Materials Data on YMg2 by Materials Project

Abstract

Mg2Y is beta-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to nine Mg and three equivalent Y atoms to form distorted MgY3Mg9 cuboctahedra that share corners with six equivalent YY4Mg8 cuboctahedra, corners with twelve MgY3Mg9 cuboctahedra, edges with seven equivalent YY4Mg8 cuboctahedra, edges with eleven MgY3Mg9 cuboctahedra, faces with seven equivalent YY4Mg8 cuboctahedra, and faces with thirteen MgY3Mg9 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.25–3.49 Å. There are one shorter (3.26 Å) and two longer (3.41 Å) Mg–Y bond lengths. In the second Mg site, Mg is bonded to seven Mg and five equivalent Y atoms to form distorted MgY5Mg7 cuboctahedra that share corners with six equivalent YY4Mg8 cuboctahedra, corners with twelve MgY3Mg9 cuboctahedra, edges with five equivalent YY4Mg8 cuboctahedra, edges with thirteen MgY3Mg9 cuboctahedra, faces with eight equivalent YY4Mg8 cuboctahedra, and faces with twelve MgY3Mg9 cuboctahedra. There are two shorter (3.31 Å) and one longer (3.47 Å) Mg–Mg bond lengths. There are a spread of Mg–Y bond distances ranging from 3.34–3.49 Å. Y is bonded to eight Mg and four equivalent Y atoms to form YY4Mg8 cuboctahedra that share corners with six equivalent YY4Mg8 cuboctahedra, corners with twelve MgY3Mg9 cuboctahedra, edges with six equivalent YY4Mg8 cuboctahedra, edges with twelve MgY3Mg9 cuboctahedra, faces with five equivalent YY4Mg8 cuboctahedra, and faces with fifteen MgY3Mg9 cuboctahedra. There are two shorter (3.31 Å) and two longer (3.42 Å) Y–Y bond lengths.