The material structure described by CoNiO3 is Ilmenite structured and crystallizes in the triclinic P1 space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form CoO6 octahedra that share corners with three equivalent Ni(2)O6 octahedra, corners with six equivalent Ni(1)O6 octahedra, edges with three equivalent Co(2)O6 octahedra, and  a faceface with one Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-62°. In the second Co site, Co(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form CoO6 octahedra that share corners with three equivalent Ni(1)O6 octahedra, corners with six equivalent Ni(2)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, and  a faceface with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-60°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted NiO6 octahedra that share corners with three equivalent Co(2)O6 octahedra, corners with six equivalent Co(1)O6 octahedra, edges with three equivalent Ni(2)O6 octahedra, and  a faceface with one Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-60°. In the second Ni site, Ni(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted NiO6 octahedra that share corners with three equivalent Co(1)O6 octahedra, corners with six equivalent Co(2)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and  a faceface with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-62°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Co(1), one Co(2), one Ni(1), and one Ni(2) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Co(1), one Co(2), one Ni(1), and one Ni(2) atom. In the third O site, O(3) is bonded in a distorted trigonal pyramidal geometry to one Co(1), one Co(2), one Ni(1), and one Ni(2) atom. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Co(1), one Co(2), one Ni(1), and one Ni(2) atom. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Co(1), one Co(2), one Ni(1), and one Ni(2) atom. In the sixth O site, O(6) is bonded in a distorted see-saw-like geometry to one Co(1), one Co(2), one Ni(1), and one Ni(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CoNiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.883
_cell_length_b   5.032
_cell_length_c   5.443
_cell_angle_alpha   60.584
_cell_angle_beta   118.185
_cell_angle_gamma   120.258
_symmetry_Int_Tables_number   1
_cell_volume   96.029
_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
  Co  Co0  1  0.848  0.161  0.535  1.0
  Co  Co1  1  0.149  0.838  0.471  1.0
  Ni  Ni2  1  0.357  0.645  0.067  1.0
  Ni  Ni3  1  0.644  0.354  0.938  1.0
  O  O4  1  0.775  0.940  0.253  1.0
  O  O5  1  0.955  0.451  0.742  1.0
  O  O6  1  0.556  0.773  0.733  1.0
  O  O7  1  0.441  0.221  0.264  1.0
  O  O8  1  0.050  0.562  0.272  1.0
  O  O9  1  0.225  0.055  0.726  1.0
[/CIF]
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The material structure described by CoNiO3 is Ilmenite structured and crystallizes in the triclinic P1 space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form CoO6 octahedra that share corners with three equivalent Ni(2)O6 octahedra, corners with six equivalent Ni(1)O6 octahedra, edges with three equivalent Co(2)O6 octahedra, and  a faceface with one Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-62°. In the second Co site, Co(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form CoO6 octahedra that share corners with three equivalent Ni(1)O6 octahedra, corners with six equivalent Ni(2)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, and  a faceface with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-60°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted NiO6 octahedra that share corners with three equivalent Co(2)O6 octahedra, corners with six equivalent Co(1)O6 octahedra, edges with three equivalent Ni(2)O6 octahedra, and  a faceface with one Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-60°. In the second Ni site, Ni(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted NiO6 octahedra that share corners with three equivalent Co(1)O6 octahedra, corners with six equivalent Co(2)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and  a faceface with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-62°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Co(1), one Co(2), one Ni(1), and one Ni(2) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Co(1), one Co(2), one Ni(1), and one Ni(2) atom. In the third O site, O(3) is bonded in a distorted trigonal pyramidal geometry to one Co(1), one Co(2), one Ni(1), and one Ni(2) atom. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Co(1), one Co(2), one Ni(1), and one Ni(2) atom. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Co(1), one Co(2), one Ni(1), and one Ni(2) atom. In the sixth O site, O(6) is bonded in a distorted see-saw-like geometry to one Co(1), one Co(2), one Ni(1), and one Ni(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CoNiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.883
_cell_length_b   5.032
_cell_length_c   5.443
_cell_angle_alpha   60.584
_cell_angle_beta   118.185
_cell_angle_gamma   120.258
_symmetry_Int_Tables_number   1
_cell_volume   96.029
_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
  Co  Co0  1  0.848  0.161  0.535  1.0
  Co  Co1  1  0.149  0.838  0.471  1.0
  Ni  Ni2  1  0.357  0.645  0.067  1.0
  Ni  Ni3  1  0.644  0.354  0.938  1.0
  O  O4  1  0.775  0.940  0.253  1.0
  O  O5  1  0.955  0.451  0.742  1.0
  O  O6  1  0.556  0.773  0.733  1.0
  O  O7  1  0.441  0.221  0.264  1.0
  O  O8  1  0.050  0.562  0.272  1.0
  O  O9  1  0.225  0.055  0.726  1.0
[/CIF]
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