Materials Data on Li3Be by Materials Project

Abstract

Li3Be is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded to eight equivalent Li and four equivalent Be atoms to form distorted LiLi8Be4 cuboctahedra that share corners with four equivalent BeLi12 cuboctahedra, corners with fourteen equivalent LiLi8Be4 cuboctahedra, edges with six equivalent BeLi12 cuboctahedra, edges with twelve equivalent LiLi8Be4 cuboctahedra, faces with four equivalent BeLi12 cuboctahedra, and faces with sixteen equivalent LiLi8Be4 cuboctahedra. There are a spread of Li–Li bond distances ranging from 2.63–2.87 Å. There are two shorter (2.73 Å) and two longer (2.75 Å) Li–Be bond lengths. Be is bonded to twelve equivalent Li atoms to form BeLi12 cuboctahedra that share corners with six equivalent BeLi12 cuboctahedra, corners with twelve equivalent LiLi8Be4 cuboctahedra, edges with eighteen equivalent LiLi8Be4 cuboctahedra, faces with eight equivalent BeLi12 cuboctahedra, and faces with twelve equivalent LiLi8Be4 cuboctahedra.