The compound described by NiZnO2 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(2), two equivalent O(1), and two equivalent O(3) atoms to form distorted NiO5 trigonal bipyramids that share corners with four equivalent Ni(2)O5 trigonal bipyramids, corners with four equivalent Zn(1)O5 trigonal bipyramids,  an edgeedge with one Zn(1)O5 trigonal bipyramid, and edges with two equivalent Ni(1)O5 trigonal bipyramids. In the second Ni site, Ni(2) is bonded to one O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted NiO5 trigonal bipyramids that share corners with two equivalent Zn(1)O5 trigonal bipyramids, corners with four equivalent Ni(1)O5 trigonal bipyramids, edges with two equivalent Ni(2)O5 trigonal bipyramids, and  a faceface with one Zn(1)O5 trigonal bipyramid. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent Ni(2)O5 trigonal bipyramids, corners with four equivalent Ni(1)O5 trigonal bipyramids,  an edgeedge with one Ni(1)O5 trigonal bipyramid, edges with two equivalent Zn(1)O5 trigonal bipyramids, and  a faceface with one Ni(2)O5 trigonal bipyramid. In the second Zn site, Zn(2) is bonded in a rectangular see-saw-like geometry to one O(3), one O(4), and two equivalent O(2) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Ni(2), two equivalent Ni(1), and one Zn(1) atom to form distorted OZnNi3 tetrahedra that share corners with two equivalent O(1)ZnNi3 tetrahedra, corners with four equivalent O(2)Zn2Ni3 trigonal bipyramids, corners with four equivalent O(3)Zn3Ni2 trigonal bipyramids, and  an edgeedge with one O(3)Zn3Ni2 trigonal bipyramid. In the second O site, O(2) is bonded to one Ni(1), two equivalent Ni(2), and two equivalent Zn(2) atoms to form distorted OZn2Ni3 trigonal bipyramids that share corners with four equivalent O(1)ZnNi3 tetrahedra, edges with two equivalent O(2)Zn2Ni3 trigonal bipyramids, and edges with two equivalent O(3)Zn3Ni2 trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent Ni(1), one Zn(2), and two equivalent Zn(1) atoms to form distorted OZn3Ni2 trigonal bipyramids that share corners with four equivalent O(1)ZnNi3 tetrahedra,  an edgeedge with one O(1)ZnNi3 tetrahedra, edges with two equivalent O(2)Zn2Ni3 trigonal bipyramids, and edges with two equivalent O(3)Zn3Ni2 trigonal bipyramids. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Ni(2), one Zn(2), and two equivalent Zn(1) atoms. is represented by the CIF file [CIF]
data_ZnNiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.120
_cell_length_b   8.120
_cell_length_c   11.382
_cell_angle_alpha   46.487
_cell_angle_beta   46.487
_cell_angle_gamma   20.869
_symmetry_Int_Tables_number   1
_cell_volume   190.912
_cell_formula_units_Z   4
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  0.674  0.674  0.247  1.0
  Zn  Zn1  1  0.326  0.326  0.753  1.0
  Zn  Zn2  1  0.924  0.924  0.395  1.0
  Zn  Zn3  1  0.076  0.076  0.605  1.0
  Ni  Ni4  1  0.409  0.409  0.920  1.0
  Ni  Ni5  1  0.823  0.823  0.273  1.0
  Ni  Ni6  1  0.177  0.177  0.727  1.0
  Ni  Ni7  1  0.591  0.591  0.080  1.0
  O  O8  1  0.156  0.156  0.925  1.0
  O  O9  1  0.590  0.590  0.728  1.0
  O  O10  1  0.410  0.410  0.272  1.0
  O  O11  1  0.844  0.844  0.075  1.0
  O  O12  1  0.909  0.909  0.776  1.0
  O  O13  1  0.192  0.192  0.373  1.0
  O  O14  1  0.091  0.091  0.224  1.0
  O  O15  1  0.808  0.808  0.627  1.0
[/CIF]
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The compound described by NiZnO2 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(2), two equivalent O(1), and two equivalent O(3) atoms to form distorted NiO5 trigonal bipyramids that share corners with four equivalent Ni(2)O5 trigonal bipyramids, corners with four equivalent Zn(1)O5 trigonal bipyramids,  an edgeedge with one Zn(1)O5 trigonal bipyramid, and edges with two equivalent Ni(1)O5 trigonal bipyramids. In the second Ni site, Ni(2) is bonded to one O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted NiO5 trigonal bipyramids that share corners with two equivalent Zn(1)O5 trigonal bipyramids, corners with four equivalent Ni(1)O5 trigonal bipyramids, edges with two equivalent Ni(2)O5 trigonal bipyramids, and  a faceface with one Zn(1)O5 trigonal bipyramid. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent Ni(2)O5 trigonal bipyramids, corners with four equivalent Ni(1)O5 trigonal bipyramids,  an edgeedge with one Ni(1)O5 trigonal bipyramid, edges with two equivalent Zn(1)O5 trigonal bipyramids, and  a faceface with one Ni(2)O5 trigonal bipyramid. In the second Zn site, Zn(2) is bonded in a rectangular see-saw-like geometry to one O(3), one O(4), and two equivalent O(2) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Ni(2), two equivalent Ni(1), and one Zn(1) atom to form distorted OZnNi3 tetrahedra that share corners with two equivalent O(1)ZnNi3 tetrahedra, corners with four equivalent O(2)Zn2Ni3 trigonal bipyramids, corners with four equivalent O(3)Zn3Ni2 trigonal bipyramids, and  an edgeedge with one O(3)Zn3Ni2 trigonal bipyramid. In the second O site, O(2) is bonded to one Ni(1), two equivalent Ni(2), and two equivalent Zn(2) atoms to form distorted OZn2Ni3 trigonal bipyramids that share corners with four equivalent O(1)ZnNi3 tetrahedra, edges with two equivalent O(2)Zn2Ni3 trigonal bipyramids, and edges with two equivalent O(3)Zn3Ni2 trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent Ni(1), one Zn(2), and two equivalent Zn(1) atoms to form distorted OZn3Ni2 trigonal bipyramids that share corners with four equivalent O(1)ZnNi3 tetrahedra,  an edgeedge with one O(1)ZnNi3 tetrahedra, edges with two equivalent O(2)Zn2Ni3 trigonal bipyramids, and edges with two equivalent O(3)Zn3Ni2 trigonal bipyramids. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Ni(2), one Zn(2), and two equivalent Zn(1) atoms. is represented by the CIF file [CIF]
data_ZnNiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.120
_cell_length_b   8.120
_cell_length_c   11.382
_cell_angle_alpha   46.487
_cell_angle_beta   46.487
_cell_angle_gamma   20.869
_symmetry_Int_Tables_number   1
_cell_volume   190.912
_cell_formula_units_Z   4
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  0.674  0.674  0.247  1.0
  Zn  Zn1  1  0.326  0.326  0.753  1.0
  Zn  Zn2  1  0.924  0.924  0.395  1.0
  Zn  Zn3  1  0.076  0.076  0.605  1.0
  Ni  Ni4  1  0.409  0.409  0.920  1.0
  Ni  Ni5  1  0.823  0.823  0.273  1.0
  Ni  Ni6  1  0.177  0.177  0.727  1.0
  Ni  Ni7  1  0.591  0.591  0.080  1.0
  O  O8  1  0.156  0.156  0.925  1.0
  O  O9  1  0.590  0.590  0.728  1.0
  O  O10  1  0.410  0.410  0.272  1.0
  O  O11  1  0.844  0.844  0.075  1.0
  O  O12  1  0.909  0.909  0.776  1.0
  O  O13  1  0.192  0.192  0.373  1.0
  O  O14  1  0.091  0.091  0.224  1.0
  O  O15  1  0.808  0.808  0.627  1.0
[/CIF]
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