The material structure described by Ni3CuO4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. 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 NiO6 octahedra that share corners with three equivalent Ni(2)O6 octahedra, corners with three equivalent Cu(1)O6 octahedra, edges with three equivalent Ni(2)O6 octahedra, edges with three equivalent Cu(1)O6 octahedra, and edges with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Ni site, Ni(2) is bonded to six equivalent O(1) atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedra are not tilted. Cu(1) is bonded to six equivalent O(2) atoms to form CuO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with six equivalent Ni(1)O6 octahedra, and edges with six equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Ni(1) and three equivalent Ni(2) atoms to form ONi6 octahedra that share corners with three equivalent O(2)Cu3Ni3 octahedra, corners with three equivalent O(1)Ni6 octahedra, edges with three equivalent O(2)Cu3Ni3 octahedra, and edges with nine equivalent O(1)Ni6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to three equivalent Ni(1) and three equivalent Cu(1) atoms to form OCu3Ni3 octahedra that share corners with three equivalent O(2)Cu3Ni3 octahedra, corners with three equivalent O(1)Ni6 octahedra, edges with three equivalent O(1)Ni6 octahedra, and edges with nine equivalent O(2)Cu3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF file [CIF]
data_CuNi3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.987
_cell_length_b   2.987
_cell_length_c   9.935
_cell_angle_alpha   90.000
_cell_angle_beta   81.354
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   75.611
_cell_formula_units_Z   1
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  0.000  0.000  0.000  1.0
  Ni  Ni1  1  0.500  0.250  0.250  1.0
  Ni  Ni2  1  0.000  0.500  0.500  1.0
  Ni  Ni3  1  0.500  0.750  0.750  1.0
  O  O4  1  0.250  0.125  0.625  1.0
  O  O5  1  0.753  0.376  0.871  1.0
  O  O6  1  0.247  0.624  0.129  1.0
  O  O7  1  0.750  0.875  0.375  1.0
[/CIF]
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The material structure described by Ni3CuO4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. 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 NiO6 octahedra that share corners with three equivalent Ni(2)O6 octahedra, corners with three equivalent Cu(1)O6 octahedra, edges with three equivalent Ni(2)O6 octahedra, edges with three equivalent Cu(1)O6 octahedra, and edges with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Ni site, Ni(2) is bonded to six equivalent O(1) atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedra are not tilted. Cu(1) is bonded to six equivalent O(2) atoms to form CuO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with six equivalent Ni(1)O6 octahedra, and edges with six equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Ni(1) and three equivalent Ni(2) atoms to form ONi6 octahedra that share corners with three equivalent O(2)Cu3Ni3 octahedra, corners with three equivalent O(1)Ni6 octahedra, edges with three equivalent O(2)Cu3Ni3 octahedra, and edges with nine equivalent O(1)Ni6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to three equivalent Ni(1) and three equivalent Cu(1) atoms to form OCu3Ni3 octahedra that share corners with three equivalent O(2)Cu3Ni3 octahedra, corners with three equivalent O(1)Ni6 octahedra, edges with three equivalent O(1)Ni6 octahedra, and edges with nine equivalent O(2)Cu3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF file [CIF]
data_CuNi3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.987
_cell_length_b   2.987
_cell_length_c   9.935
_cell_angle_alpha   90.000
_cell_angle_beta   81.354
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   75.611
_cell_formula_units_Z   1
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  0.000  0.000  0.000  1.0
  Ni  Ni1  1  0.500  0.250  0.250  1.0
  Ni  Ni2  1  0.000  0.500  0.500  1.0
  Ni  Ni3  1  0.500  0.750  0.750  1.0
  O  O4  1  0.250  0.125  0.625  1.0
  O  O5  1  0.753  0.376  0.871  1.0
  O  O6  1  0.247  0.624  0.129  1.0
  O  O7  1  0.750  0.875  0.375  1.0
[/CIF]
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