Materials Data on YMg3 by Materials Project

Abstract

YMg3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent Y atoms to form distorted MgY4Mg8 cuboctahedra that share corners with four equivalent YMg12 cuboctahedra, corners with fourteen MgY4Mg8 cuboctahedra, edges with six equivalent YMg12 cuboctahedra, edges with twelve MgY4Mg8 cuboctahedra, faces with four equivalent YMg12 cuboctahedra, and faces with sixteen MgY4Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.20–3.44 Å. There are two shorter (3.26 Å) and two longer (3.35 Å) Mg–Y bond lengths. In the second Mg site, Mg is bonded to eight equivalent Mg and four equivalent Y atoms to form distorted MgY4Mg8 cuboctahedra that share corners with four equivalent YMg12 cuboctahedra, corners with fourteen MgY4Mg8 cuboctahedra, edges with six equivalent YMg12 cuboctahedra, edges with twelve equivalent MgY4Mg8 cuboctahedra, faces with four equivalent YMg12 cuboctahedra, and faces with sixteen MgY4Mg8 cuboctahedra. There are two shorter (3.26 Å) and two longer (3.35 Å) Mg–Y bond lengths. Y is bonded to twelve Mg atoms to form YMg12 cuboctahedra that share corners with six equivalent YMg12 cuboctahedra, corners with twelve MgY4Mg8 cuboctahedra, edges with eighteen MgY4Mg8 cuboctahedra, faces with eight equivalent YMg12 cuboctahedra, and faces with twelve MgY4Mg8 cuboctahedra.