The material described by BiNiO3 is Ilmenite-like structured and crystallizes in the trigonal R3 space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 22-24°. In the second Ni site, Ni(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 22-24°. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. In the second Bi site, Bi(2) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Ni(1), one Ni(2), one Bi(1), and one Bi(2) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Ni(1), one Ni(2), one Bi(1), and one Bi(2) atom. is represented by the CIF card [CIF]
data_NiBiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.452
_cell_length_b   5.452
_cell_length_c   5.418
_cell_angle_alpha   120.205
_cell_angle_beta   59.796
_cell_angle_gamma   119.999
_symmetry_Int_Tables_number   1
_cell_volume   113.530
_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
  Ni  Ni0  1  0.495  0.505  0.515  1.0
  Ni  Ni1  1  0.990  0.010  0.031  1.0
  Bi  Bi2  1  0.721  0.279  0.837  1.0
  Bi  Bi3  1  0.219  0.781  0.343  1.0
  O  O4  1  0.763  0.686  0.737  1.0
  O  O5  1  0.187  0.237  0.737  1.0
  O  O6  1  0.314  0.813  0.737  1.0
  O  O7  1  0.805  0.723  0.245  1.0
  O  O8  1  0.277  0.327  0.245  1.0
  O  O9  1  0.673  0.195  0.245  1.0
[/CIF]
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The material described by BiNiO3 is Ilmenite-like structured and crystallizes in the trigonal R3 space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 22-24°. In the second Ni site, Ni(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 22-24°. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. In the second Bi site, Bi(2) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Ni(1), one Ni(2), one Bi(1), and one Bi(2) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Ni(1), one Ni(2), one Bi(1), and one Bi(2) atom. is represented by the CIF card [CIF]
data_NiBiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.452
_cell_length_b   5.452
_cell_length_c   5.418
_cell_angle_alpha   120.205
_cell_angle_beta   59.796
_cell_angle_gamma   119.999
_symmetry_Int_Tables_number   1
_cell_volume   113.530
_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
  Ni  Ni0  1  0.495  0.505  0.515  1.0
  Ni  Ni1  1  0.990  0.010  0.031  1.0
  Bi  Bi2  1  0.721  0.279  0.837  1.0
  Bi  Bi3  1  0.219  0.781  0.343  1.0
  O  O4  1  0.763  0.686  0.737  1.0
  O  O5  1  0.187  0.237  0.737  1.0
  O  O6  1  0.314  0.813  0.737  1.0
  O  O7  1  0.805  0.723  0.245  1.0
  O  O8  1  0.277  0.327  0.245  1.0
  O  O9  1  0.673  0.195  0.245  1.0
[/CIF]
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