MgZn(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(1)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, edges with two equivalent Zn(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-15°. There are three inequivalent Ni sites. In the first Ni site, Ni(1) 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, edges with two equivalent Zn(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-15°. 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, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and edges with two equivalent Zn(1)O6 octahedra. 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 corners with six equivalent Zn(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-15°. Zn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form ZnO6 octahedra that share corners with six equivalent Ni(3)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-15°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a see-saw-like geometry to one Ni(3), two equivalent Ni(2), and one Zn(1) atom. 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 a mixture of edge and corner-sharing OMgZnNi3 square pyramids. In the third O site, O(3) is bonded in a see-saw-like geometry to one Mg(1), one Ni(1), and two equivalent Ni(2) atoms.
MgZn(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(1)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, edges with two equivalent Zn(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-15°. Both Mg(1)-O(3) bond lengths are 2.12 Å. All Mg(1)-O(2) bond lengths are 2.10 Å. There are three inequivalent Ni sites. In the first Ni site, Ni(1) 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, edges with two equivalent Zn(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-15°. Both Ni(1)-O(3) bond lengths are 2.08 Å. All Ni(1)-O(2) bond lengths are 2.10 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, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and edges with two equivalent Zn(1)O6 octahedra. Both Ni(2)-O(1) bond lengths are 1.90 Å. Both Ni(2)-O(2) bond lengths are 1.88 Å. Both Ni(2)-O(3) bond lengths are 1.90 Å. 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 corners with six equivalent Zn(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-15°. Both Ni(3)-O(1) bond lengths are 2.07 Å. All Ni(3)-O(2) bond lengths are 2.08 Å. Zn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form ZnO6 octahedra that share corners with six equivalent Ni(3)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-15°. Both Zn(1)-O(1) bond lengths are 2.14 Å. All Zn(1)-O(2) bond lengths are 2.11 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a see-saw-like geometry to one Ni(3), two equivalent Ni(2), and one Zn(1) atom. 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 a mixture of edge and corner-sharing OMgZnNi3 square pyramids. In the third O site, O(3) is bonded in a see-saw-like geometry to one Mg(1), one Ni(1), and two equivalent Ni(2) atoms.