.719  1.0
  O  O12  1  0.755  0.278  0.719  1.0
[/CIF]
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