The material described by Ti4Ni2O 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 two equivalent Ni(1) and two equivalent O(1) atoms. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to six equivalent Ni(1) atoms. Ni(1) is bonded in a 6-coordinate geometry to three equivalent Ti(1) and three equivalent Ti(2) atoms. O(1) is bonded to six equivalent Ti(1) atoms to form corner-sharing OTi6 octahedra. The corner-sharing octahedral tilt angles are 35°. is represented by the CIF file [CIF]
data_Ti4Ni2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.037
_cell_length_b   8.037
_cell_length_c   8.037
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   367.096
_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  0.931  0.931  0.569  1.0
  Ti  Ti1  1  0.569  0.931  0.569  1.0
  Ti  Ti2  1  0.931  0.569  0.569  1.0
  Ti  Ti3  1  0.569  0.569  0.931  1.0
  Ti  Ti4  1  0.931  0.569  0.931  1.0
  Ti  Ti5  1  0.569  0.931  0.931  1.0
  Ti  Ti6  1  0.319  0.319  0.681  1.0
  Ti  Ti7  1  0.681  0.319  0.681  1.0
  Ti  Ti8  1  0.319  0.681  0.681  1.0
  Ti  Ti9  1  0.681  0.681  0.319  1.0
  Ti  Ti10  1  0.319  0.681  0.319  1.0
  Ti  Ti11  1  0.681  0.319  0.319  1.0
  Ti  Ti12  1  0.125  0.125  0.625  1.0
  Ti  Ti13  1  0.125  0.625  0.125  1.0
  Ti  Ti14  1  0.625  0.125  0.125  1.0
  Ti  Ti15  1  0.125  0.125  0.125  1.0
  Ni  Ni16  1  0.336  0.336  0.991  1.0
  Ni  Ni17  1  0.336  0.991  0.336  1.0
  Ni  Ni18  1  0.991  0.336  0.336  1.0
  Ni  Ni19  1  0.336  0.336  0.336  1.0
  Ni  Ni20  1  0.914  0.914  0.259  1.0
  Ni  Ni21  1  0.914  0.259  0.914  1.0
  Ni  Ni22  1  0.259  0.914  0.914  1.0
  Ni  Ni23  1  0.914  0.914  0.914  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]
.
The material described by Ti4Ni2O 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 two equivalent Ni(1) and two equivalent O(1) atoms. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to six equivalent Ni(1) atoms. Ni(1) is bonded in a 6-coordinate geometry to three equivalent Ti(1) and three equivalent Ti(2) atoms. O(1) is bonded to six equivalent Ti(1) atoms to form corner-sharing OTi6 octahedra. The corner-sharing octahedral tilt angles are 35°. is represented by the CIF file [CIF]
data_Ti4Ni2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.037
_cell_length_b   8.037
_cell_length_c   8.037
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   367.096
_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  0.931  0.931  0.569  1.0
  Ti  Ti1  1  0.569  0.931  0.569  1.0
  Ti  Ti2  1  0.931  0.569  0.569  1.0
  Ti  Ti3  1  0.569  0.569  0.931  1.0
  Ti  Ti4  1  0.931  0.569  0.931  1.0
  Ti  Ti5  1  0.569  0.931  0.931  1.0
  Ti  Ti6  1  0.319  0.319  0.681  1.0
  Ti  Ti7  1  0.681  0.319  0.681  1.0
  Ti  Ti8  1  0.319  0.681  0.681  1.0
  Ti  Ti9  1  0.681  0.681  0.319  1.0
  Ti  Ti10  1  0.319  0.681  0.319  1.0
  Ti  Ti11  1  0.681  0.319  0.319  1.0
  Ti  Ti12  1  0.125  0.125  0.625  1.0
  Ti  Ti13  1  0.125  0.625  0.125  1.0
  Ti  Ti14  1  0.625  0.125  0.125  1.0
  Ti  Ti15  1  0.125  0.125  0.125  1.0
  Ni  Ni16  1  0.336  0.336  0.991  1.0
  Ni  Ni17  1  0.336  0.991  0.336  1.0
  Ni  Ni18  1  0.991  0.336  0.336  1.0
  Ni  Ni19  1  0.336  0.336  0.336  1.0
  Ni  Ni20  1  0.914  0.914  0.259  1.0
  Ni  Ni21  1  0.914  0.259  0.914  1.0
  Ni  Ni22  1  0.259  0.914  0.914  1.0
  Ni  Ni23  1  0.914  0.914  0.914  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]
.