The material described by NiCo2O4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form CoO4 tetrahedra that share corners with six equivalent Co(2)O6 octahedra and corners with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-60°. In the second Co site, Co(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CoO6 octahedra that share corners with six equivalent Co(1)O4 tetrahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. Ni(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent Co(1)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Co(1), one Co(2), and two equivalent Ni(1) atoms to form a mixture of distorted corner and edge-sharing OCo2Ni2 trigonal pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Co(1), two equivalent Co(2), and one Ni(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Co2NiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.792
_cell_length_b   5.792
_cell_length_c   5.792
_cell_angle_alpha   119.740
_cell_angle_beta   119.652
_cell_angle_gamma   90.528
_symmetry_Int_Tables_number   1
_cell_volume   138.025
_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  0.383  0.133  0.250  1.0
  Co  Co1  1  0.000  0.500  0.500  1.0
  Co  Co2  1  0.500  0.500  0.000  1.0
  Co  Co3  1  0.617  0.867  0.750  1.0
  Ni  Ni4  1  0.000  0.000  0.500  1.0
  Ni  Ni5  1  0.000  0.500  0.000  1.0
  O  O6  1  0.775  0.265  0.511  1.0
  O  O7  1  0.250  0.276  0.526  1.0
  O  O8  1  0.254  0.265  0.989  1.0
  O  O9  1  0.250  0.724  0.974  1.0
  O  O10  1  0.750  0.276  0.026  1.0
  O  O11  1  0.746  0.735  0.011  1.0
  O  O12  1  0.750  0.724  0.474  1.0
  O  O13  1  0.225  0.735  0.489  1.0
[/CIF]
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The material described by NiCo2O4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form CoO4 tetrahedra that share corners with six equivalent Co(2)O6 octahedra and corners with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-60°. In the second Co site, Co(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CoO6 octahedra that share corners with six equivalent Co(1)O4 tetrahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. Ni(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent Co(1)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Co(1), one Co(2), and two equivalent Ni(1) atoms to form a mixture of distorted corner and edge-sharing OCo2Ni2 trigonal pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Co(1), two equivalent Co(2), and one Ni(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Co2NiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.792
_cell_length_b   5.792
_cell_length_c   5.792
_cell_angle_alpha   119.740
_cell_angle_beta   119.652
_cell_angle_gamma   90.528
_symmetry_Int_Tables_number   1
_cell_volume   138.025
_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  0.383  0.133  0.250  1.0
  Co  Co1  1  0.000  0.500  0.500  1.0
  Co  Co2  1  0.500  0.500  0.000  1.0
  Co  Co3  1  0.617  0.867  0.750  1.0
  Ni  Ni4  1  0.000  0.000  0.500  1.0
  Ni  Ni5  1  0.000  0.500  0.000  1.0
  O  O6  1  0.775  0.265  0.511  1.0
  O  O7  1  0.250  0.276  0.526  1.0
  O  O8  1  0.254  0.265  0.989  1.0
  O  O9  1  0.250  0.724  0.974  1.0
  O  O10  1  0.750  0.276  0.026  1.0
  O  O11  1  0.746  0.735  0.011  1.0
  O  O12  1  0.750  0.724  0.474  1.0
  O  O13  1  0.225  0.735  0.489  1.0
[/CIF]
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