Li3Sc is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 12-coordinate geometry to eight Li(1,1) and four equivalent Sc(1) atoms. In the second Li site, Li(1) is bonded in a 12-coordinate geometry to eight Li(1,1) and four equivalent Sc(1) atoms. Sc(1) is bonded to twelve Li(1,1) atoms to form a mixture of face and corner-sharing ScLi12 cuboctahedra.
Li3Sc is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 12-coordinate geometry to eight Li(1,1) and four equivalent Sc(1) atoms. There are a spread of Li(1)-Li(1,1) bond distances ranging from 3.01-3.22 Å. There are two shorter (3.09 Å) and two longer (3.12 Å) Li(1)-Sc(1) bond lengths. In the second Li site, Li(1) is bonded in a 12-coordinate geometry to eight Li(1,1) and four equivalent Sc(1) atoms. All Li(1)-Li(1) bond lengths are 3.02 Å. There are two shorter (3.09 Å) and two longer (3.12 Å) Li(1)-Sc(1) bond lengths. Sc(1) is bonded to twelve Li(1,1) atoms to form a mixture of face and corner-sharing ScLi12 cuboctahedra.