Materials Data on Y3Mg by Materials Project

Abstract

MgY3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to ten Y atoms. There are a spread of Mg–Y bond distances ranging from 3.45–3.57 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded to two equivalent Mg and ten Y atoms to form a mixture of edge, face, and corner-sharing YY10Mg2 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.47–3.56 Å. In the second Y site, Y is bonded to four equivalent Mg and eight Y atoms to form a mixture of edge, face, and corner-sharing YY8Mg4 cuboctahedra. There are two shorter (3.50 Å) and two longer (3.56 Å) Y–Y bond lengths. In the third Y site, Y is bonded to four equivalent Mg and eight Y atoms to form YY8Mg4 cuboctahedra that share corners with ten equivalent YY8Mg4 cuboctahedra, edges with fourteen YY10Mg2 cuboctahedra, and faces with sixteen YY10Mg2 cuboctahedra. Both Y–Y bond lengths are 3.56 Å.