Materials Data on LiYb3 by Materials Project

Abstract

LiYb3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded to twelve equivalent Yb atoms to form LiYb12 cuboctahedra that share corners with six equivalent LiYb12 cuboctahedra, corners with twelve equivalent YbLi4Yb8 cuboctahedra, edges with eighteen equivalent YbLi4Yb8 cuboctahedra, faces with eight equivalent LiYb12 cuboctahedra, and faces with twelve equivalent YbLi4Yb8 cuboctahedra. There are six shorter (3.71 Å) and six longer (3.72 Å) Li–Yb bond lengths. Yb is bonded to four equivalent Li and eight equivalent Yb atoms to form YbLi4Yb8 cuboctahedra that share corners with four equivalent LiYb12 cuboctahedra, corners with fourteen equivalent YbLi4Yb8 cuboctahedra, edges with six equivalent LiYb12 cuboctahedra, edges with twelve equivalent YbLi4Yb8 cuboctahedra, faces with four equivalent LiYb12 cuboctahedra, and faces with sixteen equivalent YbLi4Yb8 cuboctahedra. There are a spread of Yb–Yb bond distances ranging from 3.68–3.77 Å.