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 two equivalent Mg and ten Zn atoms to form distorted MgMg2Zn10 cuboctahedra that share corners with six equivalent MgMg2Zn10 cuboctahedra, corners with twelve ZnMg6Zn6 cuboctahedra, edges with eight equivalent MgMg2Zn10 cuboctahedra, edges with ten ZnMg6Zn6 cuboctahedra, faces with six equivalent MgMg2Zn10 cuboctahedra, and faces with fourteen ZnMg6Zn6 cuboctahedra. Both Mg–Mg bond lengths are 2.98 Å. There are a spread of Mg–Zn bond distances ranging from 2.84–2.89 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six equivalent Mg and six Zn atoms to form distorted ZnMg6Zn6 cuboctahedra that share corners with six equivalent MgMg2Zn10 cuboctahedra, corners with twelve ZnMg6Zn6 cuboctahedra, edges with seven equivalent MgMg2Zn10 cuboctahedra, edges with eleven equivalent ZnMg4Zn8 cuboctahedra, faces with six equivalent MgMg2Zn10 cuboctahedra, and faces with fourteen ZnMg6Zn6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.83–2.98 Å. In the second Zn site, Zn is bonded to four equivalent Mg and eight Zn atoms to form distorted ZnMg4Zn8 cuboctahedra that share corners with six equivalent MgMg2Zn10 cuboctahedra, corners with twelve ZnMg6Zn6 cuboctahedra, edges with three equivalent MgMg2Zn10 cuboctahedra, edges with fifteen ZnMg6Zn6 cuboctahedra, faces with eight equivalent MgMg2Zn10 cuboctahedra, and faces with twelve ZnMg6Zn6 cuboctahedra. There are four shorter (2.90 Å) and two longer (2.98 Å) Zn–Zn bond lengths.