The compound described by Ni3CuO4 is Caswellsilverite-like structured and crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent Cu(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, and edges with eight equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second Ni site, Ni(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent Ni(2)O6 octahedra, edges with four equivalent Ni(1)O6 octahedra, edges with four equivalent Ni(2)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. Cu(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CuO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, and edges with eight equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Ni(1), four equivalent Ni(2), and one Cu(1) atom to form OCuNi5 octahedra that share corners with six equivalent O(1)CuNi5 octahedra, edges with four equivalent O(1)CuNi5 octahedra, and edges with eight equivalent O(2)Cu2Ni4 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to two equivalent Ni(1), two equivalent Ni(2), and two equivalent Cu(1) atoms to form OCu2Ni4 octahedra that share corners with six equivalent O(2)Cu2Ni4 octahedra, edges with four equivalent O(2)Cu2Ni4 octahedra, and edges with eight equivalent O(1)CuNi5 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_CuNi3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.932
_cell_length_b   5.318
_cell_length_c   5.318
_cell_angle_alpha   66.900
_cell_angle_beta   90.000
_cell_angle_gamma   90.001
_symmetry_Int_Tables_number   1
_cell_volume   76.262
_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  0.500  0.500  1.0
  Ni  Ni1  1  0.000  0.000  1.000  1.0
  Ni  Ni2  1  0.500  1.000  0.500  1.0
  Ni  Ni3  1  0.500  0.500  0.000  1.0
  O  O4  1  1.000  0.772  0.772  1.0
  O  O5  1  1.000  0.228  0.228  1.0
  O  O6  1  0.500  0.737  0.263  1.0
  O  O7  1  0.500  0.263  0.737  1.0
[/CIF]
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The compound described by Ni3CuO4 is Caswellsilverite-like structured and crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent Cu(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, and edges with eight equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second Ni site, Ni(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent Ni(2)O6 octahedra, edges with four equivalent Ni(1)O6 octahedra, edges with four equivalent Ni(2)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. Cu(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CuO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, and edges with eight equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Ni(1), four equivalent Ni(2), and one Cu(1) atom to form OCuNi5 octahedra that share corners with six equivalent O(1)CuNi5 octahedra, edges with four equivalent O(1)CuNi5 octahedra, and edges with eight equivalent O(2)Cu2Ni4 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to two equivalent Ni(1), two equivalent Ni(2), and two equivalent Cu(1) atoms to form OCu2Ni4 octahedra that share corners with six equivalent O(2)Cu2Ni4 octahedra, edges with four equivalent O(2)Cu2Ni4 octahedra, and edges with eight equivalent O(1)CuNi5 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_CuNi3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.932
_cell_length_b   5.318
_cell_length_c   5.318
_cell_angle_alpha   66.900
_cell_angle_beta   90.000
_cell_angle_gamma   90.001
_symmetry_Int_Tables_number   1
_cell_volume   76.262
_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  0.500  0.500  1.0
  Ni  Ni1  1  0.000  0.000  1.000  1.0
  Ni  Ni2  1  0.500  1.000  0.500  1.0
  Ni  Ni3  1  0.500  0.500  0.000  1.0
  O  O4  1  1.000  0.772  0.772  1.0
  O  O5  1  1.000  0.228  0.228  1.0
  O  O6  1  0.500  0.737  0.263  1.0
  O  O7  1  0.500  0.263  0.737  1.0
[/CIF]
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