Materials Data on LiLu3 by Materials Project

Abstract

LiLu3 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 Lu atoms to form LiLu12 cuboctahedra that share corners with six equivalent LiLu12 cuboctahedra, corners with twelve equivalent LuLi4Lu8 cuboctahedra, edges with eighteen equivalent LuLi4Lu8 cuboctahedra, faces with eight equivalent LiLu12 cuboctahedra, and faces with twelve equivalent LuLi4Lu8 cuboctahedra. There are six shorter (3.34 Å) and six longer (3.42 Å) Li–Lu bond lengths. Lu is bonded to four equivalent Li and eight equivalent Lu atoms to form distorted LuLi4Lu8 cuboctahedra that share corners with four equivalent LiLu12 cuboctahedra, corners with fourteen equivalent LuLi4Lu8 cuboctahedra, edges with six equivalent LiLu12 cuboctahedra, edges with twelve equivalent LuLi4Lu8 cuboctahedra, faces with four equivalent LiLu12 cuboctahedra, and faces with sixteen equivalent LuLi4Lu8 cuboctahedra. There are a spread of Lu–Lu bond distances ranging from 3.36–3.44 Å.