Materials Data on YMg by Materials Project

Abstract

MgY crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Mg and six equivalent Y atoms to form MgY6Mg6 cuboctahedra that share corners with twelve MgY6Mg6 cuboctahedra, edges with twelve MgY6Mg6 cuboctahedra, edges with twelve equivalent YY6Mg6 cuboctahedra, faces with six equivalent MgY6Mg6 cuboctahedra, and faces with twelve equivalent YY6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.47 Å. All Mg–Y bond lengths are 3.42 Å. In the second Mg site, Mg is bonded to six equivalent Mg and six Y atoms to form MgY6Mg6 cuboctahedra that share corners with five equivalent YY10Mg6 cuboctahedra, corners with twelve MgY6Mg6 cuboctahedra, edges with ten YY6Mg6 cuboctahedra, edges with twelve MgY6Mg6 cuboctahedra, faces with six equivalent MgY6Mg6 cuboctahedra, and faces with fifteen YY6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.47 Å. All Mg–Y bond lengths are 3.42 Å. In the third Mg site, Mg is bonded to six equivalent Mg and six Y atoms to form MgY6Mg6 cuboctahedra that share corners with five equivalent YY10Mg6 cuboctahedra, corners with twelve MgY6Mg6 cuboctahedra, edges with ten YY6Mg6 cuboctahedra, edges with twelve MgY6Mg6 cuboctahedra, faces with six equivalent MgY6Mg6 cuboctahedra, and faces with fifteen YY6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.47 Å. All Mg–Y bond lengths are 3.42 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded to six Mg and six equivalent Y atoms to form YY6Mg6 cuboctahedra that share corners with twelve YY6Mg6 cuboctahedra, edges with twelve MgY6Mg6 cuboctahedra, edges with twelve YY6Mg6 cuboctahedra, faces with six equivalent YY6Mg6 cuboctahedra, and faces with twelve MgY6Mg6 cuboctahedra. All Y–Y bond lengths are 3.47 Å. In the second Y site, Y is bonded to six Mg and ten equivalent Y atoms to form YY10Mg6 cuboctahedra that share corners with ten MgY6Mg6 cuboctahedra, corners with twelve YY6Mg6 cuboctahedra, edges with eight MgY6Mg6 cuboctahedra, edges with sixteen YY6Mg6 cuboctahedra, faces with sixteen equivalent YY10Mg6 cuboctahedra, and faces with eighteen MgY6Mg6 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.47–6.93 Å.