The material structure described by Ni3Zn2O8 crystallizes in the hexagonal P6_3mc space group. Ni(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form NiO6 octahedra that share corners with two equivalent Zn(1)O6 octahedra, corners with three equivalent Zn(2)O4 tetrahedra,  an edgeedge with one Zn(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form ZnO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, corners with three equivalent Zn(2)O4 tetrahedra, and edges with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 54°. In the second Zn site, Zn(2) is bonded to one O(4) and three equivalent O(2) atoms to form ZnO4 tetrahedra that share corners with three equivalent Zn(1)O6 octahedra and corners with nine equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-63°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to two equivalent Ni(1) and one Zn(1) atom. In the second O site, O(2) is bonded to two equivalent Ni(1), one Zn(1), and one Zn(2) atom to form distorted OZn2Ni2 tetrahedra that share corners with two equivalent O(2)Zn2Ni2 tetrahedra,  a cornercorner with one O(4)ZnNi3 trigonal pyramid, edges with two equivalent O(2)Zn2Ni2 tetrahedra, and  an edgeedge with one O(4)ZnNi3 trigonal pyramid. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ni(1) atoms. In the fourth O site, O(4) is bonded to three equivalent Ni(1) and one Zn(2) atom to form a mixture of distorted corner and edge-sharing OZnNi3 trigonal pyramids. is represented by the CIF card [CIF]
data_Zn2Ni3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.754
_cell_length_b   5.754
_cell_length_c   9.188
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   263.421
_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  0.667  0.333  0.035  1.0
  Zn  Zn1  1  0.333  0.667  0.535  1.0
  Zn  Zn2  1  0.667  0.333  0.414  1.0
  Zn  Zn3  1  0.333  0.667  0.914  1.0
  Ni  Ni4  1  0.668  0.834  0.247  1.0
  Ni  Ni5  1  0.834  0.166  0.747  1.0
  Ni  Ni6  1  0.166  0.332  0.247  1.0
  Ni  Ni7  1  0.834  0.668  0.747  1.0
  Ni  Ni8  1  0.332  0.166  0.747  1.0
  Ni  Ni9  1  0.166  0.834  0.247  1.0
  O  O10  1  0.844  0.156  0.142  1.0
  O  O11  1  0.688  0.844  0.642  1.0
  O  O12  1  0.156  0.312  0.642  1.0
  O  O13  1  0.844  0.688  0.142  1.0
  O  O14  1  0.312  0.156  0.142  1.0
  O  O15  1  0.156  0.844  0.642  1.0
  O  O16  1  0.520  0.480  0.864  1.0
  O  O17  1  0.039  0.520  0.364  1.0
  O  O18  1  0.480  0.961  0.364  1.0
  O  O19  1  0.520  0.039  0.864  1.0
  O  O20  1  0.000  0.000  0.348  1.0
  O  O21  1  0.000  0.000  0.848  1.0
  O  O22  1  0.333  0.667  0.139  1.0
  O  O23  1  0.961  0.480  0.864  1.0
  O  O24  1  0.480  0.520  0.364  1.0
  O  O25  1  0.667  0.333  0.639  1.0
[/CIF]
.
The material structure described by Ni3Zn2O8 crystallizes in the hexagonal P6_3mc space group. Ni(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form NiO6 octahedra that share corners with two equivalent Zn(1)O6 octahedra, corners with three equivalent Zn(2)O4 tetrahedra,  an edgeedge with one Zn(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form ZnO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, corners with three equivalent Zn(2)O4 tetrahedra, and edges with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 54°. In the second Zn site, Zn(2) is bonded to one O(4) and three equivalent O(2) atoms to form ZnO4 tetrahedra that share corners with three equivalent Zn(1)O6 octahedra and corners with nine equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-63°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to two equivalent Ni(1) and one Zn(1) atom. In the second O site, O(2) is bonded to two equivalent Ni(1), one Zn(1), and one Zn(2) atom to form distorted OZn2Ni2 tetrahedra that share corners with two equivalent O(2)Zn2Ni2 tetrahedra,  a cornercorner with one O(4)ZnNi3 trigonal pyramid, edges with two equivalent O(2)Zn2Ni2 tetrahedra, and  an edgeedge with one O(4)ZnNi3 trigonal pyramid. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ni(1) atoms. In the fourth O site, O(4) is bonded to three equivalent Ni(1) and one Zn(2) atom to form a mixture of distorted corner and edge-sharing OZnNi3 trigonal pyramids. is represented by the CIF card [CIF]
data_Zn2Ni3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.754
_cell_length_b   5.754
_cell_length_c   9.188
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   263.421
_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  0.667  0.333  0.035  1.0
  Zn  Zn1  1  0.333  0.667  0.535  1.0
  Zn  Zn2  1  0.667  0.333  0.414  1.0
  Zn  Zn3  1  0.333  0.667  0.914  1.0
  Ni  Ni4  1  0.668  0.834  0.247  1.0
  Ni  Ni5  1  0.834  0.166  0.747  1.0
  Ni  Ni6  1  0.166  0.332  0.247  1.0
  Ni  Ni7  1  0.834  0.668  0.747  1.0
  Ni  Ni8  1  0.332  0.166  0.747  1.0
  Ni  Ni9  1  0.166  0.834  0.247  1.0
  O  O10  1  0.844  0.156  0.142  1.0
  O  O11  1  0.688  0.844  0.642  1.0
  O  O12  1  0.156  0.312  0.642  1.0
  O  O13  1  0.844  0.688  0.142  1.0
  O  O14  1  0.312  0.156  0.142  1.0
  O  O15  1  0.156  0.844  0.642  1.0
  O  O16  1  0.520  0.480  0.864  1.0
  O  O17  1  0.039  0.520  0.364  1.0
  O  O18  1  0.480  0.961  0.364  1.0
  O  O19  1  0.520  0.039  0.864  1.0
  O  O20  1  0.000  0.000  0.348  1.0
  O  O21  1  0.000  0.000  0.848  1.0
  O  O22  1  0.333  0.667  0.139  1.0
  O  O23  1  0.961  0.480  0.864  1.0
  O  O24  1  0.480  0.520  0.364  1.0
  O  O25  1  0.667  0.333  0.639  1.0
[/CIF]
.