The compound described by TiNiO6 crystallizes in the trigonal R3 space group. Ti(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. Ni(1) is bonded in an octahedral geometry to three equivalent O(1) and three equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Ti(1) and one Ni(1) atom. In the second O site, O(1) is bonded in a water-like geometry to one Ti(1) and one Ni(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiNiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.615
_cell_length_b   5.615
_cell_length_c   5.615
_cell_angle_alpha   52.479
_cell_angle_beta   52.479
_cell_angle_gamma   52.479
_symmetry_Int_Tables_number   1
_cell_volume   103.073
_cell_formula_units_Z   1
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  0.138  0.138  0.138  1.0
  Ni  Ni1  1  0.348  0.348  0.348  1.0
  O  O2  1  0.999  0.254  0.514  1.0
  O  O3  1  0.514  0.999  0.254  1.0
  O  O4  1  0.254  0.514  0.999  1.0
  O  O5  1  0.733  0.402  0.119  1.0
  O  O6  1  0.402  0.119  0.733  1.0
  O  O7  1  0.119  0.733  0.402  1.0
[/CIF]
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The compound described by TiNiO6 crystallizes in the trigonal R3 space group. Ti(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. Ni(1) is bonded in an octahedral geometry to three equivalent O(1) and three equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Ti(1) and one Ni(1) atom. In the second O site, O(1) is bonded in a water-like geometry to one Ti(1) and one Ni(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiNiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.615
_cell_length_b   5.615
_cell_length_c   5.615
_cell_angle_alpha   52.479
_cell_angle_beta   52.479
_cell_angle_gamma   52.479
_symmetry_Int_Tables_number   1
_cell_volume   103.073
_cell_formula_units_Z   1
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  0.138  0.138  0.138  1.0
  Ni  Ni1  1  0.348  0.348  0.348  1.0
  O  O2  1  0.999  0.254  0.514  1.0
  O  O3  1  0.514  0.999  0.254  1.0
  O  O4  1  0.254  0.514  0.999  1.0
  O  O5  1  0.733  0.402  0.119  1.0
  O  O6  1  0.402  0.119  0.733  1.0
  O  O7  1  0.119  0.733  0.402  1.0
[/CIF]
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