Materials Data on MgZn2 by Materials Project

Abstract

MgZn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six Zn atoms to form distorted MgMg6Zn6 cuboctahedra that share corners with six equivalent MgMg6Zn6 cuboctahedra, corners with twelve ZnMg4Zn8 cuboctahedra, edges with four equivalent MgMg6Zn6 cuboctahedra, edges with fourteen ZnMg4Zn8 cuboctahedra, faces with eight equivalent MgMg6Zn6 cuboctahedra, and faces with twelve ZnMg4Zn8 cuboctahedra. All Mg–Mg bond lengths are 2.97 Å. There are a spread of Mg–Zn bond distances ranging from 2.86–3.00 Å. 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 six equivalent MgMg6Zn6 cuboctahedra, corners with twelve ZnMg4Zn8 cuboctahedra, edges with three equivalent MgMg6Zn6 cuboctahedra, edges with fifteen ZnMg4Zn8 cuboctahedra, faces with eight equivalent MgMg6Zn6 cuboctahedra, and faces with twelve ZnMg4Zn8 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.75–2.97 Å. In the second Zn site, Zn is bonded to two equivalent Mg and ten Zn atoms to form distorted ZnMg2Zn10 cuboctahedra that share corners with six equivalent MgMg6Zn6 cuboctahedra, corners with twelve ZnMg4Zn8 cuboctahedra, edges with seven equivalent ZnMg4Zn8 cuboctahedra, edges with eleven equivalent MgMg6Zn6 cuboctahedra, faces with four equivalent MgMg6Zn6 cuboctahedra, and faces with sixteen ZnMg4Zn8 cuboctahedra. There are two shorter (2.77 Å) and two longer (2.97 Å) Zn–Zn bond lengths.