The crystal structure described by FeNiO3 is Ilmenite structured and crystallizes in the trigonal R3 space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted FeO6 octahedra that share corners with three equivalent Ni(2)O6 octahedra, corners with six equivalent Ni(1)O6 octahedra, edges with three equivalent Fe(2)O6 octahedra, and  a faceface with one Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-60°. In the second Fe site, Fe(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form FeO6 octahedra that share corners with three equivalent Ni(1)O6 octahedra, corners with six equivalent Ni(2)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and  a faceface with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-60°. 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 distorted NiO6 octahedra that share corners with three equivalent Fe(2)O6 octahedra, corners with six equivalent Fe(1)O6 octahedra, edges with three equivalent Ni(2)O6 octahedra, and  a faceface with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-60°. In the second Ni site, Ni(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form NiO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with six equivalent Fe(2)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and  a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-60°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Fe(1), one Fe(2), one Ni(1), and one Ni(2) atom to form a mixture of distorted edge and corner-sharing OFe2Ni2 trigonal pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Fe(1), one Fe(2), one Ni(1), and one Ni(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_FeNiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.052
_cell_length_b   5.432
_cell_length_c   5.052
_cell_angle_alpha   62.288
_cell_angle_beta   59.999
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   101.267
_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
  Fe  Fe0  1  0.148  0.443  0.705  1.0
  Fe  Fe1  1  0.849  0.547  0.302  1.0
  Ni  Ni2  1  0.647  0.941  0.706  1.0
  Ni  Ni3  1  0.350  0.049  0.301  1.0
  O  O4  1  0.451  0.259  0.494  1.0
  O  O5  1  0.230  0.748  0.207  1.0
  O  O6  1  0.955  0.748  0.816  1.0
  O  O7  1  0.056  0.259  0.192  1.0
  O  O8  1  0.753  0.259  0.797  1.0
  O  O9  1  0.563  0.748  0.482  1.0
[/CIF]
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The crystal structure described by FeNiO3 is Ilmenite structured and crystallizes in the trigonal R3 space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted FeO6 octahedra that share corners with three equivalent Ni(2)O6 octahedra, corners with six equivalent Ni(1)O6 octahedra, edges with three equivalent Fe(2)O6 octahedra, and  a faceface with one Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-60°. In the second Fe site, Fe(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form FeO6 octahedra that share corners with three equivalent Ni(1)O6 octahedra, corners with six equivalent Ni(2)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and  a faceface with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-60°. 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 distorted NiO6 octahedra that share corners with three equivalent Fe(2)O6 octahedra, corners with six equivalent Fe(1)O6 octahedra, edges with three equivalent Ni(2)O6 octahedra, and  a faceface with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-60°. In the second Ni site, Ni(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form NiO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with six equivalent Fe(2)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and  a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-60°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Fe(1), one Fe(2), one Ni(1), and one Ni(2) atom to form a mixture of distorted edge and corner-sharing OFe2Ni2 trigonal pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Fe(1), one Fe(2), one Ni(1), and one Ni(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_FeNiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.052
_cell_length_b   5.432
_cell_length_c   5.052
_cell_angle_alpha   62.288
_cell_angle_beta   59.999
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   101.267
_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
  Fe  Fe0  1  0.148  0.443  0.705  1.0
  Fe  Fe1  1  0.849  0.547  0.302  1.0
  Ni  Ni2  1  0.647  0.941  0.706  1.0
  Ni  Ni3  1  0.350  0.049  0.301  1.0
  O  O4  1  0.451  0.259  0.494  1.0
  O  O5  1  0.230  0.748  0.207  1.0
  O  O6  1  0.955  0.748  0.816  1.0
  O  O7  1  0.056  0.259  0.192  1.0
  O  O8  1  0.753  0.259  0.797  1.0
  O  O9  1  0.563  0.748  0.482  1.0
[/CIF]
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