Zr3NbZn8 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 16-coordinate geometry to one Zr(3), three equivalent Zr(2), three equivalent Zn(1), three equivalent Zn(4), and six equivalent Zn(2) atoms. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to three equivalent Zr(1), one Nb(1), three equivalent Zn(2), three equivalent Zn(4), and six equivalent Zn(1) atoms. In the third Zr site, Zr(3) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Nb(1), three equivalent Zn(1), three equivalent Zn(3), and six equivalent Zn(2) atoms. Nb(1) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(3), three equivalent Zn(2), three equivalent Zn(3), and six equivalent Zn(1) atoms. There are four inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one Zr(1), one Zr(3), two equivalent Zr(2), two equivalent Nb(1), one Zn(3), one Zn(4), and four equivalent Zn(1) atoms to form ZnZr4Nb2Zn6 cuboctahedra that share corners with two equivalent Zn(3)Zr3Nb3Zn6 cuboctahedra, corners with two equivalent Zn(4)Zr6Zn6 cuboctahedra, corners with four equivalent Zn(1)Zr4Nb2Zn6 cuboctahedra, corners with ten equivalent Zn(2)Zr5NbZn6 cuboctahedra, edges with two equivalent Zn(1)Zr4Nb2Zn6 cuboctahedra, edges with four equivalent Zn(2)Zr5NbZn6 cuboctahedra, faces with three equivalent Zn(3)Zr3Nb3Zn6 cuboctahedra, faces with three equivalent Zn(4)Zr6Zn6 cuboctahedra, faces with four equivalent Zn(2)Zr5NbZn6 cuboctahedra, and faces with eight equivalent Zn(1)Zr4Nb2Zn6 cuboctahedra. In the second Zn site, Zn(2) is bonded to one Zr(2), two equivalent Zr(1), two equivalent Zr(3), one Nb(1), one Zn(3), one Zn(4), and four equivalent Zn(2) atoms to form ZnZr5NbZn6 cuboctahedra that share corners with two equivalent Zn(3)Zr3Nb3Zn6 cuboctahedra, corners with two equivalent Zn(4)Zr6Zn6 cuboctahedra, corners with four equivalent Zn(2)Zr5NbZn6 cuboctahedra, corners with ten equivalent Zn(1)Zr4Nb2Zn6 cuboctahedra, edges with two equivalent Zn(2)Zr5NbZn6 cuboctahedra, edges with four equivalent Zn(1)Zr4Nb2Zn6 cuboctahedra, faces with three equivalent Zn(3)Zr3Nb3Zn6 cuboctahedra, faces with three equivalent Zn(4)Zr6Zn6 cuboctahedra, faces with four equivalent Zn(1)Zr4Nb2Zn6 cuboctahedra, and faces with eight equivalent Zn(2)Zr5NbZn6 cuboctahedra. In the third Zn site, Zn(3) is bonded to three equivalent Zr(3), three equivalent Nb(1), three equivalent Zn(1), and three equivalent Zn(2) atoms to form ZnZr3Nb3Zn6 cuboctahedra that share corners with six equivalent Zn(1)Zr4Nb2Zn6 cuboctahedra, corners with six equivalent Zn(2)Zr5NbZn6 cuboctahedra, corners with six equivalent Zn(4)Zr6Zn6 cuboctahedra, edges with six equivalent Zn(3)Zr3Nb3Zn6 cuboctahedra, faces with nine equivalent Zn(1)Zr4Nb2Zn6 cuboctahedra, and faces with nine equivalent Zn(2)Zr5NbZn6 cuboctahedra. In the fourth Zn site, Zn(4) is bonded to three equivalent Zr(1), three equivalent Zr(2), three equivalent Zn(1), and three equivalent Zn(2) atoms to form ZnZr6Zn6 cuboctahedra that share corners with six equivalent Zn(3)Zr3Nb3Zn6 cuboctahedra, corners with six equivalent Zn(1)Zr4Nb2Zn6 cuboctahedra, corners with six equivalent Zn(2)Zr5NbZn6 cuboctahedra, edges with six equivalent Zn(4)Zr6Zn6 cuboctahedra, faces with nine equivalent Zn(1)Zr4Nb2Zn6 cuboctahedra, and faces with nine equivalent Zn(2)Zr5NbZn6 cuboctahedra.
Zr3NbZn8 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 16-coordinate geometry to one Zr(3), three equivalent Zr(2), three equivalent Zn(1), three equivalent Zn(4), and six equivalent Zn(2) atoms. The Zr(1)-Zr(3) bond length is 3.21 Å. All Zr(1)-Zr(2) bond lengths are 3.20 Å. All Zr(1)-Zn(1) bond lengths are 3.07 Å. All Zr(1)-Zn(4) bond lengths are 3.05 Å. All Zr(1)-Zn(2) bond lengths are 3.07 Å. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to three equivalent Zr(1), one Nb(1), three equivalent Zn(2), three equivalent Zn(4), and six equivalent Zn(1) atoms. The Zr(2)-Nb(1) bond length is 3.13 Å. All Zr(2)-Zn(2) bond lengths are 3.11 Å. All Zr(2)-Zn(4) bond lengths are 3.06 Å. All Zr(2)-Zn(1) bond lengths are 3.04 Å. In the third Zr site, Zr(3) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Nb(1), three equivalent Zn(1), three equivalent Zn(3), and six equivalent Zn(2) atoms. All Zr(3)-Nb(1) bond lengths are 3.18 Å. All Zr(3)-Zn(1) bond lengths are 2.98 Å. All Zr(3)-Zn(3) bond lengths are 3.05 Å. All Zr(3)-Zn(2) bond lengths are 3.05 Å. Nb(1) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(3), three equivalent Zn(2), three equivalent Zn(3), and six equivalent Zn(1) atoms. All Nb(1)-Zn(2) bond lengths are 3.01 Å. All Nb(1)-Zn(3) bond lengths are 3.05 Å. All Nb(1)-Zn(1) bond lengths are 3.03 Å. There are four inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one Zr(1), one Zr(3), two equivalent Zr(2), two equivalent Nb(1), one Zn(3), one Zn(4), and four equivalent Zn(1) atoms to form ZnZr4Nb2Zn6 cuboctahedra that share corners with two equivalent Zn(3)Zr3Nb3Zn6 cuboctahedra, corners with two equivalent Zn(4)Zr6Zn6 cuboctahedra, corners with four equivalent Zn(1)Zr4Nb2Zn6 cuboctahedra, corners with ten equivalent Zn(2)Zr5NbZn6 cuboctahedra, edges with two equivalent Zn(1)Zr4Nb2Zn6 cuboctahedra, edges with four equivalent Zn(2)Zr5NbZn6 cuboctahedra, faces with three equivalent Zn(3)Zr3Nb3Zn6 cuboctahedra, faces with three equivalent Zn(4)Zr6Zn6 cuboctahedra, faces with four equivalent Zn(2)Zr5NbZn6 cuboctahedra, and faces with eight equivalent Zn(1)Zr4Nb2Zn6 cuboctahedra. The Zn(1)-Zn(3) bond length is 2.56 Å. The Zn(1)-Zn(4) bond length is 2.62 Å. There are two shorter (2.60 Å) and two longer (2.61 Å) Zn(1)-Zn(1) bond lengths. In the second Zn site, Zn(2) is bonded to one Zr(2), two equivalent Zr(1), two equivalent Zr(3), one Nb(1), one Zn(3), one Zn(4), and four equivalent Zn(2) atoms to form ZnZr5NbZn6 cuboctahedra that share corners with two equivalent Zn(3)Zr3Nb3Zn6 cuboctahedra, corners with two equivalent Zn(4)Zr6Zn6 cuboctahedra, corners with four equivalent Zn(2)Zr5NbZn6 cuboctahedra, corners with ten equivalent Zn(1)Zr4Nb2Zn6 cuboctahedra, edges with two equivalent Zn(2)Zr5NbZn6 cuboctahedra, edges with four equivalent Zn(1)Zr4Nb2Zn6 cuboctahedra, faces with three equivalent Zn(3)Zr3Nb3Zn6 cuboctahedra, faces with three equivalent Zn(4)Zr6Zn6 cuboctahedra, faces with four equivalent Zn(1)Zr4Nb2Zn6 cuboctahedra, and faces with eight equivalent Zn(2)Zr5NbZn6 cuboctahedra. The Zn(2)-Zn(3) bond length is 2.59 Å. The Zn(2)-Zn(4) bond length is 2.61 Å. There are two shorter (2.58 Å) and two longer (2.63 Å) Zn(2)-Zn(2) bond lengths. In the third Zn site, Zn(3) is bonded to three equivalent Zr(3), three equivalent Nb(1), three equivalent Zn(1), and three equivalent Zn(2) atoms to form ZnZr3Nb3Zn6 cuboctahedra that share corners with six equivalent Zn(1)Zr4Nb2Zn6 cuboctahedra, corners with six equivalent Zn(2)Zr5NbZn6 cuboctahedra, corners with six equivalent Zn(4)Zr6Zn6 cuboctahedra, edges with six equivalent Zn(3)Zr3Nb3Zn6 cuboctahedra, faces with nine equivalent Zn(1)Zr4Nb2Zn6 cuboctahedra, and faces with nine equivalent Zn(2)Zr5NbZn6 cuboctahedra. In the fourth Zn site, Zn(4) is bonded to three equivalent Zr(1), three equivalent Zr(2), three equivalent Zn(1), and three equivalent Zn(2) atoms to form ZnZr6Zn6 cuboctahedra that share corners with six equivalent Zn(3)Zr3Nb3Zn6 cuboctahedra, corners with six equivalent Zn(1)Zr4Nb2Zn6 cuboctahedra, corners with six equivalent Zn(2)Zr5NbZn6 cuboctahedra, edges with six equivalent Zn(4)Zr6Zn6 cuboctahedra, faces with nine equivalent Zn(1)Zr4Nb2Zn6 cuboctahedra, and faces with nine equivalent Zn(2)Zr5NbZn6 cuboctahedra.