Materials Data on MgZn2 by Materials Project

Abstract

MgZn2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Zn atoms to form distorted MgMg3Zn9 cuboctahedra that share corners with six equivalent MgMg3Zn9 cuboctahedra, corners with six equivalent ZnMg5Zn7 cuboctahedra, edges with four equivalent MgMg3Zn9 cuboctahedra, edges with five equivalent ZnMg5Zn7 cuboctahedra, faces with six equivalent MgMg3Zn9 cuboctahedra, and faces with eight equivalent ZnMg5Zn7 cuboctahedra. There are one shorter (2.91 Å) and two longer (2.95 Å) Mg–Mg bond lengths. There are a spread of Mg–Zn bond distances ranging from 2.84–2.95 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to five equivalent Mg and seven Zn atoms to form distorted ZnMg5Zn7 cuboctahedra that share corners with six equivalent MgMg3Zn9 cuboctahedra, corners with six equivalent ZnMg5Zn7 cuboctahedra, edges with five equivalent MgMg3Zn9 cuboctahedra, edges with six equivalent ZnMg5Zn7 cuboctahedra, faces with five equivalent ZnMg5Zn7 cuboctahedra, and faces with eight equivalent MgMg3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.76–2.95 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to four equivalent Mg and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.75–3.06 Å.