Materials Data on YMg by Materials Project

Abstract

MgY is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to nine Mg and three equivalent Y atoms to form MgY3Mg9 cuboctahedra that share corners with six equivalent YY12 cuboctahedra, corners with twelve equivalent MgY3Mg9 cuboctahedra, edges with six equivalent YY9Mg3 cuboctahedra, edges with twelve MgY3Mg9 cuboctahedra, faces with seven YY12 cuboctahedra, and faces with thirteen MgY3Mg9 cuboctahedra. There are three shorter (3.25 Å) and six longer (3.45 Å) Mg–Mg bond lengths. All Mg–Y bond lengths are 3.42 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve equivalent YY9Mg3 cuboctahedra, edges with eighteen MgY3Mg9 cuboctahedra, faces with two equivalent YY9Mg3 cuboctahedra, and faces with eighteen MgY3Mg9 cuboctahedra. All Mg–Mg bond lengths are 3.45 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 MgY3Mg9 cuboctahedra, edges with eighteen YY12 cuboctahedra, faces with two equivalent MgY3Mg9 cuboctahedra, and faces with eighteen YY12 cuboctahedra. There are six shorter (3.45 Å) and six longer (3.58 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 MgMg12 cuboctahedra, corners with twelve equivalent YY9Mg3 cuboctahedra, edges with six equivalent MgY3Mg9 cuboctahedra, edges with twelve YY12 cuboctahedra, faces with seven MgY3Mg9 cuboctahedra, and faces with thirteen YY12 cuboctahedra. All Y–Y bond lengths are 3.45 Å.