Materials Data on YMg2 by Materials Project

Abstract

Mg2Y crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six Mg and six equivalent Y atoms to form MgY6Mg6 cuboctahedra that share corners with six equivalent YY2Mg10 cuboctahedra, corners with twelve MgY6Mg6 cuboctahedra, edges with seven equivalent YY2Mg10 cuboctahedra, edges with eleven equivalent MgY4Mg8 cuboctahedra, faces with six equivalent YY2Mg10 cuboctahedra, and faces with fourteen MgY6Mg6 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.27–3.39 Å. There are two shorter (3.31 Å) and four longer (3.32 Å) Mg–Y bond lengths. In the second Mg site, Mg is bonded to eight Mg and four equivalent Y atoms to form MgY4Mg8 cuboctahedra that share corners with six equivalent YY2Mg10 cuboctahedra, corners with twelve MgY6Mg6 cuboctahedra, edges with three equivalent YY2Mg10 cuboctahedra, edges with fifteen MgY6Mg6 cuboctahedra, faces with eight equivalent YY2Mg10 cuboctahedra, and faces with twelve MgY6Mg6 cuboctahedra. There are two shorter (3.35 Å) and four longer (3.36 Å) Mg–Mg bond lengths. There are two shorter (3.36 Å) and two longer (3.40 Å) Mg–Y bond lengths. Y is bonded to ten Mg and two equivalent Y atoms to form YY2Mg10 cuboctahedra that share corners with six equivalent YY2Mg10 cuboctahedra, corners with twelve MgY6Mg6 cuboctahedra, edges with eight equivalent YY2Mg10 cuboctahedra, edges with ten MgY6Mg6 cuboctahedra, faces with six equivalent YY2Mg10 cuboctahedra, and faces with fourteen MgY6Mg6 cuboctahedra. Both Y–Y bond lengths are 3.35 Å.