Materials Data on Mg5Zn by Materials Project

Abstract

Mg5Zn crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to three equivalent Mg and three equivalent Zn atoms to form a mixture of distorted edge, face, and corner-sharing MgMg3Zn3 cuboctahedra. All Mg–Mg bond lengths are 3.26 Å. All Mg–Zn bond lengths are 2.92 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg3Zn3 cuboctahedra, edges with eighteen MgMg3Zn3 cuboctahedra, and faces with thirteen MgMg12 cuboctahedra. There are six shorter (3.11 Å) and three longer (3.21 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg3Zn3 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg3Zn3 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. Zn is bonded in a 12-coordinate geometry to six equivalent Mg atoms.