Materials Data on MgZn2 by Materials Project

Abstract

MgZn2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Zn atoms to form MgMg3Zn9 cuboctahedra that share corners with nine equivalent MgMg3Zn9 cuboctahedra, corners with nine equivalent ZnMg6Zn6 cuboctahedra, edges with six equivalent MgMg3Zn9 cuboctahedra, edges with twelve equivalent ZnMg4Zn8 cuboctahedra, faces with five equivalent MgMg3Zn9 cuboctahedra, and faces with fifteen ZnMg4Zn8 cuboctahedra. All Mg–Mg bond lengths are 2.87 Å. There are three shorter (2.87 Å) and six longer (2.93 Å) Mg–Zn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Mg and eight Zn atoms to form distorted ZnMg4Zn8 cuboctahedra that share corners with eighteen equivalent ZnMg4Zn8 cuboctahedra, edges with eight equivalent MgMg3Zn9 cuboctahedra, edges with ten ZnMg4Zn8 cuboctahedra, faces with eight equivalent MgMg3Zn9 cuboctahedra, and faces with twelve ZnMg4Zn8 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.75–2.93 Å. In the second Zn site, Zn is bonded to six equivalent Mg and six equivalent Zn atoms to form ZnMg6Zn6 cuboctahedra that share corners with eighteen equivalent MgMg3Zn9 cuboctahedra, edges with eighteen ZnMg4Zn8 cuboctahedra, faces with six equivalent MgMg3Zn9 cuboctahedra, and faces with fourteen ZnMg4Zn8 cuboctahedra.