KMg6Zr crystallizes in the hexagonal P-6m2 space group. K(1) is bonded to six equivalent Mg(1) and six equivalent Mg(2) atoms to form KMg12 cuboctahedra that share corners with six equivalent K(1)Mg12 cuboctahedra, faces with two equivalent K(1)Mg12 cuboctahedra, and faces with six equivalent Zr(1)Mg12 cuboctahedra. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 10-coordinate geometry to two equivalent K(1), two equivalent Mg(1), four equivalent Mg(2), and two equivalent Zr(1) atoms. In the second Mg site, Mg(2) is bonded in a 10-coordinate geometry to two equivalent K(1), two equivalent Mg(2), four equivalent Mg(1), and two equivalent Zr(1) atoms. Zr(1) is bonded to six equivalent Mg(1) and six equivalent Mg(2) atoms to form ZrMg12 cuboctahedra that share corners with six equivalent Zr(1)Mg12 cuboctahedra, faces with two equivalent Zr(1)Mg12 cuboctahedra, and faces with six equivalent K(1)Mg12 cuboctahedra.
KMg6Zr crystallizes in the hexagonal P-6m2 space group. K(1) is bonded to six equivalent Mg(1) and six equivalent Mg(2) atoms to form KMg12 cuboctahedra that share corners with six equivalent K(1)Mg12 cuboctahedra, faces with two equivalent K(1)Mg12 cuboctahedra, and faces with six equivalent Zr(1)Mg12 cuboctahedra. All K(1)-Mg(1) bond lengths are 3.31 Å. All K(1)-Mg(2) bond lengths are 3.33 Å. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 10-coordinate geometry to two equivalent K(1), two equivalent Mg(1), four equivalent Mg(2), and two equivalent Zr(1) atoms. Both Mg(1)-Mg(1) bond lengths are 3.12 Å. All Mg(1)-Mg(2) bond lengths are 3.24 Å. Both Mg(1)-Zr(1) bond lengths are 3.33 Å. In the second Mg site, Mg(2) is bonded in a 10-coordinate geometry to two equivalent K(1), two equivalent Mg(2), four equivalent Mg(1), and two equivalent Zr(1) atoms. Both Mg(2)-Mg(2) bond lengths are 3.12 Å. Both Mg(2)-Zr(1) bond lengths are 3.17 Å. Zr(1) is bonded to six equivalent Mg(1) and six equivalent Mg(2) atoms to form ZrMg12 cuboctahedra that share corners with six equivalent Zr(1)Mg12 cuboctahedra, faces with two equivalent Zr(1)Mg12 cuboctahedra, and faces with six equivalent K(1)Mg12 cuboctahedra.