Materials Data on LiTb3 by Materials Project

Abstract

LiTb3 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 Tb atoms to form LiTb12 cuboctahedra that share corners with six equivalent LiTb12 cuboctahedra, corners with twelve equivalent TbLi4Tb8 cuboctahedra, edges with eighteen equivalent TbLi4Tb8 cuboctahedra, faces with eight equivalent LiTb12 cuboctahedra, and faces with twelve equivalent TbLi4Tb8 cuboctahedra. There are six shorter (3.42 Å) and six longer (3.51 Å) Li–Tb bond lengths. Tb is bonded to four equivalent Li and eight equivalent Tb atoms to form TbLi4Tb8 cuboctahedra that share corners with four equivalent LiTb12 cuboctahedra, corners with fourteen equivalent TbLi4Tb8 cuboctahedra, edges with six equivalent LiTb12 cuboctahedra, edges with twelve equivalent TbLi4Tb8 cuboctahedra, faces with four equivalent LiTb12 cuboctahedra, and faces with sixteen equivalent TbLi4Tb8 cuboctahedra. There are a spread of Tb–Tb bond distances ranging from 3.45–3.56 Å.