NbCo4Al is Hexagonal Laves-derived structured and crystallizes in the trigonal P-3m1 space group. Nb(1) is bonded in a 16-coordinate geometry to three equivalent Nb(1), three equivalent Co(2), nine equivalent Co(3), and one Al(1) atom. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to six equivalent Co(3) and six equivalent Al(1) atoms to form CoAl6Co6 cuboctahedra that share corners with twelve equivalent Co(3)Nb3Al3Co6 cuboctahedra, edges with six equivalent Co(1)Al6Co6 cuboctahedra, faces with two equivalent Co(2)Nb6Co6 cuboctahedra, and faces with eighteen equivalent Co(3)Nb3Al3Co6 cuboctahedra. In the second Co site, Co(2) is bonded to six equivalent Nb(1) and six equivalent Co(3) atoms to form CoNb6Co6 cuboctahedra that share corners with twelve equivalent Co(3)Nb3Al3Co6 cuboctahedra, edges with six equivalent Co(2)Nb6Co6 cuboctahedra, faces with two equivalent Co(1)Al6Co6 cuboctahedra, and faces with eighteen equivalent Co(3)Nb3Al3Co6 cuboctahedra. In the third Co site, Co(3) is bonded to three equivalent Nb(1), one Co(1), one Co(2), four equivalent Co(3), and three equivalent Al(1) atoms to form CoNb3Al3Co6 cuboctahedra that share corners with two equivalent Co(1)Al6Co6 cuboctahedra, corners with two equivalent Co(2)Nb6Co6 cuboctahedra, corners with fourteen equivalent Co(3)Nb3Al3Co6 cuboctahedra, edges with six equivalent Co(3)Nb3Al3Co6 cuboctahedra, faces with three equivalent Co(1)Al6Co6 cuboctahedra, faces with three equivalent Co(2)Nb6Co6 cuboctahedra, and faces with twelve equivalent Co(3)Nb3Al3Co6 cuboctahedra. Al(1) is bonded in a 16-coordinate geometry to one Nb(1), three equivalent Co(1), nine equivalent Co(3), and three equivalent Al(1) atoms.
NbCo4Al is Hexagonal Laves-derived structured and crystallizes in the trigonal P-3m1 space group. Nb(1) is bonded in a 16-coordinate geometry to three equivalent Nb(1), three equivalent Co(2), nine equivalent Co(3), and one Al(1) atom. All Nb(1)-Nb(1) bond lengths are 3.03 Å. All Nb(1)-Co(2) bond lengths are 2.81 Å. There are six shorter (2.69 Å) and three longer (2.91 Å) Nb(1)-Co(3) bond lengths. The Nb(1)-Al(1) bond length is 2.78 Å. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to six equivalent Co(3) and six equivalent Al(1) atoms to form CoAl6Co6 cuboctahedra that share corners with twelve equivalent Co(3)Nb3Al3Co6 cuboctahedra, edges with six equivalent Co(1)Al6Co6 cuboctahedra, faces with two equivalent Co(2)Nb6Co6 cuboctahedra, and faces with eighteen equivalent Co(3)Nb3Al3Co6 cuboctahedra. All Co(1)-Co(3) bond lengths are 2.35 Å. All Co(1)-Al(1) bond lengths are 2.76 Å. In the second Co site, Co(2) is bonded to six equivalent Nb(1) and six equivalent Co(3) atoms to form CoNb6Co6 cuboctahedra that share corners with twelve equivalent Co(3)Nb3Al3Co6 cuboctahedra, edges with six equivalent Co(2)Nb6Co6 cuboctahedra, faces with two equivalent Co(1)Al6Co6 cuboctahedra, and faces with eighteen equivalent Co(3)Nb3Al3Co6 cuboctahedra. All Co(2)-Co(3) bond lengths are 2.38 Å. In the third Co site, Co(3) is bonded to three equivalent Nb(1), one Co(1), one Co(2), four equivalent Co(3), and three equivalent Al(1) atoms to form CoNb3Al3Co6 cuboctahedra that share corners with two equivalent Co(1)Al6Co6 cuboctahedra, corners with two equivalent Co(2)Nb6Co6 cuboctahedra, corners with fourteen equivalent Co(3)Nb3Al3Co6 cuboctahedra, edges with six equivalent Co(3)Nb3Al3Co6 cuboctahedra, faces with three equivalent Co(1)Al6Co6 cuboctahedra, faces with three equivalent Co(2)Nb6Co6 cuboctahedra, and faces with twelve equivalent Co(3)Nb3Al3Co6 cuboctahedra. There are two shorter (2.33 Å) and two longer (2.40 Å) Co(3)-Co(3) bond lengths. There is one shorter (2.65 Å) and two longer (2.80 Å) Co(3)-Al(1) bond lengths. Al(1) is bonded in a 16-coordinate geometry to one Nb(1), three equivalent Co(1), nine equivalent Co(3), and three equivalent Al(1) atoms. All Al(1)-Al(1) bond lengths are 2.84 Å.