The compound described by Ti3Fe3O crystallizes in the cubic Fd-3m space group. Ti(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Fe(2), four equivalent Fe(1), and two equivalent O(1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 12-coordinate geometry to six equivalent Ti(1), three equivalent Fe(1), and three equivalent Fe(2) atoms. In the second Fe site, Fe(2) is bonded to six equivalent Ti(1) and six equivalent Fe(1) atoms to form FeTi6Fe6 cuboctahedra that share edges with six equivalent O(1)Ti6 octahedra and faces with six equivalent Fe(2)Ti6Fe6 cuboctahedra. O(1) is bonded to six equivalent Ti(1) atoms to form OTi6 octahedra that share corners with six equivalent O(1)Ti6 octahedra and edges with six equivalent Fe(2)Ti6Fe6 cuboctahedra. The corner-sharing octahedral tilt angles are 36°. is represented by the CIF file [CIF]
data_Ti3Fe3O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.153
_cell_length_b   8.153
_cell_length_c   8.153
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   383.182
_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  0.318  0.682  0.318  1.0
  Ti  Ti1  1  0.568  0.932  0.568  1.0
  Ti  Ti2  1  0.318  0.318  0.682  1.0
  Ti  Ti3  1  0.682  0.318  0.318  1.0
  Ti  Ti4  1  0.318  0.682  0.682  1.0
  Ti  Ti5  1  0.682  0.682  0.318  1.0
  Ti  Ti6  1  0.932  0.932  0.568  1.0
  Ti  Ti7  1  0.568  0.568  0.932  1.0
  Ti  Ti8  1  0.682  0.318  0.682  1.0
  Ti  Ti9  1  0.932  0.568  0.568  1.0
  Ti  Ti10  1  0.568  0.932  0.932  1.0
  Ti  Ti11  1  0.932  0.568  0.932  1.0
  Fe  Fe12  1  0.915  0.915  0.915  1.0
  Fe  Fe13  1  0.996  0.335  0.335  1.0
  Fe  Fe14  1  0.335  0.335  0.996  1.0
  Fe  Fe15  1  0.335  0.996  0.335  1.0
  Fe  Fe16  1  0.915  0.915  0.254  1.0
  Fe  Fe17  1  0.915  0.254  0.915  1.0
  Fe  Fe18  1  0.254  0.915  0.915  1.0
  Fe  Fe19  1  0.335  0.335  0.335  1.0
  Fe  Fe20  1  0.125  0.125  0.625  1.0
  Fe  Fe21  1  0.125  0.625  0.125  1.0
  Fe  Fe22  1  0.625  0.125  0.125  1.0
  Fe  Fe23  1  0.125  0.125  0.125  1.0
  O  O24  1  0.625  0.625  0.125  1.0
  O  O25  1  0.625  0.125  0.625  1.0
  O  O26  1  0.125  0.625  0.625  1.0
  O  O27  1  0.625  0.625  0.625  1.0
[/CIF]
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The compound described by Ti3Fe3O crystallizes in the cubic Fd-3m space group. Ti(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Fe(2), four equivalent Fe(1), and two equivalent O(1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 12-coordinate geometry to six equivalent Ti(1), three equivalent Fe(1), and three equivalent Fe(2) atoms. In the second Fe site, Fe(2) is bonded to six equivalent Ti(1) and six equivalent Fe(1) atoms to form FeTi6Fe6 cuboctahedra that share edges with six equivalent O(1)Ti6 octahedra and faces with six equivalent Fe(2)Ti6Fe6 cuboctahedra. O(1) is bonded to six equivalent Ti(1) atoms to form OTi6 octahedra that share corners with six equivalent O(1)Ti6 octahedra and edges with six equivalent Fe(2)Ti6Fe6 cuboctahedra. The corner-sharing octahedral tilt angles are 36°. is represented by the CIF file [CIF]
data_Ti3Fe3O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.153
_cell_length_b   8.153
_cell_length_c   8.153
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   383.182
_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  0.318  0.682  0.318  1.0
  Ti  Ti1  1  0.568  0.932  0.568  1.0
  Ti  Ti2  1  0.318  0.318  0.682  1.0
  Ti  Ti3  1  0.682  0.318  0.318  1.0
  Ti  Ti4  1  0.318  0.682  0.682  1.0
  Ti  Ti5  1  0.682  0.682  0.318  1.0
  Ti  Ti6  1  0.932  0.932  0.568  1.0
  Ti  Ti7  1  0.568  0.568  0.932  1.0
  Ti  Ti8  1  0.682  0.318  0.682  1.0
  Ti  Ti9  1  0.932  0.568  0.568  1.0
  Ti  Ti10  1  0.568  0.932  0.932  1.0
  Ti  Ti11  1  0.932  0.568  0.932  1.0
  Fe  Fe12  1  0.915  0.915  0.915  1.0
  Fe  Fe13  1  0.996  0.335  0.335  1.0
  Fe  Fe14  1  0.335  0.335  0.996  1.0
  Fe  Fe15  1  0.335  0.996  0.335  1.0
  Fe  Fe16  1  0.915  0.915  0.254  1.0
  Fe  Fe17  1  0.915  0.254  0.915  1.0
  Fe  Fe18  1  0.254  0.915  0.915  1.0
  Fe  Fe19  1  0.335  0.335  0.335  1.0
  Fe  Fe20  1  0.125  0.125  0.625  1.0
  Fe  Fe21  1  0.125  0.625  0.125  1.0
  Fe  Fe22  1  0.625  0.125  0.125  1.0
  Fe  Fe23  1  0.125  0.125  0.125  1.0
  O  O24  1  0.625  0.625  0.125  1.0
  O  O25  1  0.625  0.125  0.625  1.0
  O  O26  1  0.125  0.625  0.625  1.0
  O  O27  1  0.625  0.625  0.625  1.0
[/CIF]
.