ZrAlV is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Amm2 space group. There are five inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Zr(2), one V(3), two equivalent V(1), two equivalent V(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 Zr(1,1); one V(1); two equivalent V(3); four equivalent V(2); two equivalent Al(2); and three equivalent Al(1) atoms. In the third Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(1), one V(1), two equivalent V(3), four equivalent V(2), two equivalent Al(2), and three equivalent Al(1) atoms. In the fourth Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Zr(2), one V(3), two equivalent V(1), two equivalent V(2), three equivalent Al(1), and four equivalent Al(2) atoms. In the fifth Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Zr(2), one V(3), two equivalent V(1), two equivalent V(2), three equivalent Al(1), and four equivalent Al(2) atoms. There are three inequivalent V sites. In the first V site, V(1) is bonded to two Zr(2,2); four Zr(1,1); two equivalent Al(1); and four equivalent Al(2) atoms to form VZr6Al6 cuboctahedra that share corners with two equivalent V(3)Zr6Al2V4 cuboctahedra, corners with four equivalent V(1)Zr6Al6 cuboctahedra, corners with four equivalent Al(1)Zr6Al2V4 cuboctahedra, corners with eight equivalent V(2)Zr6Al2V4 cuboctahedra, edges with two equivalent V(1)Zr6Al6 cuboctahedra, edges with four equivalent V(3)Zr6Al2V4 cuboctahedra, faces with four equivalent V(2)Zr6Al2V4 cuboctahedra, faces with six equivalent Al(1)Zr6Al2V4 cuboctahedra, and faces with eight equivalent Al(2)Zr6Al4V2 cuboctahedra. In the second V site, V(2) is bonded to two Zr(1,1); four Zr(2,2); two equivalent V(2); two equivalent V(3); and two equivalent Al(1) atoms to form VZr6Al2V4 cuboctahedra that share corners with four equivalent V(2)Zr6Al2V4 cuboctahedra, corners with four equivalent V(1)Zr6Al6 cuboctahedra, corners with four equivalent Al(1)Zr6Al2V4 cuboctahedra, corners with six equivalent Al(2)Zr6Al4V2 cuboctahedra, edges with two equivalent V(2)Zr6Al2V4 cuboctahedra, edges with four equivalent Al(2)Zr6Al4V2 cuboctahedra, faces with two equivalent V(1)Zr6Al6 cuboctahedra, faces with two equivalent Al(2)Zr6Al4V2 cuboctahedra, faces with four equivalent V(2)Zr6Al2V4 cuboctahedra, faces with four equivalent V(3)Zr6Al2V4 cuboctahedra, and faces with six equivalent Al(1)Zr6Al2V4 cuboctahedra. In the third V site, V(3) is bonded to two Zr(1,1); four Zr(2,2); four equivalent V(2); and two equivalent Al(1) atoms to form VZr6Al2V4 cuboctahedra that share corners with two equivalent V(1)Zr6Al6 cuboctahedra, corners with four equivalent V(3)Zr6Al2V4 cuboctahedra, corners with four equivalent Al(1)Zr6Al2V4 cuboctahedra, corners with eight equivalent Al(2)Zr6Al4V2 cuboctahedra, edges with two equivalent V(3)Zr6Al2V4 cuboctahedra, edges with four equivalent V(1)Zr6Al6 cuboctahedra, faces with four equivalent Al(2)Zr6Al4V2 cuboctahedra, faces with six equivalent Al(1)Zr6Al2V4 cuboctahedra, and faces with eight equivalent V(2)Zr6Al2V4 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to three Zr(1,1); three equivalent Zr(2); one V(1); one V(3); two equivalent V(2); and two equivalent Al(2) atoms to form AlZr6Al2V4 cuboctahedra that share corners with two equivalent V(3)Zr6Al2V4 cuboctahedra, corners with two equivalent V(1)Zr6Al6 cuboctahedra, corners with four equivalent V(2)Zr6Al2V4 cuboctahedra, corners with four equivalent Al(2)Zr6Al4V2 cuboctahedra, edges with six equivalent Al(1)Zr6Al2V4 cuboctahedra, faces with two equivalent Al(1)Zr6Al2V4 cuboctahedra, faces with three equivalent V(3)Zr6Al2V4 cuboctahedra, faces with three equivalent V(1)Zr6Al6 cuboctahedra, faces with six equivalent V(2)Zr6Al2V4 cuboctahedra, and faces with six equivalent Al(2)Zr6Al4V2 cuboctahedra. In the second Al site, Al(2) is bonded to two Zr(2,2); four Zr(1,1,1); two equivalent V(1); two equivalent Al(1); and two equivalent Al(2) atoms to form AlZr6Al4V2 cuboctahedra that share corners with four equivalent V(3)Zr6Al2V4 cuboctahedra, corners with four equivalent Al(1)Zr6Al2V4 cuboctahedra, corners with four equivalent Al(2)Zr6Al4V2 cuboctahedra, corners with six equivalent V(2)Zr6Al2V4 cuboctahedra, edges with two equivalent Al(2)Zr6Al4V2 cuboctahedra, edges with four equivalent V(2)Zr6Al2V4 cuboctahedra, faces with two equivalent V(2)Zr6Al2V4 cuboctahedra, faces with two equivalent V(3)Zr6Al2V4 cuboctahedra, faces with four equivalent V(1)Zr6Al6 cuboctahedra, faces with four equivalent Al(2)Zr6Al4V2 cuboctahedra, and faces with six equivalent Al(1)Zr6Al2V4 cuboctahedra.
ZrAlV is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Amm2 space group. There are five inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Zr(2), one V(3), two equivalent V(1), two equivalent V(2), three equivalent Al(1), and four equivalent Al(2) atoms. The Zr(1)-Zr(1) bond length is 3.28 Å. There are two shorter (3.22 Å) and one longer (3.25 Å) Zr(1)-Zr(2) bond length. The Zr(1)-V(3) bond length is 3.10 Å. Both Zr(1)-V(1) bond lengths are 3.10 Å. Both Zr(1)-V(2) bond lengths are 3.09 Å. There are two shorter (3.07 Å) and one longer (3.11 Å) Zr(1)-Al(1) bond length. There are two shorter (3.09 Å) and two longer (3.10 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 Zr(1,1); one V(1); two equivalent V(3); four equivalent V(2); two equivalent Al(2); and three equivalent Al(1) atoms. The Zr(2)-Zr(2) bond length is 3.25 Å. Both Zr(2)-Zr(1) bond lengths are 3.22 Å. The Zr(2)-V(1) bond length is 3.12 Å. Both Zr(2)-V(3) bond lengths are 3.09 Å. There are two shorter (3.07 Å) and two longer (3.10 Å) Zr(2)-V(2) bond lengths. Both Zr(2)-Al(2) bond lengths are 3.14 Å. There is one shorter (3.02 Å) and two longer (3.10 Å) Zr(2)-Al(1) bond lengths. In the third Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(1), one V(1), two equivalent V(3), four equivalent V(2), two equivalent Al(2), and three equivalent Al(1) atoms. There are two shorter (3.22 Å) and one longer (3.25 Å) Zr(2)-Zr(1) bond length. The Zr(2)-V(1) bond length is 3.12 Å. Both Zr(2)-V(3) bond lengths are 3.09 Å. There are two shorter (3.07 Å) and two longer (3.10 Å) Zr(2)-V(2) bond lengths. Both Zr(2)-Al(2) bond lengths are 3.14 Å. There is one shorter (3.02 Å) and two longer (3.10 Å) Zr(2)-Al(1) bond lengths. In the fourth Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Zr(2), one V(3), two equivalent V(1), two equivalent V(2), three equivalent Al(1), and four equivalent Al(2) atoms. The Zr(1)-V(3) bond length is 3.10 Å. Both Zr(1)-V(1) bond lengths are 3.10 Å. Both Zr(1)-V(2) bond lengths are 3.09 Å. There are two shorter (3.07 Å) and one longer (3.11 Å) Zr(1)-Al(1) bond length. There are two shorter (3.09 Å) and two longer (3.10 Å) Zr(1)-Al(2) bond lengths. In the fifth Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Zr(2), one V(3), two equivalent V(1), two equivalent V(2), three equivalent Al(1), and four equivalent Al(2) atoms. The Zr(1)-Zr(1) bond length is 3.28 Å. The Zr(1)-V(3) bond length is 3.10 Å. Both Zr(1)-V(1) bond lengths are 3.10 Å. Both Zr(1)-V(2) bond lengths are 3.09 Å. There are two shorter (3.07 Å) and one longer (3.11 Å) Zr(1)-Al(1) bond length. There are two shorter (3.09 Å) and two longer (3.10 Å) Zr(1)-Al(2) bond lengths. There are three inequivalent V sites. In the first V site, V(1) is bonded to two Zr(2,2); four Zr(1,1); two equivalent Al(1); and four equivalent Al(2) atoms to form VZr6Al6 cuboctahedra that share corners with two equivalent V(3)Zr6Al2V4 cuboctahedra, corners with four equivalent V(1)Zr6Al6 cuboctahedra, corners with four equivalent Al(1)Zr6Al2V4 cuboctahedra, corners with eight equivalent V(2)Zr6Al2V4 cuboctahedra, edges with two equivalent V(1)Zr6Al6 cuboctahedra, edges with four equivalent V(3)Zr6Al2V4 cuboctahedra, faces with four equivalent V(2)Zr6Al2V4 cuboctahedra, faces with six equivalent Al(1)Zr6Al2V4 cuboctahedra, and faces with eight equivalent Al(2)Zr6Al4V2 cuboctahedra. Both V(1)-Al(1) bond lengths are 2.69 Å. There are two shorter (2.57 Å) and two longer (2.67 Å) V(1)-Al(2) bond lengths. In the second V site, V(2) is bonded to two Zr(1,1); four Zr(2,2); two equivalent V(2); two equivalent V(3); and two equivalent Al(1) atoms to form VZr6Al2V4 cuboctahedra that share corners with four equivalent V(2)Zr6Al2V4 cuboctahedra, corners with four equivalent V(1)Zr6Al6 cuboctahedra, corners with four equivalent Al(1)Zr6Al2V4 cuboctahedra, corners with six equivalent Al(2)Zr6Al4V2 cuboctahedra, edges with two equivalent V(2)Zr6Al2V4 cuboctahedra, edges with four equivalent Al(2)Zr6Al4V2 cuboctahedra, faces with two equivalent V(1)Zr6Al6 cuboctahedra, faces with two equivalent Al(2)Zr6Al4V2 cuboctahedra, faces with four equivalent V(2)Zr6Al2V4 cuboctahedra, faces with four equivalent V(3)Zr6Al2V4 cuboctahedra, and faces with six equivalent Al(1)Zr6Al2V4 cuboctahedra. There is one shorter (2.46 Å) and one longer (2.79 Å) V(2)-V(2) bond length. There is one shorter (2.49 Å) and one longer (2.75 Å) V(2)-V(3) bond length. Both V(2)-Al(1) bond lengths are 2.68 Å. In the third V site, V(3) is bonded to two Zr(1,1); four Zr(2,2); four equivalent V(2); and two equivalent Al(1) atoms to form VZr6Al2V4 cuboctahedra that share corners with two equivalent V(1)Zr6Al6 cuboctahedra, corners with four equivalent V(3)Zr6Al2V4 cuboctahedra, corners with four equivalent Al(1)Zr6Al2V4 cuboctahedra, corners with eight equivalent Al(2)Zr6Al4V2 cuboctahedra, edges with two equivalent V(3)Zr6Al2V4 cuboctahedra, edges with four equivalent V(1)Zr6Al6 cuboctahedra, faces with four equivalent Al(2)Zr6Al4V2 cuboctahedra, faces with six equivalent Al(1)Zr6Al2V4 cuboctahedra, and faces with eight equivalent V(2)Zr6Al2V4 cuboctahedra. Both V(3)-Al(1) bond lengths are 2.68 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to three Zr(1,1); three equivalent Zr(2); one V(1); one V(3); two equivalent V(2); and two equivalent Al(2) atoms to form AlZr6Al2V4 cuboctahedra that share corners with two equivalent V(3)Zr6Al2V4 cuboctahedra, corners with two equivalent V(1)Zr6Al6 cuboctahedra, corners with four equivalent V(2)Zr6Al2V4 cuboctahedra, corners with four equivalent Al(2)Zr6Al4V2 cuboctahedra, edges with six equivalent Al(1)Zr6Al2V4 cuboctahedra, faces with two equivalent Al(1)Zr6Al2V4 cuboctahedra, faces with three equivalent V(3)Zr6Al2V4 cuboctahedra, faces with three equivalent V(1)Zr6Al6 cuboctahedra, faces with six equivalent V(2)Zr6Al2V4 cuboctahedra, and faces with six equivalent Al(2)Zr6Al4V2 cuboctahedra. Both Al(1)-Al(2) bond lengths are 2.72 Å. In the second Al site, Al(2) is bonded to two Zr(2,2); four Zr(1,1,1); two equivalent V(1); two equivalent Al(1); and two equivalent Al(2) atoms to form AlZr6Al4V2 cuboctahedra that share corners with four equivalent V(3)Zr6Al2V4 cuboctahedra, corners with four equivalent Al(1)Zr6Al2V4 cuboctahedra, corners with four equivalent Al(2)Zr6Al4V2 cuboctahedra, corners with six equivalent V(2)Zr6Al2V4 cuboctahedra, edges with two equivalent Al(2)Zr6Al4V2 cuboctahedra, edges with four equivalent V(2)Zr6Al2V4 cuboctahedra, faces with two equivalent V(2)Zr6Al2V4 cuboctahedra, faces with two equivalent V(3)Zr6Al2V4 cuboctahedra, faces with four equivalent V(1)Zr6Al6 cuboctahedra, faces with four equivalent Al(2)Zr6Al4V2 cuboctahedra, and faces with six equivalent Al(1)Zr6Al2V4 cuboctahedra. There is one shorter (2.58 Å) and one longer (2.67 Å) Al(2)-Al(2) bond length.