The material structure described by NiCo2O4 is Spinel-like structured and crystallizes in the triclinic P-1 space group. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with six equivalent Ni(1)O4 tetrahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with six equivalent Ni(1)O4 tetrahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. In the third Co site, Co(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with six equivalent Ni(1)O4 tetrahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. In the fourth Co site, Co(4) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share corners with six equivalent Ni(1)O4 tetrahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. Ni(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form NiO4 tetrahedra that share corners with three equivalent Co(1)O6 octahedra, corners with three equivalent Co(2)O6 octahedra, corners with three equivalent Co(3)O6 octahedra, and corners with three equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-74°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Co(2), one Co(3), one Co(4), and one Ni(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Co(1), one Co(3), one Co(4), and one Ni(1) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Co(1), one Co(2), one Co(4), and one Ni(1) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Co(1), one Co(2), one Co(3), and one Ni(1) atom. is represented by the CIF card [CIF]
data_Co2NiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.410
_cell_length_b   5.868
_cell_length_c   5.859
_cell_angle_alpha   79.925
_cell_angle_beta   55.375
_cell_angle_gamma   55.310
_symmetry_Int_Tables_number   1
_cell_volume   145.477
_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  0.750  0.875  0.625  1.0
  Co  Co1  1  0.250  0.375  0.125  1.0
  Co  Co2  1  0.750  0.375  0.625  1.0
  Co  Co3  1  0.250  0.375  0.625  1.0
  Ni  Ni4  1  0.499  0.723  0.278  1.0
  Ni  Ni5  1  0.001  0.027  0.972  1.0
  O  O6  1  0.291  0.602  0.841  1.0
  O  O7  1  0.209  0.148  0.409  1.0
  O  O8  1  0.710  0.158  0.398  1.0
  O  O9  1  0.279  0.134  0.878  1.0
  O  O10  1  0.722  0.123  0.867  1.0
  O  O11  1  0.790  0.593  0.852  1.0
  O  O12  1  0.221  0.616  0.372  1.0
  O  O13  1  0.779  0.627  0.383  1.0
[/CIF]
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The material structure described by NiCo2O4 is Spinel-like structured and crystallizes in the triclinic P-1 space group. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with six equivalent Ni(1)O4 tetrahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with six equivalent Ni(1)O4 tetrahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. In the third Co site, Co(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with six equivalent Ni(1)O4 tetrahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. In the fourth Co site, Co(4) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share corners with six equivalent Ni(1)O4 tetrahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. Ni(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form NiO4 tetrahedra that share corners with three equivalent Co(1)O6 octahedra, corners with three equivalent Co(2)O6 octahedra, corners with three equivalent Co(3)O6 octahedra, and corners with three equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-74°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Co(2), one Co(3), one Co(4), and one Ni(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Co(1), one Co(3), one Co(4), and one Ni(1) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Co(1), one Co(2), one Co(4), and one Ni(1) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Co(1), one Co(2), one Co(3), and one Ni(1) atom. is represented by the CIF card [CIF]
data_Co2NiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.410
_cell_length_b   5.868
_cell_length_c   5.859
_cell_angle_alpha   79.925
_cell_angle_beta   55.375
_cell_angle_gamma   55.310
_symmetry_Int_Tables_number   1
_cell_volume   145.477
_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  0.750  0.875  0.625  1.0
  Co  Co1  1  0.250  0.375  0.125  1.0
  Co  Co2  1  0.750  0.375  0.625  1.0
  Co  Co3  1  0.250  0.375  0.625  1.0
  Ni  Ni4  1  0.499  0.723  0.278  1.0
  Ni  Ni5  1  0.001  0.027  0.972  1.0
  O  O6  1  0.291  0.602  0.841  1.0
  O  O7  1  0.209  0.148  0.409  1.0
  O  O8  1  0.710  0.158  0.398  1.0
  O  O9  1  0.279  0.134  0.878  1.0
  O  O10  1  0.722  0.123  0.867  1.0
  O  O11  1  0.790  0.593  0.852  1.0
  O  O12  1  0.221  0.616  0.372  1.0
  O  O13  1  0.779  0.627  0.383  1.0
[/CIF]
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