HfZn2 is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are four inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 16-coordinate geometry to one Hf(1), three equivalent Hf(2), three equivalent Zn(1), three equivalent Zn(3), and six equivalent Zn(2) atoms. In the second Hf site, Hf(1) is bonded in a 16-coordinate geometry to one Hf(1), three equivalent Hf(2), three equivalent Zn(1), three equivalent Zn(3), and six equivalent Zn(2) atoms. In the third Hf site, Hf(2) is bonded in a 16-coordinate geometry to one Hf(2), three equivalent Hf(1), three equivalent Zn(1), three equivalent Zn(2), and six equivalent Zn(3) atoms. In the fourth Hf site, Hf(2) is bonded in a 16-coordinate geometry to one Hf(2), three equivalent Hf(1), three equivalent Zn(1), three equivalent Zn(2), and six equivalent Zn(3) atoms. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to three equivalent Hf(1), three equivalent Hf(2), three equivalent Zn(2), and three equivalent Zn(3) atoms to form a mixture of face, corner, and edge-sharing ZnHf6Zn6 cuboctahedra. In the second Zn site, Zn(2) is bonded to two Hf(2,2); four equivalent Hf(1); two equivalent Zn(1); and four equivalent Zn(2) atoms to form a mixture of face, corner, and edge-sharing ZnHf6Zn6 cuboctahedra. In the third Zn site, Zn(3) is bonded to two Hf(1,1); four Hf(2,2); two equivalent Zn(1); and four equivalent Zn(3) atoms to form a mixture of face, corner, and edge-sharing ZnHf6Zn6 cuboctahedra.
HfZn2 is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are four inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 16-coordinate geometry to one Hf(1), three equivalent Hf(2), three equivalent Zn(1), three equivalent Zn(3), and six equivalent Zn(2) atoms. The Hf(1)-Hf(1) bond length is 3.09 Å. All Hf(1)-Hf(2) bond lengths are 3.17 Å. All Hf(1)-Zn(1) bond lengths are 3.04 Å. All Hf(1)-Zn(3) bond lengths are 3.02 Å. All Hf(1)-Zn(2) bond lengths are 3.01 Å. In the second Hf site, Hf(1) is bonded in a 16-coordinate geometry to one Hf(1), three equivalent Hf(2), three equivalent Zn(1), three equivalent Zn(3), and six equivalent Zn(2) atoms. The Hf(1)-Hf(1) bond length is 3.09 Å. All Hf(1)-Hf(2) bond lengths are 3.17 Å. All Hf(1)-Zn(1) bond lengths are 3.04 Å. All Hf(1)-Zn(3) bond lengths are 3.02 Å. All Hf(1)-Zn(2) bond lengths are 3.01 Å. In the third Hf site, Hf(2) is bonded in a 16-coordinate geometry to one Hf(2), three equivalent Hf(1), three equivalent Zn(1), three equivalent Zn(2), and six equivalent Zn(3) atoms. The Hf(2)-Hf(2) bond length is 3.14 Å. All Hf(2)-Hf(1) bond lengths are 3.17 Å. All Hf(2)-Zn(1) bond lengths are 3.02 Å. All Hf(2)-Zn(2) bond lengths are 3.01 Å. All Hf(2)-Zn(3) bond lengths are 3.02 Å. In the fourth Hf site, Hf(2) is bonded in a 16-coordinate geometry to one Hf(2), three equivalent Hf(1), three equivalent Zn(1), three equivalent Zn(2), and six equivalent Zn(3) atoms. All Hf(2)-Zn(1) bond lengths are 3.02 Å. All Hf(2)-Zn(2) bond lengths are 3.01 Å. All Hf(2)-Zn(3) bond lengths are 3.02 Å. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to three equivalent Hf(1), three equivalent Hf(2), three equivalent Zn(2), and three equivalent Zn(3) atoms to form a mixture of face, corner, and edge-sharing ZnHf6Zn6 cuboctahedra. All Zn(1)-Zn(2) bond lengths are 2.60 Å. All Zn(1)-Zn(3) bond lengths are 2.57 Å. In the second Zn site, Zn(2) is bonded to two Hf(2,2); four equivalent Hf(1); two equivalent Zn(1); and four equivalent Zn(2) atoms to form a mixture of face, corner, and edge-sharing ZnHf6Zn6 cuboctahedra. All Zn(2)-Zn(2) bond lengths are 2.58 Å. In the third Zn site, Zn(3) is bonded to two Hf(1,1); four Hf(2,2); two equivalent Zn(1); and four equivalent Zn(3) atoms to form a mixture of face, corner, and edge-sharing ZnHf6Zn6 cuboctahedra. There are two shorter (2.50 Å) and two longer (2.66 Å) Zn(3)-Zn(3) bond lengths.