The structure described by NiCu2O4 crystallizes in the monoclinic C2/c space group. Ni(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form edge-sharing NiO6 pentagonal pyramids. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to one Ni(1), one Cu(1), and one Cu(2) atom. In the second O site, O(2) is bonded to two equivalent Ni(1), one Cu(1), and one Cu(2) atom to form a mixture of edge and corner-sharing OCu2Ni2 tetrahedra. is represented by the CIF file [CIF]
data_Cu2NiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.112
_cell_length_b   6.112
_cell_length_c   5.353
_cell_angle_alpha   65.201
_cell_angle_beta   65.201
_cell_angle_gamma   104.706
_symmetry_Int_Tables_number   1
_cell_volume   140.621
_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
  Cu  Cu0  1  0.500  0.000  0.000  1.0
  Cu  Cu1  1  0.500  0.500  0.000  1.0
  Cu  Cu2  1  0.500  0.500  0.500  1.0
  Cu  Cu3  1  0.000  0.500  0.500  1.0
  Ni  Ni4  1  0.083  0.917  0.750  1.0
  Ni  Ni5  1  0.917  0.083  0.250  1.0
  O  O6  1  0.160  0.486  0.134  1.0
  O  O7  1  0.486  0.160  0.634  1.0
  O  O8  1  0.280  0.117  0.223  1.0
  O  O9  1  0.117  0.280  0.723  1.0
  O  O10  1  0.883  0.720  0.277  1.0
  O  O11  1  0.720  0.883  0.777  1.0
  O  O12  1  0.514  0.840  0.366  1.0
  O  O13  1  0.840  0.514  0.866  1.0
[/CIF]
.
The structure described by NiCu2O4 crystallizes in the monoclinic C2/c space group. Ni(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form edge-sharing NiO6 pentagonal pyramids. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to one Ni(1), one Cu(1), and one Cu(2) atom. In the second O site, O(2) is bonded to two equivalent Ni(1), one Cu(1), and one Cu(2) atom to form a mixture of edge and corner-sharing OCu2Ni2 tetrahedra. is represented by the CIF file [CIF]
data_Cu2NiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.112
_cell_length_b   6.112
_cell_length_c   5.353
_cell_angle_alpha   65.201
_cell_angle_beta   65.201
_cell_angle_gamma   104.706
_symmetry_Int_Tables_number   1
_cell_volume   140.621
_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
  Cu  Cu0  1  0.500  0.000  0.000  1.0
  Cu  Cu1  1  0.500  0.500  0.000  1.0
  Cu  Cu2  1  0.500  0.500  0.500  1.0
  Cu  Cu3  1  0.000  0.500  0.500  1.0
  Ni  Ni4  1  0.083  0.917  0.750  1.0
  Ni  Ni5  1  0.917  0.083  0.250  1.0
  O  O6  1  0.160  0.486  0.134  1.0
  O  O7  1  0.486  0.160  0.634  1.0
  O  O8  1  0.280  0.117  0.223  1.0
  O  O9  1  0.117  0.280  0.723  1.0
  O  O10  1  0.883  0.720  0.277  1.0
  O  O11  1  0.720  0.883  0.777  1.0
  O  O12  1  0.514  0.840  0.366  1.0
  O  O13  1  0.840  0.514  0.866  1.0
[/CIF]
.