Materials Data on YMg5 by Materials Project

Abstract

Mg5Y crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and two equivalent Y atoms. All Mg–Mg bond lengths are 3.18 Å. Both Mg–Y bond lengths are 3.31 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 nine equivalent MgY3Mg9 cuboctahedra, corners with nine equivalent YMg12 cuboctahedra, edges with six equivalent MgY3Mg9 cuboctahedra, faces with three equivalent YMg12 cuboctahedra, and faces with five equivalent MgY3Mg9 cuboctahedra. All Mg–Mg bond lengths are 3.29 Å. All Mg–Y bond lengths are 3.29 Å. Y is bonded to twelve Mg atoms to form YMg12 cuboctahedra that share corners with eighteen equivalent MgY3Mg9 cuboctahedra, edges with six equivalent YMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with six equivalent MgY3Mg9 cuboctahedra.