LiTb3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Li(1) is bonded to four equivalent Tb(2) and eight equivalent Tb(1) atoms to form LiTb12 cuboctahedra that share corners with four equivalent Li(1)Tb12 cuboctahedra, corners with eight equivalent Tb(2)Li4Tb8 cuboctahedra, edges with eight equivalent Li(1)Tb12 cuboctahedra, edges with sixteen equivalent Tb(1)Li4Tb8 cuboctahedra, faces with four equivalent Li(1)Tb12 cuboctahedra, faces with six equivalent Tb(2)Li4Tb8 cuboctahedra, and faces with eight equivalent Tb(1)Li4Tb8 cuboctahedra. There are two inequivalent Tb sites. In the first Tb site, Tb(1) is bonded to four equivalent Li(1), four equivalent Tb(1), and four equivalent Tb(2) atoms to form TbLi4Tb8 cuboctahedra that share corners with twelve equivalent Tb(1)Li4Tb8 cuboctahedra, edges with eight equivalent Li(1)Tb12 cuboctahedra, edges with eight equivalent Tb(1)Li4Tb8 cuboctahedra, edges with eight equivalent Tb(2)Li4Tb8 cuboctahedra, faces with four equivalent Li(1)Tb12 cuboctahedra, faces with four equivalent Tb(2)Li4Tb8 cuboctahedra, and faces with ten equivalent Tb(1)Li4Tb8 cuboctahedra. In the second Tb site, Tb(2) is bonded to four equivalent Li(1) and eight equivalent Tb(1) atoms to form TbLi4Tb8 cuboctahedra that share corners with four equivalent Tb(2)Li4Tb8 cuboctahedra, corners with eight equivalent Li(1)Tb12 cuboctahedra, edges with eight equivalent Tb(2)Li4Tb8 cuboctahedra, edges with sixteen equivalent Tb(1)Li4Tb8 cuboctahedra, faces with four equivalent Tb(2)Li4Tb8 cuboctahedra, faces with six equivalent Li(1)Tb12 cuboctahedra, and faces with eight equivalent Tb(1)Li4Tb8 cuboctahedra.
LiTb3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Li(1) is bonded to four equivalent Tb(2) and eight equivalent Tb(1) atoms to form LiTb12 cuboctahedra that share corners with four equivalent Li(1)Tb12 cuboctahedra, corners with eight equivalent Tb(2)Li4Tb8 cuboctahedra, edges with eight equivalent Li(1)Tb12 cuboctahedra, edges with sixteen equivalent Tb(1)Li4Tb8 cuboctahedra, faces with four equivalent Li(1)Tb12 cuboctahedra, faces with six equivalent Tb(2)Li4Tb8 cuboctahedra, and faces with eight equivalent Tb(1)Li4Tb8 cuboctahedra. All Li(1)-Tb(2) bond lengths are 3.46 Å. All Li(1)-Tb(1) bond lengths are 3.44 Å. There are two inequivalent Tb sites. In the first Tb site, Tb(1) is bonded to four equivalent Li(1), four equivalent Tb(1), and four equivalent Tb(2) atoms to form TbLi4Tb8 cuboctahedra that share corners with twelve equivalent Tb(1)Li4Tb8 cuboctahedra, edges with eight equivalent Li(1)Tb12 cuboctahedra, edges with eight equivalent Tb(1)Li4Tb8 cuboctahedra, edges with eight equivalent Tb(2)Li4Tb8 cuboctahedra, faces with four equivalent Li(1)Tb12 cuboctahedra, faces with four equivalent Tb(2)Li4Tb8 cuboctahedra, and faces with ten equivalent Tb(1)Li4Tb8 cuboctahedra. All Tb(1)-Tb(1) bond lengths are 3.46 Å. All Tb(1)-Tb(2) bond lengths are 3.44 Å. In the second Tb site, Tb(2) is bonded to four equivalent Li(1) and eight equivalent Tb(1) atoms to form TbLi4Tb8 cuboctahedra that share corners with four equivalent Tb(2)Li4Tb8 cuboctahedra, corners with eight equivalent Li(1)Tb12 cuboctahedra, edges with eight equivalent Tb(2)Li4Tb8 cuboctahedra, edges with sixteen equivalent Tb(1)Li4Tb8 cuboctahedra, faces with four equivalent Tb(2)Li4Tb8 cuboctahedra, faces with six equivalent Li(1)Tb12 cuboctahedra, and faces with eight equivalent Tb(1)Li4Tb8 cuboctahedra.