Mg6CuZnO8 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent Zn(1)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent Mg(2)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. In the second Mg site, Mg(2) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent Cu(1)O6 octahedra, corners with four equivalent Mg(2)O6 octahedra, edges with four equivalent Mg(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. In the third Mg site, Mg(3) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MgO6 octahedra that share corners with six equivalent Mg(3)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, edges with two equivalent Zn(1)O6 octahedra, and edges with four equivalent Mg(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. Cu(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form CuO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra, corners with four equivalent Cu(1)O6 octahedra, edges with four equivalent Zn(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. Zn(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form ZnO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent Zn(1)O6 octahedra, edges with four equivalent Cu(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), four equivalent Mg(3), and one Zn(1) atom to form OMg5Zn octahedra that share corners with six equivalent O(1)Mg5Zn octahedra, edges with four equivalent O(3)Mg2Zn2Cu2 octahedra, edges with four equivalent O(2)Mg5Cu octahedra, and edges with four equivalent O(4)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second O site, O(2) is bonded to one Mg(2), four equivalent Mg(3), and one Cu(1) atom to form OMg5Cu octahedra that share corners with six equivalent O(2)Mg5Cu octahedra, edges with four equivalent O(3)Mg2Zn2Cu2 octahedra, edges with four equivalent O(1)Mg5Zn octahedra, and edges with four equivalent O(4)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third O site, O(3) is bonded to two equivalent Mg(3), two equivalent Cu(1), and two equivalent Zn(1) atoms to form OMg2Zn2Cu2 octahedra that share corners with two equivalent O(4)Mg6 octahedra, corners with four equivalent O(3)Mg2Zn2Cu2 octahedra, edges with four equivalent O(3)Mg2Zn2Cu2 octahedra, edges with four equivalent O(2)Mg5Cu octahedra, and edges with four equivalent O(1)Mg5Zn octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to two equivalent Mg(1), two equivalent Mg(2), and two equivalent Mg(3) atoms to form OMg6 octahedra that share corners with two equivalent O(3)Mg2Zn2Cu2 octahedra, corners with four equivalent O(4)Mg6 octahedra, edges with four equivalent O(2)Mg5Cu octahedra, edges with four equivalent O(1)Mg5Zn octahedra, and edges with four equivalent O(4)Mg6 octahedra. The corner-sharing octahedra are not tilted.
Mg6CuZnO8 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent Zn(1)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent Mg(2)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. Both Mg(1)-O(1) bond lengths are 2.11 Å. All Mg(1)-O(4) bond lengths are 2.13 Å. In the second Mg site, Mg(2) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent Cu(1)O6 octahedra, corners with four equivalent Mg(2)O6 octahedra, edges with four equivalent Mg(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. Both Mg(2)-O(2) bond lengths are 2.11 Å. All Mg(2)-O(4) bond lengths are 2.13 Å. In the third Mg site, Mg(3) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MgO6 octahedra that share corners with six equivalent Mg(3)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, edges with two equivalent Zn(1)O6 octahedra, and edges with four equivalent Mg(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. The Mg(3)-O(3) bond length is 2.11 Å. The Mg(3)-O(4) bond length is 2.15 Å. Both Mg(3)-O(1) bond lengths are 2.13 Å. Both Mg(3)-O(2) bond lengths are 2.13 Å. Cu(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form CuO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra, corners with four equivalent Cu(1)O6 octahedra, edges with four equivalent Zn(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. Both Cu(1)-O(2) bond lengths are 2.15 Å. All Cu(1)-O(3) bond lengths are 2.13 Å. Zn(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form ZnO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent Zn(1)O6 octahedra, edges with four equivalent Cu(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. Both Zn(1)-O(1) bond lengths are 2.15 Å. All Zn(1)-O(3) bond lengths are 2.13 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), four equivalent Mg(3), and one Zn(1) atom to form OMg5Zn octahedra that share corners with six equivalent O(1)Mg5Zn octahedra, edges with four equivalent O(3)Mg2Zn2Cu2 octahedra, edges with four equivalent O(2)Mg5Cu octahedra, and edges with four equivalent O(4)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second O site, O(2) is bonded to one Mg(2), four equivalent Mg(3), and one Cu(1) atom to form OMg5Cu octahedra that share corners with six equivalent O(2)Mg5Cu octahedra, edges with four equivalent O(3)Mg2Zn2Cu2 octahedra, edges with four equivalent O(1)Mg5Zn octahedra, and edges with four equivalent O(4)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third O site, O(3) is bonded to two equivalent Mg(3), two equivalent Cu(1), and two equivalent Zn(1) atoms to form OMg2Zn2Cu2 octahedra that share corners with two equivalent O(4)Mg6 octahedra, corners with four equivalent O(3)Mg2Zn2Cu2 octahedra, edges with four equivalent O(3)Mg2Zn2Cu2 octahedra, edges with four equivalent O(2)Mg5Cu octahedra, and edges with four equivalent O(1)Mg5Zn octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to two equivalent Mg(1), two equivalent Mg(2), and two equivalent Mg(3) atoms to form OMg6 octahedra that share corners with two equivalent O(3)Mg2Zn2Cu2 octahedra, corners with four equivalent O(4)Mg6 octahedra, edges with four equivalent O(2)Mg5Cu octahedra, edges with four equivalent O(1)Mg5Zn octahedra, and edges with four equivalent O(4)Mg6 octahedra. The corner-sharing octahedra are not tilted.