The material structure described by MgZn2(NiO2)4 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form MgO6 octahedra that share corners with six equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-4°. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. In the second Ni site, Ni(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-4°. In the third Ni site, Ni(3) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NiO6 octahedra that share edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. Zn(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(3), and two equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Ni(3), two equivalent Ni(1), and one Zn(1) atom to form OZnNi3 tetrahedra that share corners with three equivalent O(3)MgZnNi3 square pyramids, corners with six equivalent O(2)MgZnNi3 square pyramids, corners with three equivalent O(1)ZnNi3 tetrahedra,  an edgeedge with one O(3)MgZnNi3 square pyramid, and edges with two equivalent O(2)MgZnNi3 square pyramids. In the second O site, O(2) is bonded to one Mg(1), one Ni(1), one Ni(2), one Ni(3), and one Zn(1) atom to form OMgZnNi3 square pyramids that share  a cornercorner with one O(3)MgZnNi3 square pyramid, corners with five equivalent O(2)MgZnNi3 square pyramids, corners with three equivalent O(1)ZnNi3 tetrahedra, edges with three equivalent O(2)MgZnNi3 square pyramids, edges with three equivalent O(3)MgZnNi3 square pyramids, and  an edgeedge with one O(1)ZnNi3 tetrahedra. In the third O site, O(3) is bonded to one Mg(1), one Ni(2), two equivalent Ni(1), and one Zn(1) atom to form OMgZnNi3 square pyramids that share corners with two equivalent O(2)MgZnNi3 square pyramids, corners with four equivalent O(3)MgZnNi3 square pyramids, corners with three equivalent O(1)ZnNi3 tetrahedra, edges with six equivalent O(2)MgZnNi3 square pyramids, and  an edgeedge with one O(1)ZnNi3 tetrahedra. is represented by the CIF card [CIF]
data_MgZn2(NiO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.814
_cell_length_b   6.158
_cell_length_c   5.862
_cell_angle_alpha   117.647
_cell_angle_beta   119.732
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   154.048
_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
  Mg  Mg0  1  0.500  0.000  0.000  1.0
  Zn  Zn1  1  0.346  0.536  0.693  1.0
  Zn  Zn2  1  0.654  0.464  0.307  1.0
  Ni  Ni3  1  0.000  0.000  0.500  1.0
  Ni  Ni4  1  0.000  0.500  0.000  1.0
  Ni  Ni5  1  0.500  0.000  0.500  1.0
  Ni  Ni6  1  0.000  0.000  0.000  1.0
  O  O7  1  0.777  0.823  0.555  1.0
  O  O8  1  0.748  0.241  0.992  1.0
  O  O9  1  0.244  0.241  0.992  1.0
  O  O10  1  0.223  0.177  0.445  1.0
  O  O11  1  0.253  0.765  0.506  1.0
  O  O12  1  0.252  0.759  0.008  1.0
  O  O13  1  0.747  0.235  0.494  1.0
  O  O14  1  0.756  0.759  0.008  1.0
[/CIF]
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The material structure described by MgZn2(NiO2)4 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form MgO6 octahedra that share corners with six equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-4°. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. In the second Ni site, Ni(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-4°. In the third Ni site, Ni(3) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NiO6 octahedra that share edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. Zn(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(3), and two equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Ni(3), two equivalent Ni(1), and one Zn(1) atom to form OZnNi3 tetrahedra that share corners with three equivalent O(3)MgZnNi3 square pyramids, corners with six equivalent O(2)MgZnNi3 square pyramids, corners with three equivalent O(1)ZnNi3 tetrahedra,  an edgeedge with one O(3)MgZnNi3 square pyramid, and edges with two equivalent O(2)MgZnNi3 square pyramids. In the second O site, O(2) is bonded to one Mg(1), one Ni(1), one Ni(2), one Ni(3), and one Zn(1) atom to form OMgZnNi3 square pyramids that share  a cornercorner with one O(3)MgZnNi3 square pyramid, corners with five equivalent O(2)MgZnNi3 square pyramids, corners with three equivalent O(1)ZnNi3 tetrahedra, edges with three equivalent O(2)MgZnNi3 square pyramids, edges with three equivalent O(3)MgZnNi3 square pyramids, and  an edgeedge with one O(1)ZnNi3 tetrahedra. In the third O site, O(3) is bonded to one Mg(1), one Ni(2), two equivalent Ni(1), and one Zn(1) atom to form OMgZnNi3 square pyramids that share corners with two equivalent O(2)MgZnNi3 square pyramids, corners with four equivalent O(3)MgZnNi3 square pyramids, corners with three equivalent O(1)ZnNi3 tetrahedra, edges with six equivalent O(2)MgZnNi3 square pyramids, and  an edgeedge with one O(1)ZnNi3 tetrahedra. is represented by the CIF card [CIF]
data_MgZn2(NiO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.814
_cell_length_b   6.158
_cell_length_c   5.862
_cell_angle_alpha   117.647
_cell_angle_beta   119.732
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   154.048
_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
  Mg  Mg0  1  0.500  0.000  0.000  1.0
  Zn  Zn1  1  0.346  0.536  0.693  1.0
  Zn  Zn2  1  0.654  0.464  0.307  1.0
  Ni  Ni3  1  0.000  0.000  0.500  1.0
  Ni  Ni4  1  0.000  0.500  0.000  1.0
  Ni  Ni5  1  0.500  0.000  0.500  1.0
  Ni  Ni6  1  0.000  0.000  0.000  1.0
  O  O7  1  0.777  0.823  0.555  1.0
  O  O8  1  0.748  0.241  0.992  1.0
  O  O9  1  0.244  0.241  0.992  1.0
  O  O10  1  0.223  0.177  0.445  1.0
  O  O11  1  0.253  0.765  0.506  1.0
  O  O12  1  0.252  0.759  0.008  1.0
  O  O13  1  0.747  0.235  0.494  1.0
  O  O14  1  0.756  0.759  0.008  1.0
[/CIF]
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