Materials Data on YMg2 by Materials Project

Abstract

Mg2Y is beta-derived structured and 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 ten Mg and two equivalent Y atoms to form distorted MgY2Mg10 cuboctahedra that share corners with six equivalent YY6Mg6 cuboctahedra, corners with twelve MgY2Mg10 cuboctahedra, edges with seven equivalent MgY4Mg8 cuboctahedra, edges with eleven equivalent YY6Mg6 cuboctahedra, faces with four equivalent YY6Mg6 cuboctahedra, and faces with sixteen MgY2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.21–3.49 Å. Both Mg–Y bond lengths are 3.37 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Y atoms to form distorted MgY4Mg8 cuboctahedra that share corners with six equivalent YY6Mg6 cuboctahedra, corners with twelve MgY2Mg10 cuboctahedra, edges with three equivalent YY6Mg6 cuboctahedra, edges with fifteen MgY2Mg10 cuboctahedra, faces with eight equivalent YY6Mg6 cuboctahedra, and faces with twelve MgY2Mg10 cuboctahedra. Both Mg–Mg bond lengths are 3.49 Å. There are two shorter (3.36 Å) and two longer (3.39 Å) Mg–Y bond lengths. Y is bonded to six Mg and six equivalent Y atoms to form YY6Mg6 cuboctahedra that share corners with six equivalent YY6Mg6 cuboctahedra, corners with twelve MgY2Mg10 cuboctahedra, edges with four equivalent YY6Mg6 cuboctahedra, edges with fourteen MgY2Mg10 cuboctahedra, faces with eight equivalent YY6Mg6 cuboctahedra, and faces with twelve MgY2Mg10 cuboctahedra. There are four shorter (3.37 Å) and two longer (3.49 Å) Y–Y bond lengths.