The structure described by Ni4ZnO5 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 Zn(1)O6 octahedra, edges with three equivalent Ni(2)O6 octahedra, edges with three equivalent Zn(1)O6 octahedra, and edges with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Ni site, Ni(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedra are not tilted. Zn(1) is bonded to six equivalent O(1) atoms to form ZnO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with six equivalent Ni(1)O6 octahedra, and edges with six equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Ni(1) and three equivalent Zn(1) atoms to form OZn3Ni3 octahedra that share corners with three equivalent O(2)Ni6 octahedra, corners with three equivalent O(1)Zn3Ni3 octahedra, edges with three equivalent O(2)Ni6 octahedra, and edges with nine equivalent O(1)Zn3Ni3 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to three equivalent Ni(1) and three equivalent Ni(2) atoms to form ONi6 octahedra that share corners with three equivalent O(3)Ni6 octahedra, corners with three equivalent O(1)Zn3Ni3 octahedra, edges with three equivalent O(3)Ni6 octahedra, edges with three equivalent O(1)Zn3Ni3 octahedra, and edges with six equivalent O(2)Ni6 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to six equivalent Ni(2) atoms to form a mixture of edge and corner-sharing ONi6 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZnNi4O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.374
_cell_length_b   12.374
_cell_length_c   12.374
_cell_angle_alpha   13.938
_cell_angle_beta   13.938
_cell_angle_gamma   13.938
_symmetry_Int_Tables_number   1
_cell_volume   95.680
_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
  Zn  Zn0  1  0.000  0.000  0.000  1.0
  Ni  Ni1  1  0.600  0.600  0.600  1.0
  Ni  Ni2  1  0.200  0.200  0.200  1.0
  Ni  Ni3  1  0.800  0.800  0.800  1.0
  Ni  Ni4  1  0.400  0.400  0.400  1.0
  O  O5  1  0.701  0.701  0.701  1.0
  O  O6  1  0.100  0.100  0.100  1.0
  O  O7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.299  0.299  0.299  1.0
  O  O9  1  0.900  0.900  0.900  1.0
[/CIF]
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The structure described by Ni4ZnO5 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 Zn(1)O6 octahedra, edges with three equivalent Ni(2)O6 octahedra, edges with three equivalent Zn(1)O6 octahedra, and edges with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Ni site, Ni(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedra are not tilted. Zn(1) is bonded to six equivalent O(1) atoms to form ZnO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with six equivalent Ni(1)O6 octahedra, and edges with six equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Ni(1) and three equivalent Zn(1) atoms to form OZn3Ni3 octahedra that share corners with three equivalent O(2)Ni6 octahedra, corners with three equivalent O(1)Zn3Ni3 octahedra, edges with three equivalent O(2)Ni6 octahedra, and edges with nine equivalent O(1)Zn3Ni3 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to three equivalent Ni(1) and three equivalent Ni(2) atoms to form ONi6 octahedra that share corners with three equivalent O(3)Ni6 octahedra, corners with three equivalent O(1)Zn3Ni3 octahedra, edges with three equivalent O(3)Ni6 octahedra, edges with three equivalent O(1)Zn3Ni3 octahedra, and edges with six equivalent O(2)Ni6 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to six equivalent Ni(2) atoms to form a mixture of edge and corner-sharing ONi6 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZnNi4O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.374
_cell_length_b   12.374
_cell_length_c   12.374
_cell_angle_alpha   13.938
_cell_angle_beta   13.938
_cell_angle_gamma   13.938
_symmetry_Int_Tables_number   1
_cell_volume   95.680
_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
  Zn  Zn0  1  0.000  0.000  0.000  1.0
  Ni  Ni1  1  0.600  0.600  0.600  1.0
  Ni  Ni2  1  0.200  0.200  0.200  1.0
  Ni  Ni3  1  0.800  0.800  0.800  1.0
  Ni  Ni4  1  0.400  0.400  0.400  1.0
  O  O5  1  0.701  0.701  0.701  1.0
  O  O6  1  0.100  0.100  0.100  1.0
  O  O7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.299  0.299  0.299  1.0
  O  O9  1  0.900  0.900  0.900  1.0
[/CIF]
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