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 four equivalent Mg and eight Zn atoms to form distorted MgMg4Zn8 cuboctahedra that share corners with six equivalent MgMg4Zn8 cuboctahedra, corners with twelve ZnMg3Zn9 cuboctahedra, edges with six equivalent MgMg4Zn8 cuboctahedra, edges with twelve ZnMg3Zn9 cuboctahedra, faces with five equivalent MgMg4Zn8 cuboctahedra, and faces with fifteen ZnMg3Zn9 cuboctahedra. There are two shorter (2.94 Å) and two longer (3.07 Å) Mg–Mg bond lengths. There are a spread of Mg–Zn bond distances ranging from 2.79–2.95 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to three equivalent Mg and nine Zn atoms to form distorted ZnMg3Zn9 cuboctahedra that share corners with six equivalent MgMg4Zn8 cuboctahedra, corners with twelve ZnMg3Zn9 cuboctahedra, edges with seven equivalent MgMg4Zn8 cuboctahedra, edges with eleven ZnMg3Zn9 cuboctahedra, faces with seven equivalent MgMg4Zn8 cuboctahedra, and faces with thirteen ZnMg3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.76–3.02 Å. In the second Zn site, Zn is bonded to five equivalent Mg and seven Zn atoms to form distorted ZnMg5Zn7 cuboctahedra that share corners with six equivalent MgMg4Zn8 cuboctahedra, corners with twelve ZnMg3Zn9 cuboctahedra, edges with five equivalent MgMg4Zn8 cuboctahedra, edges with thirteen ZnMg3Zn9 cuboctahedra, faces with eight equivalent MgMg4Zn8 cuboctahedra, and faces with twelve ZnMg3Zn9 cuboctahedra. There are two shorter (2.94 Å) and one longer (3.04 Å) Zn–Zn bond lengths.