The crystal structure described by BiNiO3 is Orthorhombic Perovskite structured and crystallizes in the triclinic P-1 space group. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 39-47°. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 39-47°. In the third Ni site, Ni(3) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 36-42°. In the fourth Ni site, Ni(4) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 36-44°. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(4), one O(5), one O(6), and two equivalent O(3) atoms. In the second Bi site, Bi(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(4), one O(5), and two equivalent O(6) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Ni(2), one Ni(4), one Bi(1), and one Bi(2) atom to form a mixture of distorted corner and edge-sharing ONi2Bi2 trigonal pyramids. In the second O site, O(2) is bonded to one Ni(1), one Ni(3), one Bi(1), and one Bi(2) atom to form a mixture of distorted corner and edge-sharing ONi2Bi2 tetrahedra. In the third O site, O(3) is bonded to one Ni(1), one Ni(2), and two equivalent Bi(1) atoms to form a mixture of distorted corner and edge-sharing ONi2Bi2 trigonal pyramids. In the fourth O site, O(4) is bonded to one Ni(1), one Ni(2), one Bi(1), and one Bi(2) atom to form a mixture of distorted corner and edge-sharing ONi2Bi2 trigonal pyramids. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Ni(3), one Ni(4), one Bi(1), and one Bi(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ni(3), one Ni(4), one Bi(1), and two equivalent Bi(2) atoms. is represented by the CIF file [CIF]
data_NiBiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.458
_cell_length_b   5.725
_cell_length_c   7.846
_cell_angle_alpha   92.227
_cell_angle_beta   90.365
_cell_angle_gamma   91.894
_symmetry_Int_Tables_number   1
_cell_volume   244.840
_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
  Ni  Ni0  1  0.500  0.000  0.000  1.0
  Ni  Ni1  1  0.000  0.500  0.000  1.0
  Ni  Ni2  1  0.500  0.000  0.500  1.0
  Ni  Ni3  1  0.000  0.500  0.500  1.0
  Bi  Bi4  1  0.989  0.941  0.771  1.0
  Bi  Bi5  1  0.011  0.059  0.229  1.0
  Bi  Bi6  1  0.490  0.561  0.279  1.0
  Bi  Bi7  1  0.510  0.439  0.721  1.0
  O  O8  1  0.142  0.539  0.749  1.0
  O  O9  1  0.858  0.461  0.251  1.0
  O  O10  1  0.608  0.924  0.242  1.0
  O  O11  1  0.392  0.076  0.758  1.0
  O  O12  1  0.167  0.829  0.030  1.0
  O  O13  1  0.833  0.171  0.970  1.0
  O  O14  1  0.686  0.667  0.912  1.0
  O  O15  1  0.314  0.333  0.088  1.0
  O  O16  1  0.787  0.226  0.587  1.0
  O  O17  1  0.213  0.774  0.413  1.0
  O  O18  1  0.327  0.313  0.457  1.0
  O  O19  1  0.673  0.687  0.543  1.0
[/CIF]
.
The crystal structure described by BiNiO3 is Orthorhombic Perovskite structured and crystallizes in the triclinic P-1 space group. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 39-47°. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 39-47°. In the third Ni site, Ni(3) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 36-42°. In the fourth Ni site, Ni(4) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 36-44°. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(4), one O(5), one O(6), and two equivalent O(3) atoms. In the second Bi site, Bi(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(4), one O(5), and two equivalent O(6) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Ni(2), one Ni(4), one Bi(1), and one Bi(2) atom to form a mixture of distorted corner and edge-sharing ONi2Bi2 trigonal pyramids. In the second O site, O(2) is bonded to one Ni(1), one Ni(3), one Bi(1), and one Bi(2) atom to form a mixture of distorted corner and edge-sharing ONi2Bi2 tetrahedra. In the third O site, O(3) is bonded to one Ni(1), one Ni(2), and two equivalent Bi(1) atoms to form a mixture of distorted corner and edge-sharing ONi2Bi2 trigonal pyramids. In the fourth O site, O(4) is bonded to one Ni(1), one Ni(2), one Bi(1), and one Bi(2) atom to form a mixture of distorted corner and edge-sharing ONi2Bi2 trigonal pyramids. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Ni(3), one Ni(4), one Bi(1), and one Bi(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ni(3), one Ni(4), one Bi(1), and two equivalent Bi(2) atoms. is represented by the CIF file [CIF]
data_NiBiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.458
_cell_length_b   5.725
_cell_length_c   7.846
_cell_angle_alpha   92.227
_cell_angle_beta   90.365
_cell_angle_gamma   91.894
_symmetry_Int_Tables_number   1
_cell_volume   244.840
_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
  Ni  Ni0  1  0.500  0.000  0.000  1.0
  Ni  Ni1  1  0.000  0.500  0.000  1.0
  Ni  Ni2  1  0.500  0.000  0.500  1.0
  Ni  Ni3  1  0.000  0.500  0.500  1.0
  Bi  Bi4  1  0.989  0.941  0.771  1.0
  Bi  Bi5  1  0.011  0.059  0.229  1.0
  Bi  Bi6  1  0.490  0.561  0.279  1.0
  Bi  Bi7  1  0.510  0.439  0.721  1.0
  O  O8  1  0.142  0.539  0.749  1.0
  O  O9  1  0.858  0.461  0.251  1.0
  O  O10  1  0.608  0.924  0.242  1.0
  O  O11  1  0.392  0.076  0.758  1.0
  O  O12  1  0.167  0.829  0.030  1.0
  O  O13  1  0.833  0.171  0.970  1.0
  O  O14  1  0.686  0.667  0.912  1.0
  O  O15  1  0.314  0.333  0.088  1.0
  O  O16  1  0.787  0.226  0.587  1.0
  O  O17  1  0.213  0.774  0.413  1.0
  O  O18  1  0.327  0.313  0.457  1.0
  O  O19  1  0.673  0.687  0.543  1.0
[/CIF]
.