ZrZn16 crystallizes in the orthorhombic Cmcm space group. Zr(1) is bonded in a 15-coordinate geometry to one Zn(6), two equivalent Zn(3), two equivalent Zn(4), two equivalent Zn(7), four equivalent Zn(1), and four equivalent Zn(2) atoms. There are seven inequivalent Zn sites. In the first Zn site, Zn(6) is bonded in a 9-coordinate geometry to one Zr(1), two equivalent Zn(3), four equivalent Zn(1), and four equivalent Zn(2) atoms. In the second Zn site, Zn(7) is bonded to two equivalent Zr(1), two equivalent Zn(4), four equivalent Zn(1), and four equivalent Zn(2) atoms to form corner-sharing ZnZr2Zn10 cuboctahedra. In the third Zn site, Zn(1) is bonded in a 13-coordinate geometry to one Zr(1), one Zn(3), one Zn(6), one Zn(7), two equivalent Zn(1), two equivalent Zn(4), two equivalent Zn(5), and three equivalent Zn(2) atoms. In the fourth Zn site, Zn(2) is bonded in a 12-coordinate geometry to one Zr(1), one Zn(3), one Zn(4), one Zn(6), one Zn(7), two equivalent Zn(2), two equivalent Zn(5), and three equivalent Zn(1) atoms. In the fifth Zn site, Zn(3) is bonded in a 11-coordinate geometry to one Zr(1), one Zn(3), one Zn(6), two equivalent Zn(1), two equivalent Zn(2), two equivalent Zn(4), and two equivalent Zn(5) atoms. In the sixth Zn site, Zn(4) is bonded in a 10-coordinate geometry to one Zr(1), one Zn(4), one Zn(5), one Zn(7), two equivalent Zn(2), two equivalent Zn(3), and four equivalent Zn(1) atoms. In the seventh Zn site, Zn(5) is bonded in a 12-coordinate geometry to one Zn(4), one Zn(5), two equivalent Zn(3), four equivalent Zn(1), and four equivalent Zn(2) atoms.
ZrZn16 crystallizes in the orthorhombic Cmcm space group. Zr(1) is bonded in a 15-coordinate geometry to one Zn(6), two equivalent Zn(3), two equivalent Zn(4), two equivalent Zn(7), four equivalent Zn(1), and four equivalent Zn(2) atoms. The Zr(1)-Zn(6) bond length is 2.82 Å. Both Zr(1)-Zn(3) bond lengths are 2.82 Å. Both Zr(1)-Zn(4) bond lengths are 2.87 Å. Both Zr(1)-Zn(7) bond lengths are 2.95 Å. All Zr(1)-Zn(1) bond lengths are 2.95 Å. All Zr(1)-Zn(2) bond lengths are 2.90 Å. There are seven inequivalent Zn sites. In the first Zn site, Zn(6) is bonded in a 9-coordinate geometry to one Zr(1), two equivalent Zn(3), four equivalent Zn(1), and four equivalent Zn(2) atoms. Both Zn(6)-Zn(3) bond lengths are 3.08 Å. All Zn(6)-Zn(1) bond lengths are 2.78 Å. All Zn(6)-Zn(2) bond lengths are 2.70 Å. In the second Zn site, Zn(7) is bonded to two equivalent Zr(1), two equivalent Zn(4), four equivalent Zn(1), and four equivalent Zn(2) atoms to form corner-sharing ZnZr2Zn10 cuboctahedra. Both Zn(7)-Zn(4) bond lengths are 2.59 Å. All Zn(7)-Zn(1) bond lengths are 2.61 Å. All Zn(7)-Zn(2) bond lengths are 2.84 Å. In the third Zn site, Zn(1) is bonded in a 13-coordinate geometry to one Zr(1), one Zn(3), one Zn(6), one Zn(7), two equivalent Zn(1), two equivalent Zn(4), two equivalent Zn(5), and three equivalent Zn(2) atoms. The Zn(1)-Zn(3) bond length is 2.52 Å. There is one shorter (2.49 Å) and one longer (2.60 Å) Zn(1)-Zn(1) bond length. There is one shorter (2.73 Å) and one longer (3.09 Å) Zn(1)-Zn(4) bond length. There is one shorter (2.67 Å) and one longer (2.79 Å) Zn(1)-Zn(5) bond length. There are a spread of Zn(1)-Zn(2) bond distances ranging from 2.97-3.11 Å. In the fourth Zn site, Zn(2) is bonded in a 12-coordinate geometry to one Zr(1), one Zn(3), one Zn(4), one Zn(6), one Zn(7), two equivalent Zn(2), two equivalent Zn(5), and three equivalent Zn(1) atoms. The Zn(2)-Zn(3) bond length is 2.65 Å. The Zn(2)-Zn(4) bond length is 2.72 Å. There is one shorter (2.70 Å) and one longer (3.05 Å) Zn(2)-Zn(2) bond length. There is one shorter (2.57 Å) and one longer (2.78 Å) Zn(2)-Zn(5) bond length. In the fifth Zn site, Zn(3) is bonded in a 11-coordinate geometry to one Zr(1), one Zn(3), one Zn(6), two equivalent Zn(1), two equivalent Zn(2), two equivalent Zn(4), and two equivalent Zn(5) atoms. The Zn(3)-Zn(3) bond length is 2.49 Å. Both Zn(3)-Zn(4) bond lengths are 2.70 Å. Both Zn(3)-Zn(5) bond lengths are 2.85 Å. In the sixth Zn site, Zn(4) is bonded in a 10-coordinate geometry to one Zr(1), one Zn(4), one Zn(5), one Zn(7), two equivalent Zn(2), two equivalent Zn(3), and four equivalent Zn(1) atoms. The Zn(4)-Zn(4) bond length is 2.58 Å. The Zn(4)-Zn(5) bond length is 2.61 Å. In the seventh Zn site, Zn(5) is bonded in a 12-coordinate geometry to one Zn(4), one Zn(5), two equivalent Zn(3), four equivalent Zn(1), and four equivalent Zn(2) atoms. The Zn(5)-Zn(5) bond length is 2.89 Å.