Materials Data on Y2Mg by Materials Project

Abstract

MgY2 is beta-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten Y atoms to form distorted MgY10Mg2 cuboctahedra that share corners with six equivalent MgY10Mg2 cuboctahedra, corners with twelve YY7Mg5 cuboctahedra, edges with eight equivalent YY7Mg5 cuboctahedra, edges with ten equivalent MgY10Mg2 cuboctahedra, faces with four equivalent MgY10Mg2 cuboctahedra, and faces with sixteen YY7Mg5 cuboctahedra. Both Mg–Mg bond lengths are 3.49 Å. There are a spread of Mg–Y bond distances ranging from 3.39–3.55 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded to five equivalent Mg and seven Y atoms to form YY7Mg5 cuboctahedra that share corners with six equivalent MgY10Mg2 cuboctahedra, corners with twelve equivalent YY7Mg5 cuboctahedra, edges with four equivalent MgY10Mg2 cuboctahedra, edges with fourteen YY7Mg5 cuboctahedra, faces with eight equivalent MgY10Mg2 cuboctahedra, and faces with twelve YY7Mg5 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.43–3.57 Å. In the second Y site, Y is bonded to five equivalent Mg and seven Y atoms to form YY7Mg5 cuboctahedra that share corners with six equivalent MgY10Mg2 cuboctahedra, corners with twelve YY7Mg5 cuboctahedra, edges with four equivalent MgY10Mg2 cuboctahedra, edges with fourteen YY7Mg5 cuboctahedra, faces with eight equivalent MgY10Mg2 cuboctahedra, and faces with twelve YY7Mg5 cuboctahedra. Both Y–Y bond lengths are 3.43 Å. In the third Y site, Y is bonded to five equivalent Mg and seven Y atoms to form YY7Mg5 cuboctahedra that share corners with six equivalent MgY10Mg2 cuboctahedra, corners with twelve YY7Mg5 cuboctahedra, edges with four equivalent MgY10Mg2 cuboctahedra, edges with fourteen YY7Mg5 cuboctahedra, faces with eight equivalent MgY10Mg2 cuboctahedra, and faces with twelve YY7Mg5 cuboctahedra.