The compound described by Zn(NiO2)2 is Spinel-like structured and crystallizes in the trigonal R3m space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(2) and three equivalent O(1) atoms to form NiO4 tetrahedra that share corners with three equivalent Zn(2)O6 octahedra and corners with nine equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-60°. In the second Ni site, Ni(2) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with three equivalent Ni(1)O4 tetrahedra, corners with three equivalent Zn(1)O4 tetrahedra, edges with two equivalent Zn(2)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(3) and three equivalent O(4) atoms to form ZnO4 tetrahedra that share corners with three equivalent Zn(2)O6 octahedra and corners with nine equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. In the second Zn site, Zn(2) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form ZnO6 octahedra that share corners with three equivalent Ni(1)O4 tetrahedra, corners with three equivalent Zn(1)O4 tetrahedra, and edges with six equivalent Ni(2)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Ni(1), two equivalent Ni(2), and one Zn(2) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Ni(1) and three equivalent Ni(2) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to three equivalent Ni(2) and one Zn(1) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to two equivalent Ni(2), one Zn(1), and one Zn(2) atom. is represented by the CIF card [CIF]
data_Zn(NiO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.906
_cell_length_b   5.906
_cell_length_c   5.906
_cell_angle_alpha   59.725
_cell_angle_beta   59.725
_cell_angle_gamma   59.725
_symmetry_Int_Tables_number   1
_cell_volume   144.724
_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
  Zn  Zn0  1  0.004  0.004  0.004  1.0
  Zn  Zn1  1  0.624  0.624  0.624  1.0
  Ni  Ni2  1  0.247  0.247  0.247  1.0
  Ni  Ni3  1  0.627  0.121  0.627  1.0
  Ni  Ni4  1  0.627  0.627  0.121  1.0
  Ni  Ni5  1  0.121  0.627  0.627  1.0
  O  O6  1  0.850  0.375  0.375  1.0
  O  O7  1  0.375  0.375  0.850  1.0
  O  O8  1  0.375  0.850  0.375  1.0
  O  O9  1  0.375  0.375  0.375  1.0
  O  O10  1  0.870  0.870  0.870  1.0
  O  O11  1  0.871  0.413  0.871  1.0
  O  O12  1  0.871  0.871  0.413  1.0
  O  O13  1  0.413  0.871  0.871  1.0
[/CIF]
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The compound described by Zn(NiO2)2 is Spinel-like structured and crystallizes in the trigonal R3m space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(2) and three equivalent O(1) atoms to form NiO4 tetrahedra that share corners with three equivalent Zn(2)O6 octahedra and corners with nine equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-60°. In the second Ni site, Ni(2) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with three equivalent Ni(1)O4 tetrahedra, corners with three equivalent Zn(1)O4 tetrahedra, edges with two equivalent Zn(2)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(3) and three equivalent O(4) atoms to form ZnO4 tetrahedra that share corners with three equivalent Zn(2)O6 octahedra and corners with nine equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. In the second Zn site, Zn(2) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form ZnO6 octahedra that share corners with three equivalent Ni(1)O4 tetrahedra, corners with three equivalent Zn(1)O4 tetrahedra, and edges with six equivalent Ni(2)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Ni(1), two equivalent Ni(2), and one Zn(2) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Ni(1) and three equivalent Ni(2) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to three equivalent Ni(2) and one Zn(1) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to two equivalent Ni(2), one Zn(1), and one Zn(2) atom. is represented by the CIF card [CIF]
data_Zn(NiO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.906
_cell_length_b   5.906
_cell_length_c   5.906
_cell_angle_alpha   59.725
_cell_angle_beta   59.725
_cell_angle_gamma   59.725
_symmetry_Int_Tables_number   1
_cell_volume   144.724
_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
  Zn  Zn0  1  0.004  0.004  0.004  1.0
  Zn  Zn1  1  0.624  0.624  0.624  1.0
  Ni  Ni2  1  0.247  0.247  0.247  1.0
  Ni  Ni3  1  0.627  0.121  0.627  1.0
  Ni  Ni4  1  0.627  0.627  0.121  1.0
  Ni  Ni5  1  0.121  0.627  0.627  1.0
  O  O6  1  0.850  0.375  0.375  1.0
  O  O7  1  0.375  0.375  0.850  1.0
  O  O8  1  0.375  0.850  0.375  1.0
  O  O9  1  0.375  0.375  0.375  1.0
  O  O10  1  0.870  0.870  0.870  1.0
  O  O11  1  0.871  0.413  0.871  1.0
  O  O12  1  0.871  0.871  0.413  1.0
  O  O13  1  0.413  0.871  0.871  1.0
[/CIF]
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