The compound described by NiZn2O3 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. Ni(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with four equivalent Zn(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with ten equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. Zn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form ZnO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with four equivalent Zn(1)O6 octahedra, edges with five equivalent Ni(1)O6 octahedra, and edges with seven equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ni(1) and four equivalent Zn(1) atoms to form a mixture of edge and corner-sharing OZn4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to two equivalent Ni(1) and four equivalent Zn(1) atoms to form a mixture of edge and corner-sharing OZn4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF card [CIF]
data_Zn2NiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.266
_cell_length_b   5.266
_cell_length_c   5.266
_cell_angle_alpha   146.432
_cell_angle_beta   131.826
_cell_angle_gamma   59.993
_symmetry_Int_Tables_number   1
_cell_volume   59.618
_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  0.666  0.666  0.000  1.0
  Zn  Zn1  1  0.334  0.334  0.000  1.0
  Ni  Ni2  1  0.000  0.000  0.000  1.0
  O  O3  1  0.500  0.000  0.500  1.0
  O  O4  1  0.164  0.664  0.500  1.0
  O  O5  1  0.836  0.336  0.500  1.0
[/CIF]
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The compound described by NiZn2O3 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. Ni(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with four equivalent Zn(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with ten equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. Zn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form ZnO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with four equivalent Zn(1)O6 octahedra, edges with five equivalent Ni(1)O6 octahedra, and edges with seven equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ni(1) and four equivalent Zn(1) atoms to form a mixture of edge and corner-sharing OZn4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to two equivalent Ni(1) and four equivalent Zn(1) atoms to form a mixture of edge and corner-sharing OZn4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF card [CIF]
data_Zn2NiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.266
_cell_length_b   5.266
_cell_length_c   5.266
_cell_angle_alpha   146.432
_cell_angle_beta   131.826
_cell_angle_gamma   59.993
_symmetry_Int_Tables_number   1
_cell_volume   59.618
_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  0.666  0.666  0.000  1.0
  Zn  Zn1  1  0.334  0.334  0.000  1.0
  Ni  Ni2  1  0.000  0.000  0.000  1.0
  O  O3  1  0.500  0.000  0.500  1.0
  O  O4  1  0.164  0.664  0.500  1.0
  O  O5  1  0.836  0.336  0.500  1.0
[/CIF]
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