Zr5Sn crystallizes in the hexagonal P-62m space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to three equivalent Zr(1), six equivalent Zr(2), and three equivalent Sn(1) atoms to form distorted ZrZr9Sn3 cuboctahedra that share corners with nine equivalent Zr(1)Zr9Sn3 cuboctahedra, corners with nine equivalent Sn(1)Zr12 cuboctahedra, edges with six equivalent Zr(1)Zr9Sn3 cuboctahedra, edges with twelve equivalent Zr(2)Zr10Sn2 cuboctahedra, faces with three equivalent Sn(1)Zr12 cuboctahedra, faces with five equivalent Zr(1)Zr9Sn3 cuboctahedra, and faces with twelve equivalent Zr(2)Zr10Sn2 cuboctahedra. In the second Zr site, Zr(2) is bonded to four equivalent Zr(1), six equivalent Zr(2), and two equivalent Sn(1) atoms to form distorted ZrZr10Sn2 cuboctahedra that share corners with eighteen equivalent Zr(2)Zr10Sn2 cuboctahedra, edges with four equivalent Sn(1)Zr12 cuboctahedra, edges with six equivalent Zr(2)Zr10Sn2 cuboctahedra, edges with eight equivalent Zr(1)Zr9Sn3 cuboctahedra, faces with four equivalent Sn(1)Zr12 cuboctahedra, faces with eight equivalent Zr(2)Zr10Sn2 cuboctahedra, and faces with eight equivalent Zr(1)Zr9Sn3 cuboctahedra. Sn(1) is bonded to six equivalent Zr(1) and six equivalent Zr(2) atoms to form SnZr12 cuboctahedra that share corners with eighteen equivalent Zr(1)Zr9Sn3 cuboctahedra, edges with six equivalent Sn(1)Zr12 cuboctahedra, edges with twelve equivalent Zr(2)Zr10Sn2 cuboctahedra, faces with two equivalent Sn(1)Zr12 cuboctahedra, faces with six equivalent Zr(1)Zr9Sn3 cuboctahedra, and faces with twelve equivalent Zr(2)Zr10Sn2 cuboctahedra.
Zr5Sn crystallizes in the hexagonal P-62m space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to three equivalent Zr(1), six equivalent Zr(2), and three equivalent Sn(1) atoms to form distorted ZrZr9Sn3 cuboctahedra that share corners with nine equivalent Zr(1)Zr9Sn3 cuboctahedra, corners with nine equivalent Sn(1)Zr12 cuboctahedra, edges with six equivalent Zr(1)Zr9Sn3 cuboctahedra, edges with twelve equivalent Zr(2)Zr10Sn2 cuboctahedra, faces with three equivalent Sn(1)Zr12 cuboctahedra, faces with five equivalent Zr(1)Zr9Sn3 cuboctahedra, and faces with twelve equivalent Zr(2)Zr10Sn2 cuboctahedra. All Zr(1)-Zr(1) bond lengths are 3.21 Å. All Zr(1)-Zr(2) bond lengths are 3.19 Å. All Zr(1)-Sn(1) bond lengths are 3.21 Å. In the second Zr site, Zr(2) is bonded to four equivalent Zr(1), six equivalent Zr(2), and two equivalent Sn(1) atoms to form distorted ZrZr10Sn2 cuboctahedra that share corners with eighteen equivalent Zr(2)Zr10Sn2 cuboctahedra, edges with four equivalent Sn(1)Zr12 cuboctahedra, edges with six equivalent Zr(2)Zr10Sn2 cuboctahedra, edges with eight equivalent Zr(1)Zr9Sn3 cuboctahedra, faces with four equivalent Sn(1)Zr12 cuboctahedra, faces with eight equivalent Zr(2)Zr10Sn2 cuboctahedra, and faces with eight equivalent Zr(1)Zr9Sn3 cuboctahedra. There are two shorter (3.11 Å) and four longer (3.26 Å) Zr(2)-Zr(2) bond lengths. Both Zr(2)-Sn(1) bond lengths are 3.14 Å. Sn(1) is bonded to six equivalent Zr(1) and six equivalent Zr(2) atoms to form SnZr12 cuboctahedra that share corners with eighteen equivalent Zr(1)Zr9Sn3 cuboctahedra, edges with six equivalent Sn(1)Zr12 cuboctahedra, edges with twelve equivalent Zr(2)Zr10Sn2 cuboctahedra, faces with two equivalent Sn(1)Zr12 cuboctahedra, faces with six equivalent Zr(1)Zr9Sn3 cuboctahedra, and faces with twelve equivalent Zr(2)Zr10Sn2 cuboctahedra.