NdAlH6 crystallizes in the trigonal R-3m space group. Nd(1) is bonded to twelve equivalent H(1) atoms to form NdH12 cuboctahedra that share corners with six equivalent Al(1)H6 octahedra, edges with six equivalent Nd(1)H12 cuboctahedra, and faces with two equivalent Al(1)H6 octahedra. The corner-sharing octahedral tilt angles are 41°. Al(1) is bonded to six equivalent H(1) atoms to form AlH6 octahedra that share corners with six equivalent Nd(1)H12 cuboctahedra and faces with two equivalent Nd(1)H12 cuboctahedra. H(1) is bonded in a distorted single-bond geometry to two equivalent Nd(1) and one Al(1) atom.
NdAlH6 crystallizes in the trigonal R-3m space group. Nd(1) is bonded to twelve equivalent H(1) atoms to form NdH12 cuboctahedra that share corners with six equivalent Al(1)H6 octahedra, edges with six equivalent Nd(1)H12 cuboctahedra, and faces with two equivalent Al(1)H6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are six shorter (2.38 Å) and six longer (2.40 Å) Nd(1)-H(1) bond lengths. Al(1) is bonded to six equivalent H(1) atoms to form AlH6 octahedra that share corners with six equivalent Nd(1)H12 cuboctahedra and faces with two equivalent Nd(1)H12 cuboctahedra. All Al(1)-H(1) bond lengths are 1.71 Å. H(1) is bonded in a distorted single-bond geometry to two equivalent Nd(1) and one Al(1) atom.