Materials Data on Y3Mg by Materials Project

Abstract

MgY3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Y atoms to form MgY12 cuboctahedra that share corners with four equivalent MgY12 cuboctahedra, corners with eight equivalent YY8Mg4 cuboctahedra, edges with eight equivalent MgY12 cuboctahedra, edges with sixteen equivalent YY8Mg4 cuboctahedra, faces with four equivalent MgY12 cuboctahedra, and faces with fourteen YY8Mg4 cuboctahedra. There are eight shorter (3.48 Å) and four longer (3.50 Å) Mg–Y bond lengths. There are two inequivalent Y sites. In the first Y site, Y is bonded to four equivalent Mg and eight equivalent Y atoms to form YY8Mg4 cuboctahedra that share corners with four equivalent YY8Mg4 cuboctahedra, corners with eight equivalent MgY12 cuboctahedra, edges with twenty-four YY8Mg4 cuboctahedra, faces with six equivalent MgY12 cuboctahedra, and faces with twelve YY8Mg4 cuboctahedra. All Y–Y bond lengths are 3.48 Å. In the second Y site, Y is bonded to four equivalent Mg and eight Y atoms to form YY8Mg4 cuboctahedra that share corners with twelve equivalent YY8Mg4 cuboctahedra, edges with eight equivalent MgY12 cuboctahedra, edges with sixteen YY8Mg4 cuboctahedra, faces with four equivalent MgY12 cuboctahedra, and faces with fourteen YY8Mg4 cuboctahedra. All Y–Y bond lengths are 3.50 Å.