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 four equivalent Mg and eight Zn atoms to form distorted MgMg4Zn8 cuboctahedra that share corners with six equivalent MgMg4Zn8 cuboctahedra, corners with twelve ZnMg6Zn6 cuboctahedra, edges with eighteen ZnMg6Zn6 cuboctahedra, faces with ten equivalent MgMg4Zn8 cuboctahedra, and faces with ten ZnMg6Zn6 cuboctahedra. All Mg–Mg bond lengths are 2.95 Å. There are six shorter (2.87 Å) and two longer (3.03 Å) Mg–Zn bond lengths. 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 MgMg4Zn8 cuboctahedra, corners with twelve ZnMg6Zn6 cuboctahedra, edges with seven equivalent MgMg4Zn8 cuboctahedra, edges with eleven ZnMg6Zn6 cuboctahedra, faces with six equivalent MgMg4Zn8 cuboctahedra, and faces with fourteen ZnMg6Zn6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.73–2.95 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 MgMg4Zn8 cuboctahedra, corners with twelve ZnMg6Zn6 cuboctahedra, edges with seven ZnMg6Zn6 cuboctahedra, edges with eleven equivalent MgMg4Zn8 cuboctahedra, faces with four equivalent MgMg4Zn8 cuboctahedra, and faces with sixteen ZnMg6Zn6 cuboctahedra. There are four shorter (2.83 Å) and two longer (2.95 Å) Zn–Zn bond lengths.