Materials Data on YLu3 by Materials Project

Abstract

Lu3Y is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded to eight Lu and four equivalent Y atoms to form LuY4Lu8 cuboctahedra that share corners with four equivalent YLu12 cuboctahedra, corners with fourteen equivalent LuY4Lu8 cuboctahedra, edges with six equivalent YLu12 cuboctahedra, edges with twelve LuY4Lu8 cuboctahedra, faces with four equivalent YLu12 cuboctahedra, and faces with sixteen LuY4Lu8 cuboctahedra. There are a spread of Lu–Lu bond distances ranging from 3.45–3.59 Å. There are two shorter (3.47 Å) and two longer (3.56 Å) Lu–Y bond lengths. In the second Lu site, Lu is bonded to eight Lu and four equivalent Y atoms to form LuY4Lu8 cuboctahedra that share corners with four equivalent YLu12 cuboctahedra, corners with fourteen LuY4Lu8 cuboctahedra, edges with six equivalent YLu12 cuboctahedra, edges with twelve LuY4Lu8 cuboctahedra, faces with four equivalent YLu12 cuboctahedra, and faces with sixteen LuY4Lu8 cuboctahedra. There are a spread of Lu–Lu bond distances ranging from 3.45–3.59 Å. There are two shorter (3.47 Å) and two longer (3.56 Å) Lu–Y bond lengths. In the third Lu site, Lu is bonded to eight Lu and four equivalent Y atoms to form LuY4Lu8 cuboctahedra that share corners with four equivalent YLu12 cuboctahedra, corners with fourteen LuY4Lu8 cuboctahedra, edges with six equivalent YLu12 cuboctahedra, edges with twelve LuY4Lu8 cuboctahedra, faces with four equivalent YLu12 cuboctahedra, and faces with sixteen LuY4Lu8 cuboctahedra. There are two shorter (3.47 Å) and two longer (3.56 Å) Lu–Y bond lengths. Y is bonded to twelve Lu atoms to form YLu12 cuboctahedra that share corners with six equivalent YLu12 cuboctahedra, corners with twelve LuY4Lu8 cuboctahedra, edges with eighteen LuY4Lu8 cuboctahedra, faces with eight equivalent YLu12 cuboctahedra, and faces with twelve LuY4Lu8 cuboctahedra.