The compound described by Ti3Co3O crystallizes in the cubic Fd-3m space group. Ti(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Co(1), four equivalent Co(2), and two equivalent O(1) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to six equivalent Ti(1) and six equivalent Co(2) atoms to form CoTi6Co6 cuboctahedra that share corners with six equivalent Co(2)Ti6Co6 cuboctahedra, edges with six equivalent O(1)Ti6 octahedra, faces with six equivalent Co(1)Ti6Co6 cuboctahedra, and faces with eight equivalent Co(2)Ti6Co6 cuboctahedra. In the second Co site, Co(2) is bonded to six equivalent Ti(1), three equivalent Co(1), and three equivalent Co(2) atoms to form distorted CoTi6Co6 cuboctahedra that share corners with three equivalent Co(1)Ti6Co6 cuboctahedra, corners with six equivalent Co(2)Ti6Co6 cuboctahedra, corners with three equivalent O(1)Ti6 octahedra, faces with four equivalent Co(1)Ti6Co6 cuboctahedra, faces with nine equivalent Co(2)Ti6Co6 cuboctahedra, and faces with three equivalent O(1)Ti6 octahedra. The corner-sharing octahedral tilt angles are 44°. O(1) is bonded to six equivalent Ti(1) atoms to form OTi6 octahedra that share corners with six equivalent Co(2)Ti6Co6 cuboctahedra, corners with six equivalent O(1)Ti6 octahedra, edges with six equivalent Co(1)Ti6Co6 cuboctahedra, and faces with six equivalent Co(2)Ti6Co6 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti3Co3O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.874
_cell_length_b   7.874
_cell_length_c   7.874
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   345.197
_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  0.940  0.940  0.560  1.0
  Ti  Ti1  1  0.690  0.310  0.310  1.0
  Ti  Ti2  1  0.310  0.690  0.690  1.0
  Ti  Ti3  1  0.690  0.690  0.310  1.0
  Ti  Ti4  1  0.690  0.310  0.690  1.0
  Ti  Ti5  1  0.310  0.690  0.310  1.0
  Ti  Ti6  1  0.560  0.940  0.560  1.0
  Ti  Ti7  1  0.560  0.940  0.940  1.0
  Ti  Ti8  1  0.940  0.560  0.560  1.0
  Ti  Ti9  1  0.940  0.560  0.940  1.0
  Ti  Ti10  1  0.310  0.310  0.690  1.0
  Ti  Ti11  1  0.560  0.560  0.940  1.0
  Co  Co12  1  0.125  0.625  0.125  1.0
  Co  Co13  1  0.125  0.125  0.625  1.0
  Co  Co14  1  0.625  0.125  0.125  1.0
  Co  Co15  1  0.125  0.125  0.125  1.0
  Co  Co16  1  0.920  0.240  0.920  1.0
  Co  Co17  1  0.330  0.330  0.010  1.0
  Co  Co18  1  0.010  0.330  0.330  1.0
  Co  Co19  1  0.330  0.330  0.330  1.0
  Co  Co20  1  0.240  0.920  0.920  1.0
  Co  Co21  1  0.920  0.920  0.920  1.0
  Co  Co22  1  0.920  0.920  0.240  1.0
  Co  Co23  1  0.330  0.010  0.330  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 compound described by Ti3Co3O crystallizes in the cubic Fd-3m space group. Ti(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Co(1), four equivalent Co(2), and two equivalent O(1) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to six equivalent Ti(1) and six equivalent Co(2) atoms to form CoTi6Co6 cuboctahedra that share corners with six equivalent Co(2)Ti6Co6 cuboctahedra, edges with six equivalent O(1)Ti6 octahedra, faces with six equivalent Co(1)Ti6Co6 cuboctahedra, and faces with eight equivalent Co(2)Ti6Co6 cuboctahedra. In the second Co site, Co(2) is bonded to six equivalent Ti(1), three equivalent Co(1), and three equivalent Co(2) atoms to form distorted CoTi6Co6 cuboctahedra that share corners with three equivalent Co(1)Ti6Co6 cuboctahedra, corners with six equivalent Co(2)Ti6Co6 cuboctahedra, corners with three equivalent O(1)Ti6 octahedra, faces with four equivalent Co(1)Ti6Co6 cuboctahedra, faces with nine equivalent Co(2)Ti6Co6 cuboctahedra, and faces with three equivalent O(1)Ti6 octahedra. The corner-sharing octahedral tilt angles are 44°. O(1) is bonded to six equivalent Ti(1) atoms to form OTi6 octahedra that share corners with six equivalent Co(2)Ti6Co6 cuboctahedra, corners with six equivalent O(1)Ti6 octahedra, edges with six equivalent Co(1)Ti6Co6 cuboctahedra, and faces with six equivalent Co(2)Ti6Co6 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti3Co3O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.874
_cell_length_b   7.874
_cell_length_c   7.874
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   345.197
_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  0.940  0.940  0.560  1.0
  Ti  Ti1  1  0.690  0.310  0.310  1.0
  Ti  Ti2  1  0.310  0.690  0.690  1.0
  Ti  Ti3  1  0.690  0.690  0.310  1.0
  Ti  Ti4  1  0.690  0.310  0.690  1.0
  Ti  Ti5  1  0.310  0.690  0.310  1.0
  Ti  Ti6  1  0.560  0.940  0.560  1.0
  Ti  Ti7  1  0.560  0.940  0.940  1.0
  Ti  Ti8  1  0.940  0.560  0.560  1.0
  Ti  Ti9  1  0.940  0.560  0.940  1.0
  Ti  Ti10  1  0.310  0.310  0.690  1.0
  Ti  Ti11  1  0.560  0.560  0.940  1.0
  Co  Co12  1  0.125  0.625  0.125  1.0
  Co  Co13  1  0.125  0.125  0.625  1.0
  Co  Co14  1  0.625  0.125  0.125  1.0
  Co  Co15  1  0.125  0.125  0.125  1.0
  Co  Co16  1  0.920  0.240  0.920  1.0
  Co  Co17  1  0.330  0.330  0.010  1.0
  Co  Co18  1  0.010  0.330  0.330  1.0
  Co  Co19  1  0.330  0.330  0.330  1.0
  Co  Co20  1  0.240  0.920  0.920  1.0
  Co  Co21  1  0.920  0.920  0.920  1.0
  Co  Co22  1  0.920  0.920  0.240  1.0
  Co  Co23  1  0.330  0.010  0.330  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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