The material described by Fe2Ti4O crystallizes in the cubic Fd-3m space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted bent 150 degrees geometry to four equivalent Fe(1) and two equivalent O(1) atoms. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to six equivalent Fe(1) atoms. Fe(1) is bonded in a 12-coordinate geometry to three equivalent Ti(2), six equivalent Ti(1), and three equivalent Fe(1) atoms. O(1) is bonded to six equivalent Ti(1) atoms to form corner-sharing OTi6 octahedra. The corner-sharing octahedral tilt angles are 38°. is represented by the CIF card [CIF]
data_Ti4Fe2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.032
_cell_length_b   8.032
_cell_length_c   8.032
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   366.373
_cell_formula_units_Z   4
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  0.563  0.937  0.563  1.0
  Ti  Ti1  1  0.313  0.687  0.687  1.0
  Ti  Ti2  1  0.687  0.313  0.313  1.0
  Ti  Ti3  1  0.313  0.687  0.313  1.0
  Ti  Ti4  1  0.687  0.687  0.313  1.0
  Ti  Ti5  1  0.313  0.313  0.687  1.0
  Ti  Ti6  1  0.563  0.563  0.937  1.0
  Ti  Ti7  1  0.937  0.563  0.563  1.0
  Ti  Ti8  1  0.563  0.937  0.937  1.0
  Ti  Ti9  1  0.937  0.937  0.563  1.0
  Ti  Ti10  1  0.687  0.313  0.687  1.0
  Ti  Ti11  1  0.937  0.563  0.937  1.0
  Ti  Ti12  1  0.125  0.125  0.125  1.0
  Ti  Ti13  1  0.625  0.125  0.125  1.0
  Ti  Ti14  1  0.125  0.625  0.125  1.0
  Ti  Ti15  1  0.125  0.125  0.625  1.0
  Fe  Fe16  1  0.914  0.914  0.914  1.0
  Fe  Fe17  1  0.992  0.336  0.336  1.0
  Fe  Fe18  1  0.336  0.992  0.336  1.0
  Fe  Fe19  1  0.336  0.336  0.992  1.0
  Fe  Fe20  1  0.914  0.258  0.914  1.0
  Fe  Fe21  1  0.914  0.914  0.258  1.0
  Fe  Fe22  1  0.258  0.914  0.914  1.0
  Fe  Fe23  1  0.336  0.336  0.336  1.0
  O  O24  1  0.625  0.625  0.625  1.0
  O  O25  1  0.125  0.625  0.625  1.0
  O  O26  1  0.625  0.125  0.625  1.0
  O  O27  1  0.625  0.625  0.125  1.0
[/CIF]
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The material described by Fe2Ti4O crystallizes in the cubic Fd-3m space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted bent 150 degrees geometry to four equivalent Fe(1) and two equivalent O(1) atoms. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to six equivalent Fe(1) atoms. Fe(1) is bonded in a 12-coordinate geometry to three equivalent Ti(2), six equivalent Ti(1), and three equivalent Fe(1) atoms. O(1) is bonded to six equivalent Ti(1) atoms to form corner-sharing OTi6 octahedra. The corner-sharing octahedral tilt angles are 38°. is represented by the CIF card [CIF]
data_Ti4Fe2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.032
_cell_length_b   8.032
_cell_length_c   8.032
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   366.373
_cell_formula_units_Z   4
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  0.563  0.937  0.563  1.0
  Ti  Ti1  1  0.313  0.687  0.687  1.0
  Ti  Ti2  1  0.687  0.313  0.313  1.0
  Ti  Ti3  1  0.313  0.687  0.313  1.0
  Ti  Ti4  1  0.687  0.687  0.313  1.0
  Ti  Ti5  1  0.313  0.313  0.687  1.0
  Ti  Ti6  1  0.563  0.563  0.937  1.0
  Ti  Ti7  1  0.937  0.563  0.563  1.0
  Ti  Ti8  1  0.563  0.937  0.937  1.0
  Ti  Ti9  1  0.937  0.937  0.563  1.0
  Ti  Ti10  1  0.687  0.313  0.687  1.0
  Ti  Ti11  1  0.937  0.563  0.937  1.0
  Ti  Ti12  1  0.125  0.125  0.125  1.0
  Ti  Ti13  1  0.625  0.125  0.125  1.0
  Ti  Ti14  1  0.125  0.625  0.125  1.0
  Ti  Ti15  1  0.125  0.125  0.625  1.0
  Fe  Fe16  1  0.914  0.914  0.914  1.0
  Fe  Fe17  1  0.992  0.336  0.336  1.0
  Fe  Fe18  1  0.336  0.992  0.336  1.0
  Fe  Fe19  1  0.336  0.336  0.992  1.0
  Fe  Fe20  1  0.914  0.258  0.914  1.0
  Fe  Fe21  1  0.914  0.914  0.258  1.0
  Fe  Fe22  1  0.258  0.914  0.914  1.0
  Fe  Fe23  1  0.336  0.336  0.336  1.0
  O  O24  1  0.625  0.625  0.625  1.0
  O  O25  1  0.125  0.625  0.625  1.0
  O  O26  1  0.625  0.125  0.625  1.0
  O  O27  1  0.625  0.625  0.125  1.0
[/CIF]
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