Materials Data on LiTb3 by Materials Project

Abstract

LiTb3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li is bonded to twelve Tb atoms to form LiTb12 cuboctahedra that share corners with four equivalent LiTb12 cuboctahedra, corners with eight equivalent TbLi4Tb8 cuboctahedra, edges with eight equivalent LiTb12 cuboctahedra, edges with sixteen equivalent TbLi4Tb8 cuboctahedra, faces with four equivalent LiTb12 cuboctahedra, and faces with fourteen TbLi4Tb8 cuboctahedra. There are eight shorter (3.44 Å) and four longer (3.46 Å) Li–Tb bond lengths. There are two inequivalent Tb sites. In the first Tb site, Tb is bonded to four equivalent Li and eight Tb atoms to form TbLi4Tb8 cuboctahedra that share corners with twelve equivalent TbLi4Tb8 cuboctahedra, edges with eight equivalent LiTb12 cuboctahedra, edges with sixteen TbLi4Tb8 cuboctahedra, faces with four equivalent LiTb12 cuboctahedra, and faces with fourteen TbLi4Tb8 cuboctahedra. There are four shorter (3.44 Å) and four longer (3.46 Å) Tb–Tb bond lengths. In the second Tb site, Tb is bonded to four equivalent Li and eight equivalent Tb atoms to form TbLi4Tb8 cuboctahedra that share corners with four equivalent TbLi4Tb8 cuboctahedra, corners with eight equivalent LiTb12 cuboctahedra, edges with twenty-four TbLi4Tb8 cuboctahedra, faces with six equivalent LiTb12 cuboctahedra, and faces with twelve TbLi4Tb8 cuboctahedra.