ZrAlCo crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 12-coordinate geometry to three equivalent Zr(2), one Co(3), two equivalent Co(1), two equivalent Co(2), three equivalent Al(1), and four equivalent Al(2) atoms. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(1), one Co(1), two equivalent Co(3), four equivalent Co(2), two equivalent Al(2), and three equivalent Al(1) atoms. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent Zr(2), four equivalent Zr(1), two equivalent Al(1), and four equivalent Al(2) atoms to form distorted CoZr6Al6 cuboctahedra that share corners with two equivalent Co(3)Zr6Al2Co4 cuboctahedra, corners with four equivalent Co(1)Zr6Al6 cuboctahedra, corners with four equivalent Al(1)Zr6Al2Co4 cuboctahedra, edges with two equivalent Co(1)Zr6Al6 cuboctahedra, edges with four equivalent Co(3)Zr6Al2Co4 cuboctahedra, faces with six equivalent Al(1)Zr6Al2Co4 cuboctahedra, and faces with eight equivalent Al(2)Zr6Al4Co2 cuboctahedra. In the second Co site, Co(2) is bonded in a 12-coordinate geometry to two equivalent Zr(1), four equivalent Zr(2), two equivalent Co(2), two equivalent Co(3), and two equivalent Al(1) atoms. In the third Co site, Co(3) is bonded to two equivalent Zr(1), four equivalent Zr(2), four equivalent Co(2), and two equivalent Al(1) atoms to form distorted CoZr6Al2Co4 cuboctahedra that share corners with two equivalent Co(1)Zr6Al6 cuboctahedra, corners with four equivalent Co(3)Zr6Al2Co4 cuboctahedra, corners with four equivalent Al(1)Zr6Al2Co4 cuboctahedra, corners with eight equivalent Al(2)Zr6Al4Co2 cuboctahedra, edges with two equivalent Co(3)Zr6Al2Co4 cuboctahedra, edges with four equivalent Co(1)Zr6Al6 cuboctahedra, faces with four equivalent Al(2)Zr6Al4Co2 cuboctahedra, and faces with six equivalent Al(1)Zr6Al2Co4 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to three equivalent Zr(1), three equivalent Zr(2), one Co(1), one Co(3), two equivalent Co(2), and two equivalent Al(2) atoms to form distorted AlZr6Al2Co4 cuboctahedra that share corners with two equivalent Co(3)Zr6Al2Co4 cuboctahedra, corners with two equivalent Co(1)Zr6Al6 cuboctahedra, corners with four equivalent Al(2)Zr6Al4Co2 cuboctahedra, edges with six equivalent Al(1)Zr6Al2Co4 cuboctahedra, faces with two equivalent Al(1)Zr6Al2Co4 cuboctahedra, faces with three equivalent Co(3)Zr6Al2Co4 cuboctahedra, faces with three equivalent Co(1)Zr6Al6 cuboctahedra, and faces with six equivalent Al(2)Zr6Al4Co2 cuboctahedra. In the second Al site, Al(2) is bonded to two equivalent Zr(2), four equivalent Zr(1), two equivalent Co(1), two equivalent Al(1), and two equivalent Al(2) atoms to form distorted AlZr6Al4Co2 cuboctahedra that share corners with four equivalent Co(3)Zr6Al2Co4 cuboctahedra, corners with four equivalent Al(1)Zr6Al2Co4 cuboctahedra, corners with four equivalent Al(2)Zr6Al4Co2 cuboctahedra, edges with two equivalent Al(2)Zr6Al4Co2 cuboctahedra, faces with two equivalent Co(3)Zr6Al2Co4 cuboctahedra, faces with four equivalent Co(1)Zr6Al6 cuboctahedra, faces with four equivalent Al(2)Zr6Al4Co2 cuboctahedra, and faces with six equivalent Al(1)Zr6Al2Co4 cuboctahedra.
ZrAlCo crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 12-coordinate geometry to three equivalent Zr(2), one Co(3), two equivalent Co(1), two equivalent Co(2), three equivalent Al(1), and four equivalent Al(2) atoms. There is one shorter (3.13 Å) and two longer (3.14 Å) Zr(1)-Zr(2) bond lengths. The Zr(1)-Co(3) bond length is 2.78 Å. Both Zr(1)-Co(1) bond lengths are 3.13 Å. Both Zr(1)-Co(2) bond lengths are 2.76 Å. There are two shorter (3.00 Å) and one longer (3.07 Å) Zr(1)-Al(1) bond length. There are two shorter (3.09 Å) and two longer (3.12 Å) Zr(1)-Al(2) bond lengths. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(1), one Co(1), two equivalent Co(3), four equivalent Co(2), two equivalent Al(2), and three equivalent Al(1) atoms. The Zr(2)-Zr(2) bond length is 2.82 Å. The Zr(2)-Co(1) bond length is 3.04 Å. Both Zr(2)-Co(3) bond lengths are 2.97 Å. There are two shorter (2.92 Å) and two longer (2.96 Å) Zr(2)-Co(2) bond lengths. Both Zr(2)-Al(2) bond lengths are 3.05 Å. There is one shorter (2.92 Å) and two longer (3.09 Å) Zr(2)-Al(1) bond lengths. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent Zr(2), four equivalent Zr(1), two equivalent Al(1), and four equivalent Al(2) atoms to form distorted CoZr6Al6 cuboctahedra that share corners with two equivalent Co(3)Zr6Al2Co4 cuboctahedra, corners with four equivalent Co(1)Zr6Al6 cuboctahedra, corners with four equivalent Al(1)Zr6Al2Co4 cuboctahedra, edges with two equivalent Co(1)Zr6Al6 cuboctahedra, edges with four equivalent Co(3)Zr6Al2Co4 cuboctahedra, faces with six equivalent Al(1)Zr6Al2Co4 cuboctahedra, and faces with eight equivalent Al(2)Zr6Al4Co2 cuboctahedra. Both Co(1)-Al(1) bond lengths are 2.60 Å. There are two shorter (2.53 Å) and two longer (2.63 Å) Co(1)-Al(2) bond lengths. In the second Co site, Co(2) is bonded in a 12-coordinate geometry to two equivalent Zr(1), four equivalent Zr(2), two equivalent Co(2), two equivalent Co(3), and two equivalent Al(1) atoms. There is one shorter (2.49 Å) and one longer (2.73 Å) Co(2)-Co(2) bond length. There is one shorter (2.49 Å) and one longer (2.67 Å) Co(2)-Co(3) bond length. Both Co(2)-Al(1) bond lengths are 2.46 Å. In the third Co site, Co(3) is bonded to two equivalent Zr(1), four equivalent Zr(2), four equivalent Co(2), and two equivalent Al(1) atoms to form distorted CoZr6Al2Co4 cuboctahedra that share corners with two equivalent Co(1)Zr6Al6 cuboctahedra, corners with four equivalent Co(3)Zr6Al2Co4 cuboctahedra, corners with four equivalent Al(1)Zr6Al2Co4 cuboctahedra, corners with eight equivalent Al(2)Zr6Al4Co2 cuboctahedra, edges with two equivalent Co(3)Zr6Al2Co4 cuboctahedra, edges with four equivalent Co(1)Zr6Al6 cuboctahedra, faces with four equivalent Al(2)Zr6Al4Co2 cuboctahedra, and faces with six equivalent Al(1)Zr6Al2Co4 cuboctahedra. Both Co(3)-Al(1) bond lengths are 2.48 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to three equivalent Zr(1), three equivalent Zr(2), one Co(1), one Co(3), two equivalent Co(2), and two equivalent Al(2) atoms to form distorted AlZr6Al2Co4 cuboctahedra that share corners with two equivalent Co(3)Zr6Al2Co4 cuboctahedra, corners with two equivalent Co(1)Zr6Al6 cuboctahedra, corners with four equivalent Al(2)Zr6Al4Co2 cuboctahedra, edges with six equivalent Al(1)Zr6Al2Co4 cuboctahedra, faces with two equivalent Al(1)Zr6Al2Co4 cuboctahedra, faces with three equivalent Co(3)Zr6Al2Co4 cuboctahedra, faces with three equivalent Co(1)Zr6Al6 cuboctahedra, and faces with six equivalent Al(2)Zr6Al4Co2 cuboctahedra. Both Al(1)-Al(2) bond lengths are 2.68 Å. In the second Al site, Al(2) is bonded to two equivalent Zr(2), four equivalent Zr(1), two equivalent Co(1), two equivalent Al(1), and two equivalent Al(2) atoms to form distorted AlZr6Al4Co2 cuboctahedra that share corners with four equivalent Co(3)Zr6Al2Co4 cuboctahedra, corners with four equivalent Al(1)Zr6Al2Co4 cuboctahedra, corners with four equivalent Al(2)Zr6Al4Co2 cuboctahedra, edges with two equivalent Al(2)Zr6Al4Co2 cuboctahedra, faces with two equivalent Co(3)Zr6Al2Co4 cuboctahedra, faces with four equivalent Co(1)Zr6Al6 cuboctahedra, faces with four equivalent Al(2)Zr6Al4Co2 cuboctahedra, and faces with six equivalent Al(1)Zr6Al2Co4 cuboctahedra. There is one shorter (2.56 Å) and one longer (2.66 Å) Al(2)-Al(2) bond length.