Mg3ZnO4 is Caswellsilverite-like structured and crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MgO6 octahedra that share corners with six equivalent Zn(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Zn(1)O6 octahedra, and edges with eight equivalent Mg(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Mg site, Mg(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MgO6 octahedra that share corners with six equivalent Mg(2)O6 octahedra, edges with four equivalent Mg(1)O6 octahedra, edges with four equivalent Mg(2)O6 octahedra, and edges with four equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. 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 Mg(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Zn(1)O6 octahedra, and edges with eight equivalent Mg(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), four equivalent Mg(2), and one Zn(1) atom to form OMg5Zn octahedra that share corners with six equivalent O(1)Mg5Zn octahedra, edges with four equivalent O(1)Mg5Zn octahedra, and edges with eight equivalent O(2)Mg4Zn2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to two equivalent Mg(1), two equivalent Mg(2), and two equivalent Zn(1) atoms to form OMg4Zn2 octahedra that share corners with six equivalent O(2)Mg4Zn2 octahedra, edges with four equivalent O(2)Mg4Zn2 octahedra, and edges with eight equivalent O(1)Mg5Zn octahedra. The corner-sharing octahedra are not tilted.
Mg3ZnO4 is Caswellsilverite-like structured and crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MgO6 octahedra that share corners with six equivalent Zn(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Zn(1)O6 octahedra, and edges with eight equivalent Mg(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. Both Mg(1)-O(1) bond lengths are 2.11 Å. All Mg(1)-O(2) bond lengths are 2.11 Å. In the second Mg site, Mg(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MgO6 octahedra that share corners with six equivalent Mg(2)O6 octahedra, edges with four equivalent Mg(1)O6 octahedra, edges with four equivalent Mg(2)O6 octahedra, and edges with four equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. Both Mg(2)-O(2) bond lengths are 2.14 Å. All Mg(2)-O(1) bond lengths are 2.14 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 Mg(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Zn(1)O6 octahedra, and edges with eight equivalent Mg(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. Both Zn(1)-O(1) bond lengths are 2.17 Å. All Zn(1)-O(2) bond lengths are 2.16 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), four equivalent Mg(2), and one Zn(1) atom to form OMg5Zn octahedra that share corners with six equivalent O(1)Mg5Zn octahedra, edges with four equivalent O(1)Mg5Zn octahedra, and edges with eight equivalent O(2)Mg4Zn2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to two equivalent Mg(1), two equivalent Mg(2), and two equivalent Zn(1) atoms to form OMg4Zn2 octahedra that share corners with six equivalent O(2)Mg4Zn2 octahedra, edges with four equivalent O(2)Mg4Zn2 octahedra, and edges with eight equivalent O(1)Mg5Zn octahedra. The corner-sharing octahedra are not tilted.