The material structure described by BiNiO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 38-46°. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 38-42°. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 6-coordinate geometry to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms. In the second Bi site, Bi(2) is bonded in a 6-coordinate geometry to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate 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 to one Ni(1), one Ni(2), one Bi(1), and one Bi(2) atom to form a mixture of distorted edge and corner-sharing ONi2Bi2 trigonal pyramids. In the third O site, O(3) is bonded to two equivalent Ni(1), one Bi(1), and one Bi(2) atom to form distorted corner-sharing ONi2Bi2 trigonal pyramids. In the fourth O site, O(4) is bonded to two equivalent Ni(2), one Bi(1), and one Bi(2) atom to form a mixture of distorted edge and corner-sharing ONi2Bi2 trigonal pyramids. is represented by the CIF card [CIF]
data_NiBiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.849
_cell_length_b   5.368
_cell_length_c   5.682
_cell_angle_alpha   89.661
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   239.418
_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  0.500  0.500  0.500  1.0
  Ni  Ni2  1  0.000  0.000  0.000  1.0
  Ni  Ni3  1  0.000  0.500  0.500  1.0
  Bi  Bi4  1  0.750  0.531  0.931  1.0
  Bi  Bi5  1  0.250  0.469  0.069  1.0
  Bi  Bi6  1  0.250  0.020  0.558  1.0
  Bi  Bi7  1  0.750  0.980  0.442  1.0
  O  O8  1  0.564  0.680  0.182  1.0
  O  O9  1  0.436  0.320  0.818  1.0
  O  O10  1  0.428  0.201  0.293  1.0
  O  O11  1  0.572  0.799  0.707  1.0
  O  O12  1  0.064  0.320  0.818  1.0
  O  O13  1  0.936  0.680  0.182  1.0
  O  O14  1  0.928  0.799  0.707  1.0
  O  O15  1  0.072  0.201  0.293  1.0
  O  O16  1  0.750  0.150  0.038  1.0
  O  O17  1  0.250  0.850  0.962  1.0
  O  O18  1  0.750  0.383  0.571  1.0
  O  O19  1  0.250  0.617  0.429  1.0
[/CIF]
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The material structure described by BiNiO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 38-46°. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 38-42°. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 6-coordinate geometry to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms. In the second Bi site, Bi(2) is bonded in a 6-coordinate geometry to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate 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 to one Ni(1), one Ni(2), one Bi(1), and one Bi(2) atom to form a mixture of distorted edge and corner-sharing ONi2Bi2 trigonal pyramids. In the third O site, O(3) is bonded to two equivalent Ni(1), one Bi(1), and one Bi(2) atom to form distorted corner-sharing ONi2Bi2 trigonal pyramids. In the fourth O site, O(4) is bonded to two equivalent Ni(2), one Bi(1), and one Bi(2) atom to form a mixture of distorted edge and corner-sharing ONi2Bi2 trigonal pyramids. is represented by the CIF card [CIF]
data_NiBiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.849
_cell_length_b   5.368
_cell_length_c   5.682
_cell_angle_alpha   89.661
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   239.418
_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  0.500  0.500  0.500  1.0
  Ni  Ni2  1  0.000  0.000  0.000  1.0
  Ni  Ni3  1  0.000  0.500  0.500  1.0
  Bi  Bi4  1  0.750  0.531  0.931  1.0
  Bi  Bi5  1  0.250  0.469  0.069  1.0
  Bi  Bi6  1  0.250  0.020  0.558  1.0
  Bi  Bi7  1  0.750  0.980  0.442  1.0
  O  O8  1  0.564  0.680  0.182  1.0
  O  O9  1  0.436  0.320  0.818  1.0
  O  O10  1  0.428  0.201  0.293  1.0
  O  O11  1  0.572  0.799  0.707  1.0
  O  O12  1  0.064  0.320  0.818  1.0
  O  O13  1  0.936  0.680  0.182  1.0
  O  O14  1  0.928  0.799  0.707  1.0
  O  O15  1  0.072  0.201  0.293  1.0
  O  O16  1  0.750  0.150  0.038  1.0
  O  O17  1  0.250  0.850  0.962  1.0
  O  O18  1  0.750  0.383  0.571  1.0
  O  O19  1  0.250  0.617  0.429  1.0
[/CIF]
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