MgNi3Zn2O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form MgO6 octahedra that share edges with two equivalent Ni(1)O6 octahedra and edges with four equivalent Ni(2)O6 octahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form NiO6 octahedra that share edges with two equivalent Mg(1)O6 octahedra and edges with four equivalent Ni(2)O6 octahedra. In the second Ni site, Ni(2) 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, and edges with two equivalent Ni(2)O6 octahedra. Zn(1) is bonded in a 3-coordinate geometry to one O(1) and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), two equivalent Ni(2), and one Zn(1) atom to form a mixture of corner and edge-sharing OMgZnNi2 trigonal pyramids. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Ni(1) and two equivalent Ni(2) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Ni(1), one Ni(2), and one Zn(1) atom.
MgNi3Zn2O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form MgO6 octahedra that share edges with two equivalent Ni(1)O6 octahedra and edges with four equivalent Ni(2)O6 octahedra. Both Mg(1)-O(1) bond lengths are 2.03 Å. All Mg(1)-O(3) bond lengths are 2.07 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form NiO6 octahedra that share edges with two equivalent Mg(1)O6 octahedra and edges with four equivalent Ni(2)O6 octahedra. Both Ni(1)-O(2) bond lengths are 1.92 Å. All Ni(1)-O(3) bond lengths are 1.89 Å. In the second Ni site, Ni(2) 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, and edges with two equivalent Ni(2)O6 octahedra. Both Ni(2)-O(1) bond lengths are 1.93 Å. Both Ni(2)-O(2) bond lengths are 1.92 Å. Both Ni(2)-O(3) bond lengths are 2.12 Å. Zn(1) is bonded in a 3-coordinate geometry to one O(1) and two equivalent O(3) atoms. The Zn(1)-O(1) bond length is 1.87 Å. Both Zn(1)-O(3) bond lengths are 1.96 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), two equivalent Ni(2), and one Zn(1) atom to form a mixture of corner and edge-sharing OMgZnNi2 trigonal pyramids. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Ni(1) and two equivalent Ni(2) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Ni(1), one Ni(2), and one Zn(1) atom.