The material described by NiTiO3 is Ilmenite-like structured and crystallizes in the trigonal R3c space group. Ti(1) is bonded to six equivalent O(1) atoms to form distorted TiO6 octahedra that share corners with three equivalent Ni(1)O6 octahedra, corners with six equivalent Ti(1)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and  a faceface with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-59°. Ni(1) is bonded to six equivalent O(1) atoms to form NiO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with six equivalent Ni(1)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra, and  a faceface with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-59°. O(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ti(1) and two equivalent Ni(1) atoms. is represented by the CIF card [CIF]
data_TiNiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.443
_cell_length_b   5.443
_cell_length_c   5.443
_cell_angle_alpha   54.719
_cell_angle_beta   54.719
_cell_angle_gamma   54.719
_symmetry_Int_Tables_number   1
_cell_volume   100.009
_cell_formula_units_Z   2
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  0.852  0.852  0.852  1.0
  Ti  Ti1  1  0.352  0.352  0.352  1.0
  Ni  Ni2  1  0.647  0.647  0.647  1.0
  Ni  Ni3  1  0.147  0.147  0.147  1.0
  O  O4  1  0.947  0.227  0.566  1.0
  O  O5  1  0.447  0.066  0.727  1.0
  O  O6  1  0.727  0.447  0.066  1.0
  O  O7  1  0.227  0.566  0.947  1.0
  O  O8  1  0.566  0.947  0.227  1.0
  O  O9  1  0.066  0.727  0.447  1.0
[/CIF]
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The material described by NiTiO3 is Ilmenite-like structured and crystallizes in the trigonal R3c space group. Ti(1) is bonded to six equivalent O(1) atoms to form distorted TiO6 octahedra that share corners with three equivalent Ni(1)O6 octahedra, corners with six equivalent Ti(1)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and  a faceface with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-59°. Ni(1) is bonded to six equivalent O(1) atoms to form NiO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with six equivalent Ni(1)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra, and  a faceface with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-59°. O(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ti(1) and two equivalent Ni(1) atoms. is represented by the CIF card [CIF]
data_TiNiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.443
_cell_length_b   5.443
_cell_length_c   5.443
_cell_angle_alpha   54.719
_cell_angle_beta   54.719
_cell_angle_gamma   54.719
_symmetry_Int_Tables_number   1
_cell_volume   100.009
_cell_formula_units_Z   2
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  0.852  0.852  0.852  1.0
  Ti  Ti1  1  0.352  0.352  0.352  1.0
  Ni  Ni2  1  0.647  0.647  0.647  1.0
  Ni  Ni3  1  0.147  0.147  0.147  1.0
  O  O4  1  0.947  0.227  0.566  1.0
  O  O5  1  0.447  0.066  0.727  1.0
  O  O6  1  0.727  0.447  0.066  1.0
  O  O7  1  0.227  0.566  0.947  1.0
  O  O8  1  0.566  0.947  0.227  1.0
  O  O9  1  0.066  0.727  0.447  1.0
[/CIF]
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