Materials Data on YMg5 by Materials Project

Abstract

Mg5Y crystallizes in the trigonal R32 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 MgY2Mg10 cuboctahedra that share corners with eighteen equivalent MgY2Mg10 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, edges with fourteen MgY2Mg10 cuboctahedra, faces with four equivalent YMg12 cuboctahedra, and faces with sixteen MgY2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.23–3.34 Å. Both Mg–Y bond lengths are 3.33 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Y atoms to form MgY3Mg9 cuboctahedra that share corners with six equivalent YMg12 cuboctahedra, corners with twelve equivalent MgY3Mg9 cuboctahedra, edges with eighteen MgY2Mg10 cuboctahedra, faces with four equivalent YMg12 cuboctahedra, and faces with sixteen MgY2Mg10 cuboctahedra. All Mg–Mg bond lengths are 3.24 Å. All Mg–Y bond lengths are 3.24 Å. Y is bonded to twelve Mg atoms to form YMg12 cuboctahedra that share corners with six equivalent YMg12 cuboctahedra, corners with twelve equivalent MgY3Mg9 cuboctahedra, edges with six equivalent YMg12 cuboctahedra, edges with twelve equivalent MgY2Mg10 cuboctahedra, and faces with twenty MgY2Mg10 cuboctahedra.