Li3NdSb2 crystallizes in the trigonal P-3m1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 14-coordinate geometry to six equivalent Li(2), two equivalent Nd(1), and six equivalent Sb(1) atoms. In the second Li site, Li(2) is bonded to three equivalent Li(1) and four equivalent Sb(1) atoms to form distorted LiLi3Sb4 tetrahedra that share corners with three equivalent Nd(1)Li2Sb6 octahedra, corners with three equivalent Li(2)Li3Sb4 tetrahedra, edges with three equivalent Nd(1)Li2Sb6 octahedra, edges with six equivalent Li(2)Li3Sb4 tetrahedra, faces with three equivalent Nd(1)Li2Sb6 octahedra, and faces with three equivalent Li(2)Li3Sb4 tetrahedra. The corner-sharing octahedral tilt angles are 20°. Nd(1) is bonded to two equivalent Li(1) and six equivalent Sb(1) atoms to form NdLi2Sb6 octahedra that share corners with two equivalent Nd(1)Li2Sb6 octahedra, corners with six equivalent Li(2)Li3Sb4 tetrahedra, edges with six equivalent Nd(1)Li2Sb6 octahedra, edges with six equivalent Li(2)Li3Sb4 tetrahedra, and faces with six equivalent Li(2)Li3Sb4 tetrahedra. The corner-sharing octahedra are not tilted. Sb(1) is bonded in a 10-coordinate geometry to three equivalent Li(1), four equivalent Li(2), and three equivalent Nd(1) atoms.
Li3NdSb2 crystallizes in the trigonal P-3m1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 14-coordinate geometry to six equivalent Li(2), two equivalent Nd(1), and six equivalent Sb(1) atoms. All Li(1)-Li(2) bond lengths are 2.86 Å. Both Li(1)-Nd(1) bond lengths are 3.67 Å. All Li(1)-Sb(1) bond lengths are 3.20 Å. In the second Li site, Li(2) is bonded to three equivalent Li(1) and four equivalent Sb(1) atoms to form distorted LiLi3Sb4 tetrahedra that share corners with three equivalent Nd(1)Li2Sb6 octahedra, corners with three equivalent Li(2)Li3Sb4 tetrahedra, edges with three equivalent Nd(1)Li2Sb6 octahedra, edges with six equivalent Li(2)Li3Sb4 tetrahedra, faces with three equivalent Nd(1)Li2Sb6 octahedra, and faces with three equivalent Li(2)Li3Sb4 tetrahedra. The corner-sharing octahedral tilt angles are 20°. There are three shorter (2.75 Å) and one longer (2.87 Å) Li(2)-Sb(1) bond length. Nd(1) is bonded to two equivalent Li(1) and six equivalent Sb(1) atoms to form NdLi2Sb6 octahedra that share corners with two equivalent Nd(1)Li2Sb6 octahedra, corners with six equivalent Li(2)Li3Sb4 tetrahedra, edges with six equivalent Nd(1)Li2Sb6 octahedra, edges with six equivalent Li(2)Li3Sb4 tetrahedra, and faces with six equivalent Li(2)Li3Sb4 tetrahedra. The corner-sharing octahedra are not tilted. All Nd(1)-Sb(1) bond lengths are 3.25 Å. Sb(1) is bonded in a 10-coordinate geometry to three equivalent Li(1), four equivalent Li(2), and three equivalent Nd(1) atoms.