Materials Data on Mg3Zn by Materials Project

Abstract

Mg3Zn1 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.15 Å. In the second Mg site, Mg is bonded to three equivalent Mg and three equivalent Zn atoms to form distorted MgMg3Zn3 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with twelve MgMg12 cuboctahedra, and faces with two equivalent MgMg3Zn3 cuboctahedra. All Mg–Zn bond lengths are 2.86 Å. Zn is bonded in a 12-coordinate geometry to six equivalent Mg atoms.