The material described by Ni3Ti3O crystallizes in the cubic Fd-3m space group. Ti(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Ni(1), four equivalent Ni(2), and two equivalent O(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to six equivalent Ti(1) and six equivalent Ni(2) atoms to form NiTi6Ni6 cuboctahedra that share edges with six equivalent O(1)Ti6 octahedra and faces with six equivalent Ni(1)Ti6Ni6 cuboctahedra. In the second Ni site, Ni(2) is bonded in a 12-coordinate geometry to six equivalent Ti(1), three equivalent Ni(1), and three equivalent Ni(2) atoms. 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 Ni(1)Ti6Ni6 cuboctahedra. The corner-sharing octahedral tilt angles are 42°. is represented by the CIF file [CIF]
data_Ti3Ni3O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.770
_cell_length_b   7.770
_cell_length_c   7.770
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   331.733
_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  0.694  0.306  0.694  1.0
  Ti  Ti1  1  0.944  0.556  0.556  1.0
  Ti  Ti2  1  0.556  0.944  0.944  1.0
  Ti  Ti3  1  0.944  0.556  0.944  1.0
  Ti  Ti4  1  0.556  0.556  0.944  1.0
  Ti  Ti5  1  0.944  0.944  0.556  1.0
  Ti  Ti6  1  0.694  0.694  0.306  1.0
  Ti  Ti7  1  0.306  0.694  0.694  1.0
  Ti  Ti8  1  0.694  0.306  0.306  1.0
  Ti  Ti9  1  0.306  0.306  0.694  1.0
  Ti  Ti10  1  0.556  0.944  0.556  1.0
  Ti  Ti11  1  0.306  0.694  0.306  1.0
  Ni  Ni12  1  0.125  0.125  0.125  1.0
  Ni  Ni13  1  0.625  0.125  0.125  1.0
  Ni  Ni14  1  0.125  0.625  0.125  1.0
  Ni  Ni15  1  0.125  0.125  0.625  1.0
  Ni  Ni16  1  0.336  0.336  0.336  1.0
  Ni  Ni17  1  0.257  0.914  0.914  1.0
  Ni  Ni18  1  0.914  0.257  0.914  1.0
  Ni  Ni19  1  0.914  0.914  0.257  1.0
  Ni  Ni20  1  0.336  0.993  0.336  1.0
  Ni  Ni21  1  0.336  0.336  0.993  1.0
  Ni  Ni22  1  0.993  0.336  0.336  1.0
  Ni  Ni23  1  0.914  0.914  0.914  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 Ni3Ti3O crystallizes in the cubic Fd-3m space group. Ti(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Ni(1), four equivalent Ni(2), and two equivalent O(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to six equivalent Ti(1) and six equivalent Ni(2) atoms to form NiTi6Ni6 cuboctahedra that share edges with six equivalent O(1)Ti6 octahedra and faces with six equivalent Ni(1)Ti6Ni6 cuboctahedra. In the second Ni site, Ni(2) is bonded in a 12-coordinate geometry to six equivalent Ti(1), three equivalent Ni(1), and three equivalent Ni(2) atoms. 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 Ni(1)Ti6Ni6 cuboctahedra. The corner-sharing octahedral tilt angles are 42°. is represented by the CIF file [CIF]
data_Ti3Ni3O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.770
_cell_length_b   7.770
_cell_length_c   7.770
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   331.733
_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  0.694  0.306  0.694  1.0
  Ti  Ti1  1  0.944  0.556  0.556  1.0
  Ti  Ti2  1  0.556  0.944  0.944  1.0
  Ti  Ti3  1  0.944  0.556  0.944  1.0
  Ti  Ti4  1  0.556  0.556  0.944  1.0
  Ti  Ti5  1  0.944  0.944  0.556  1.0
  Ti  Ti6  1  0.694  0.694  0.306  1.0
  Ti  Ti7  1  0.306  0.694  0.694  1.0
  Ti  Ti8  1  0.694  0.306  0.306  1.0
  Ti  Ti9  1  0.306  0.306  0.694  1.0
  Ti  Ti10  1  0.556  0.944  0.556  1.0
  Ti  Ti11  1  0.306  0.694  0.306  1.0
  Ni  Ni12  1  0.125  0.125  0.125  1.0
  Ni  Ni13  1  0.625  0.125  0.125  1.0
  Ni  Ni14  1  0.125  0.625  0.125  1.0
  Ni  Ni15  1  0.125  0.125  0.625  1.0
  Ni  Ni16  1  0.336  0.336  0.336  1.0
  Ni  Ni17  1  0.257  0.914  0.914  1.0
  Ni  Ni18  1  0.914  0.257  0.914  1.0
  Ni  Ni19  1  0.914  0.914  0.257  1.0
  Ni  Ni20  1  0.336  0.993  0.336  1.0
  Ni  Ni21  1  0.336  0.336  0.993  1.0
  Ni  Ni22  1  0.993  0.336  0.336  1.0
  Ni  Ni23  1  0.914  0.914  0.914  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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