Materials Data on Y3Mg by Materials Project

Abstract

MgY3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mg is bonded to six equivalent Y atoms to form distorted MgY6 cuboctahedra that share corners with twenty-four YY12 cuboctahedra, edges with six equivalent MgY6 cuboctahedra, edges with twelve equivalent YY9Mg3 cuboctahedra, and faces with two equivalent YY12 cuboctahedra. All Mg–Y bond lengths are 3.51 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded to twelve Y atoms to form YY12 cuboctahedra that share corners with six equivalent YY12 cuboctahedra, corners with twelve equivalent MgY6 cuboctahedra, edges with eighteen YY12 cuboctahedra, faces with two equivalent MgY6 cuboctahedra, and faces with eighteen YY12 cuboctahedra. There are six shorter (3.53 Å) and six longer (3.54 Å) Y–Y bond lengths. In the second Y site, Y is bonded to three equivalent Mg and nine Y atoms to form YY9Mg3 cuboctahedra that share corners with six equivalent MgY6 cuboctahedra, corners with eighteen equivalent YY9Mg3 cuboctahedra, edges with six equivalent MgY6 cuboctahedra, edges with twelve YY12 cuboctahedra, and faces with fourteen YY12 cuboctahedra. All Y–Y bond lengths are 3.54 Å.