Materials Data on Y5Mg by Materials Project

Abstract

MgY5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to twelve Y atoms to form MgY12 cuboctahedra that share corners with eighteen equivalent YY9Mg3 cuboctahedra, edges with six equivalent MgY12 cuboctahedra, edges with twelve equivalent YY10Mg2 cuboctahedra, faces with two equivalent MgY12 cuboctahedra, and faces with eighteen YY10Mg2 cuboctahedra. There are six shorter (3.44 Å) and six longer (3.58 Å) Mg–Y bond lengths. There are two inequivalent Y sites. In the first Y site, Y is bonded to two equivalent Mg and ten Y atoms to form YY10Mg2 cuboctahedra that share corners with eighteen equivalent YY10Mg2 cuboctahedra, edges with four equivalent MgY12 cuboctahedra, edges with fourteen YY10Mg2 cuboctahedra, faces with four equivalent MgY12 cuboctahedra, and faces with sixteen YY10Mg2 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.48–3.64 Å. In the second Y site, Y is bonded to three equivalent Mg and nine Y atoms to form YY9Mg3 cuboctahedra that share corners with nine equivalent MgY12 cuboctahedra, corners with nine equivalent YY9Mg3 cuboctahedra, edges with eighteen YY10Mg2 cuboctahedra, faces with three equivalent MgY12 cuboctahedra, and faces with seventeen YY10Mg2 cuboctahedra. All Y–Y bond lengths are 3.58 Å.