Zr3Co8Al is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 12-coordinate geometry to three equivalent Co(1), three equivalent Co(4), and six equivalent Co(2) atoms. In the second Zr site, Zr(2) is bonded in a 13-coordinate geometry to three equivalent Co(2), three equivalent Co(4), six equivalent Co(1), and one Al(1) atom. In the third Zr site, Zr(3) is bonded in a 15-coordinate geometry to three equivalent Co(1), three equivalent Co(3), six equivalent Co(2), and three equivalent Al(1) atoms. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one Zr(1), one Zr(3), two equivalent Zr(2), one Co(3), one Co(4), four equivalent Co(1), and two equivalent Al(1) atoms to form CoZr4Al2Co6 cuboctahedra that share corners with two equivalent Co(3)Zr3Al3Co6 cuboctahedra, corners with two equivalent Co(4)Zr6Co6 cuboctahedra, corners with four equivalent Co(1)Zr4Al2Co6 cuboctahedra, corners with ten equivalent Co(2)Zr5AlCo6 cuboctahedra, edges with two equivalent Co(1)Zr4Al2Co6 cuboctahedra, edges with four equivalent Co(2)Zr5AlCo6 cuboctahedra, faces with three equivalent Co(3)Zr3Al3Co6 cuboctahedra, faces with three equivalent Co(4)Zr6Co6 cuboctahedra, faces with four equivalent Co(2)Zr5AlCo6 cuboctahedra, and faces with eight equivalent Co(1)Zr4Al2Co6 cuboctahedra. In the second Co site, Co(2) is bonded to one Zr(2), two equivalent Zr(1), two equivalent Zr(3), one Co(3), one Co(4), four equivalent Co(2), and one Al(1) atom to form CoZr5AlCo6 cuboctahedra that share corners with two equivalent Co(3)Zr3Al3Co6 cuboctahedra, corners with two equivalent Co(4)Zr6Co6 cuboctahedra, corners with four equivalent Co(2)Zr5AlCo6 cuboctahedra, corners with ten equivalent Co(1)Zr4Al2Co6 cuboctahedra, edges with two equivalent Co(2)Zr5AlCo6 cuboctahedra, edges with four equivalent Co(1)Zr4Al2Co6 cuboctahedra, faces with three equivalent Co(3)Zr3Al3Co6 cuboctahedra, faces with three equivalent Co(4)Zr6Co6 cuboctahedra, faces with four equivalent Co(1)Zr4Al2Co6 cuboctahedra, and faces with eight equivalent Co(2)Zr5AlCo6 cuboctahedra. In the third Co site, Co(3) is bonded to three equivalent Zr(3), three equivalent Co(1), three equivalent Co(2), and three equivalent Al(1) atoms to form CoZr3Al3Co6 cuboctahedra that share corners with six equivalent Co(1)Zr4Al2Co6 cuboctahedra, corners with six equivalent Co(2)Zr5AlCo6 cuboctahedra, corners with six equivalent Co(4)Zr6Co6 cuboctahedra, edges with six equivalent Co(3)Zr3Al3Co6 cuboctahedra, faces with nine equivalent Co(1)Zr4Al2Co6 cuboctahedra, and faces with nine equivalent Co(2)Zr5AlCo6 cuboctahedra. In the fourth Co site, Co(4) is bonded to three equivalent Zr(1), three equivalent Zr(2), three equivalent Co(1), and three equivalent Co(2) atoms to form CoZr6Co6 cuboctahedra that share corners with six equivalent Co(3)Zr3Al3Co6 cuboctahedra, corners with six equivalent Co(1)Zr4Al2Co6 cuboctahedra, corners with six equivalent Co(2)Zr5AlCo6 cuboctahedra, edges with six equivalent Co(4)Zr6Co6 cuboctahedra, faces with nine equivalent Co(1)Zr4Al2Co6 cuboctahedra, and faces with nine equivalent Co(2)Zr5AlCo6 cuboctahedra. Al(1) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(3), three equivalent Co(2), three equivalent Co(3), and six equivalent Co(1) atoms.
Zr3Co8Al is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 12-coordinate geometry to three equivalent Co(1), three equivalent Co(4), and six equivalent Co(2) atoms. All Zr(1)-Co(1) bond lengths are 2.89 Å. All Zr(1)-Co(4) bond lengths are 2.85 Å. All Zr(1)-Co(2) bond lengths are 2.85 Å. In the second Zr site, Zr(2) is bonded in a 13-coordinate geometry to three equivalent Co(2), three equivalent Co(4), six equivalent Co(1), and one Al(1) atom. All Zr(2)-Co(2) bond lengths are 3.00 Å. All Zr(2)-Co(4) bond lengths are 2.87 Å. All Zr(2)-Co(1) bond lengths are 2.79 Å. The Zr(2)-Al(1) bond length is 2.87 Å. In the third Zr site, Zr(3) is bonded in a 15-coordinate geometry to three equivalent Co(1), three equivalent Co(3), six equivalent Co(2), and three equivalent Al(1) atoms. All Zr(3)-Co(1) bond lengths are 2.74 Å. All Zr(3)-Co(3) bond lengths are 2.83 Å. All Zr(3)-Co(2) bond lengths are 2.89 Å. All Zr(3)-Al(1) bond lengths are 2.93 Å. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one Zr(1), one Zr(3), two equivalent Zr(2), one Co(3), one Co(4), four equivalent Co(1), and two equivalent Al(1) atoms to form CoZr4Al2Co6 cuboctahedra that share corners with two equivalent Co(3)Zr3Al3Co6 cuboctahedra, corners with two equivalent Co(4)Zr6Co6 cuboctahedra, corners with four equivalent Co(1)Zr4Al2Co6 cuboctahedra, corners with ten equivalent Co(2)Zr5AlCo6 cuboctahedra, edges with two equivalent Co(1)Zr4Al2Co6 cuboctahedra, edges with four equivalent Co(2)Zr5AlCo6 cuboctahedra, faces with three equivalent Co(3)Zr3Al3Co6 cuboctahedra, faces with three equivalent Co(4)Zr6Co6 cuboctahedra, faces with four equivalent Co(2)Zr5AlCo6 cuboctahedra, and faces with eight equivalent Co(1)Zr4Al2Co6 cuboctahedra. The Co(1)-Co(3) bond length is 2.39 Å. The Co(1)-Co(4) bond length is 2.46 Å. There are two shorter (2.42 Å) and two longer (2.44 Å) Co(1)-Co(1) bond lengths. Both Co(1)-Al(1) bond lengths are 2.85 Å. In the second Co site, Co(2) is bonded to one Zr(2), two equivalent Zr(1), two equivalent Zr(3), one Co(3), one Co(4), four equivalent Co(2), and one Al(1) atom to form CoZr5AlCo6 cuboctahedra that share corners with two equivalent Co(3)Zr3Al3Co6 cuboctahedra, corners with two equivalent Co(4)Zr6Co6 cuboctahedra, corners with four equivalent Co(2)Zr5AlCo6 cuboctahedra, corners with ten equivalent Co(1)Zr4Al2Co6 cuboctahedra, edges with two equivalent Co(2)Zr5AlCo6 cuboctahedra, edges with four equivalent Co(1)Zr4Al2Co6 cuboctahedra, faces with three equivalent Co(3)Zr3Al3Co6 cuboctahedra, faces with three equivalent Co(4)Zr6Co6 cuboctahedra, faces with four equivalent Co(1)Zr4Al2Co6 cuboctahedra, and faces with eight equivalent Co(2)Zr5AlCo6 cuboctahedra. The Co(2)-Co(3) bond length is 2.43 Å. The Co(2)-Co(4) bond length is 2.44 Å. There are two shorter (2.40 Å) and two longer (2.46 Å) Co(2)-Co(2) bond lengths. The Co(2)-Al(1) bond length is 2.79 Å. In the third Co site, Co(3) is bonded to three equivalent Zr(3), three equivalent Co(1), three equivalent Co(2), and three equivalent Al(1) atoms to form CoZr3Al3Co6 cuboctahedra that share corners with six equivalent Co(1)Zr4Al2Co6 cuboctahedra, corners with six equivalent Co(2)Zr5AlCo6 cuboctahedra, corners with six equivalent Co(4)Zr6Co6 cuboctahedra, edges with six equivalent Co(3)Zr3Al3Co6 cuboctahedra, faces with nine equivalent Co(1)Zr4Al2Co6 cuboctahedra, and faces with nine equivalent Co(2)Zr5AlCo6 cuboctahedra. All Co(3)-Al(1) bond lengths are 2.84 Å. In the fourth Co site, Co(4) is bonded to three equivalent Zr(1), three equivalent Zr(2), three equivalent Co(1), and three equivalent Co(2) atoms to form CoZr6Co6 cuboctahedra that share corners with six equivalent Co(3)Zr3Al3Co6 cuboctahedra, corners with six equivalent Co(1)Zr4Al2Co6 cuboctahedra, corners with six equivalent Co(2)Zr5AlCo6 cuboctahedra, edges with six equivalent Co(4)Zr6Co6 cuboctahedra, faces with nine equivalent Co(1)Zr4Al2Co6 cuboctahedra, and faces with nine equivalent Co(2)Zr5AlCo6 cuboctahedra. Al(1) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(3), three equivalent Co(2), three equivalent Co(3), and six equivalent Co(1) atoms.