The crystal structure described by Ti3Mn3O crystallizes in the cubic Fd-3m space group. Ti(1) is bonded in a bent 150 degrees geometry to two equivalent Mn(1), four equivalent Mn(2), and two equivalent O(1) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to six equivalent Ti(1) and six equivalent Mn(2) atoms to form distorted MnTi6Mn6 cuboctahedra that share corners with six equivalent Mn(2)Ti6Mn6 cuboctahedra, edges with six equivalent O(1)Ti6 octahedra, faces with six equivalent Mn(1)Ti6Mn6 cuboctahedra, and faces with eight equivalent Mn(2)Ti6Mn6 cuboctahedra. In the second Mn site, Mn(2) is bonded to six equivalent Ti(1), three equivalent Mn(1), and three equivalent Mn(2) atoms to form distorted MnTi6Mn6 cuboctahedra that share corners with three equivalent Mn(1)Ti6Mn6 cuboctahedra, corners with six equivalent Mn(2)Ti6Mn6 cuboctahedra, corners with three equivalent O(1)Ti6 octahedra, faces with four equivalent Mn(1)Ti6Mn6 cuboctahedra, faces with nine equivalent Mn(2)Ti6Mn6 cuboctahedra, and faces with three equivalent O(1)Ti6 octahedra. The corner-sharing octahedral tilt angles are 43°. O(1) is bonded to six equivalent Ti(1) atoms to form OTi6 octahedra that share corners with six equivalent Mn(2)Ti6Mn6 cuboctahedra, corners with six equivalent O(1)Ti6 octahedra, edges with six equivalent Mn(1)Ti6Mn6 cuboctahedra, and faces with six equivalent Mn(2)Ti6Mn6 cuboctahedra. The corner-sharing octahedral tilt angles are 36°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti3Mn3O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.410
_cell_length_b   8.410
_cell_length_c   8.410
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   420.538
_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  0.932  0.932  0.568  1.0
  Ti  Ti1  1  0.682  0.318  0.318  1.0
  Ti  Ti2  1  0.318  0.682  0.682  1.0
  Ti  Ti3  1  0.682  0.682  0.318  1.0
  Ti  Ti4  1  0.682  0.318  0.682  1.0
  Ti  Ti5  1  0.318  0.682  0.318  1.0
  Ti  Ti6  1  0.568  0.932  0.568  1.0
  Ti  Ti7  1  0.568  0.932  0.932  1.0
  Ti  Ti8  1  0.932  0.568  0.568  1.0
  Ti  Ti9  1  0.932  0.568  0.932  1.0
  Ti  Ti10  1  0.318  0.318  0.682  1.0
  Ti  Ti11  1  0.568  0.568  0.932  1.0
  Mn  Mn12  1  0.125  0.625  0.125  1.0
  Mn  Mn13  1  0.125  0.125  0.625  1.0
  Mn  Mn14  1  0.625  0.125  0.125  1.0
  Mn  Mn15  1  0.125  0.125  0.125  1.0
  Mn  Mn16  1  0.911  0.266  0.911  1.0
  Mn  Mn17  1  0.339  0.339  0.984  1.0
  Mn  Mn18  1  0.984  0.339  0.339  1.0
  Mn  Mn19  1  0.339  0.339  0.339  1.0
  Mn  Mn20  1  0.266  0.911  0.911  1.0
  Mn  Mn21  1  0.911  0.911  0.911  1.0
  Mn  Mn22  1  0.911  0.911  0.266  1.0
  Mn  Mn23  1  0.339  0.984  0.339  1.0
  O  O24  1  0.625  0.125  0.625  1.0
  O  O25  1  0.625  0.625  0.125  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 crystal structure described by Ti3Mn3O crystallizes in the cubic Fd-3m space group. Ti(1) is bonded in a bent 150 degrees geometry to two equivalent Mn(1), four equivalent Mn(2), and two equivalent O(1) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to six equivalent Ti(1) and six equivalent Mn(2) atoms to form distorted MnTi6Mn6 cuboctahedra that share corners with six equivalent Mn(2)Ti6Mn6 cuboctahedra, edges with six equivalent O(1)Ti6 octahedra, faces with six equivalent Mn(1)Ti6Mn6 cuboctahedra, and faces with eight equivalent Mn(2)Ti6Mn6 cuboctahedra. In the second Mn site, Mn(2) is bonded to six equivalent Ti(1), three equivalent Mn(1), and three equivalent Mn(2) atoms to form distorted MnTi6Mn6 cuboctahedra that share corners with three equivalent Mn(1)Ti6Mn6 cuboctahedra, corners with six equivalent Mn(2)Ti6Mn6 cuboctahedra, corners with three equivalent O(1)Ti6 octahedra, faces with four equivalent Mn(1)Ti6Mn6 cuboctahedra, faces with nine equivalent Mn(2)Ti6Mn6 cuboctahedra, and faces with three equivalent O(1)Ti6 octahedra. The corner-sharing octahedral tilt angles are 43°. O(1) is bonded to six equivalent Ti(1) atoms to form OTi6 octahedra that share corners with six equivalent Mn(2)Ti6Mn6 cuboctahedra, corners with six equivalent O(1)Ti6 octahedra, edges with six equivalent Mn(1)Ti6Mn6 cuboctahedra, and faces with six equivalent Mn(2)Ti6Mn6 cuboctahedra. The corner-sharing octahedral tilt angles are 36°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti3Mn3O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.410
_cell_length_b   8.410
_cell_length_c   8.410
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   420.538
_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  0.932  0.932  0.568  1.0
  Ti  Ti1  1  0.682  0.318  0.318  1.0
  Ti  Ti2  1  0.318  0.682  0.682  1.0
  Ti  Ti3  1  0.682  0.682  0.318  1.0
  Ti  Ti4  1  0.682  0.318  0.682  1.0
  Ti  Ti5  1  0.318  0.682  0.318  1.0
  Ti  Ti6  1  0.568  0.932  0.568  1.0
  Ti  Ti7  1  0.568  0.932  0.932  1.0
  Ti  Ti8  1  0.932  0.568  0.568  1.0
  Ti  Ti9  1  0.932  0.568  0.932  1.0
  Ti  Ti10  1  0.318  0.318  0.682  1.0
  Ti  Ti11  1  0.568  0.568  0.932  1.0
  Mn  Mn12  1  0.125  0.625  0.125  1.0
  Mn  Mn13  1  0.125  0.125  0.625  1.0
  Mn  Mn14  1  0.625  0.125  0.125  1.0
  Mn  Mn15  1  0.125  0.125  0.125  1.0
  Mn  Mn16  1  0.911  0.266  0.911  1.0
  Mn  Mn17  1  0.339  0.339  0.984  1.0
  Mn  Mn18  1  0.984  0.339  0.339  1.0
  Mn  Mn19  1  0.339  0.339  0.339  1.0
  Mn  Mn20  1  0.266  0.911  0.911  1.0
  Mn  Mn21  1  0.911  0.911  0.911  1.0
  Mn  Mn22  1  0.911  0.911  0.266  1.0
  Mn  Mn23  1  0.339  0.984  0.339  1.0
  O  O24  1  0.625  0.125  0.625  1.0
  O  O25  1  0.625  0.625  0.125  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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