ZrSn crystallizes in the hexagonal P-6m2 space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent Zr(2); four equivalent Zr(1); two equivalent Sn(1); and four Sn(2,2) atoms to form distorted ZrZr6Sn6 cuboctahedra that share corners with four equivalent Sn(1)Zr6Sn6 cuboctahedra; corners with fourteen Zr(1,1)Zr6Sn6 cuboctahedra; edges with two equivalent Sn(1)Zr6Sn6 cuboctahedra; edges with four equivalent Zr(1)Zr6Sn6 cuboctahedra; edges with four equivalent Zr(2)Zr6Sn6 cuboctahedra; edges with eight Sn(2,2)Zr6Sn6 cuboctahedra; faces with two equivalent Zr(2)Zr6Sn6 cuboctahedra; faces with two equivalent Sn(1)Zr6Sn6 cuboctahedra; faces with six Zr(1,1)Zr6Sn6 cuboctahedra; and faces with ten Sn(2,2)Zr6Sn6 cuboctahedra. In the second Zr site, Zr(1) is bonded to two equivalent Zr(2); four Zr(1,1); two equivalent Sn(1); and four Sn(2,2) atoms to form distorted ZrZr6Sn6 cuboctahedra that share corners with four equivalent Sn(1)Zr6Sn6 cuboctahedra; corners with fourteen Zr(1,1)Zr6Sn6 cuboctahedra; edges with two equivalent Sn(1)Zr6Sn6 cuboctahedra; edges with four Zr(1,1)Zr6Sn6 cuboctahedra; edges with four equivalent Zr(2)Zr6Sn6 cuboctahedra; edges with eight Sn(2,2)Zr6Sn6 cuboctahedra; faces with two equivalent Zr(2)Zr6Sn6 cuboctahedra; faces with two equivalent Sn(1)Zr6Sn6 cuboctahedra; faces with six Zr(1,1)Zr6Sn6 cuboctahedra; and faces with ten Sn(2,2)Zr6Sn6 cuboctahedra. In the third Zr site, Zr(2) is bonded to six Zr(1,1) and six Sn(2,2) atoms to form distorted ZrZr6Sn6 cuboctahedra that share corners with six equivalent Zr(2)Zr6Sn6 cuboctahedra; corners with twelve Sn(2,2)Zr6Sn6 cuboctahedra; edges with six Sn(2,2)Zr6Sn6 cuboctahedra; edges with twelve Zr(1,1)Zr6Sn6 cuboctahedra; faces with two equivalent Zr(2)Zr6Sn6 cuboctahedra; faces with six Zr(1,1)Zr6Sn6 cuboctahedra; faces with six equivalent Sn(1)Zr6Sn6 cuboctahedra; and faces with six Sn(2,2)Zr6Sn6 cuboctahedra. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to six Zr(1,1) and six Sn(2,2) atoms to form distorted SnZr6Sn6 cuboctahedra that share corners with six equivalent Sn(1)Zr6Sn6 cuboctahedra; corners with twelve Zr(1,1)Zr6Sn6 cuboctahedra; edges with six Zr(1,1)Zr6Sn6 cuboctahedra; edges with twelve Sn(2,2)Zr6Sn6 cuboctahedra; faces with two equivalent Sn(1)Zr6Sn6 cuboctahedra; faces with six Zr(1,1)Zr6Sn6 cuboctahedra; faces with six equivalent Zr(2)Zr6Sn6 cuboctahedra; and faces with six Sn(2,2)Zr6Sn6 cuboctahedra. In the second Sn site, Sn(2) is bonded to two equivalent Zr(2); four equivalent Zr(1); two equivalent Sn(1); and four Sn(2,2) atoms to form distorted SnZr6Sn6 cuboctahedra that share corners with four equivalent Zr(2)Zr6Sn6 cuboctahedra; corners with fourteen Sn(2,2)Zr6Sn6 cuboctahedra; edges with two equivalent Zr(2)Zr6Sn6 cuboctahedra; edges with four equivalent Sn(1)Zr6Sn6 cuboctahedra; edges with four Sn(2,2)Zr6Sn6 cuboctahedra; edges with eight equivalent Zr(1)Zr6Sn6 cuboctahedra; faces with two equivalent Zr(2)Zr6Sn6 cuboctahedra; faces with two equivalent Sn(1)Zr6Sn6 cuboctahedra; faces with six Sn(2,2)Zr6Sn6 cuboctahedra; and faces with ten Zr(1,1)Zr6Sn6 cuboctahedra. In the third Sn site, Sn(2) is bonded to two equivalent Zr(2); four Zr(1,1); two equivalent Sn(1); and four equivalent Sn(2) atoms to form distorted SnZr6Sn6 cuboctahedra that share corners with four equivalent Zr(2)Zr6Sn6 cuboctahedra; corners with fourteen Sn(2,2)Zr6Sn6 cuboctahedra; edges with two equivalent Zr(2)Zr6Sn6 cuboctahedra; edges with four equivalent Sn(1)Zr6Sn6 cuboctahedra; edges with four equivalent Sn(2)Zr6Sn6 cuboctahedra; edges with eight Zr(1,1)Zr6Sn6 cuboctahedra; faces with two equivalent Zr(2)Zr6Sn6 cuboctahedra; faces with two equivalent Sn(1)Zr6Sn6 cuboctahedra; faces with six Sn(2,2)Zr6Sn6 cuboctahedra; and faces with ten Zr(1,1)Zr6Sn6 cuboctahedra.
ZrSn crystallizes in the hexagonal P-6m2 space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent Zr(2); four equivalent Zr(1); two equivalent Sn(1); and four Sn(2,2) atoms to form distorted ZrZr6Sn6 cuboctahedra that share corners with four equivalent Sn(1)Zr6Sn6 cuboctahedra; corners with fourteen Zr(1,1)Zr6Sn6 cuboctahedra; edges with two equivalent Sn(1)Zr6Sn6 cuboctahedra; edges with four equivalent Zr(1)Zr6Sn6 cuboctahedra; edges with four equivalent Zr(2)Zr6Sn6 cuboctahedra; edges with eight Sn(2,2)Zr6Sn6 cuboctahedra; faces with two equivalent Zr(2)Zr6Sn6 cuboctahedra; faces with two equivalent Sn(1)Zr6Sn6 cuboctahedra; faces with six Zr(1,1)Zr6Sn6 cuboctahedra; and faces with ten Sn(2,2)Zr6Sn6 cuboctahedra. Both Zr(1)-Zr(2) bond lengths are 3.21 Å. There are two shorter (3.20 Å) and two longer (3.21 Å) Zr(1)-Zr(1) bond lengths. Both Zr(1)-Sn(1) bond lengths are 3.20 Å. All Zr(1)-Sn(2,2) bond lengths are 3.20 Å. In the second Zr site, Zr(1) is bonded to two equivalent Zr(2); four Zr(1,1); two equivalent Sn(1); and four Sn(2,2) atoms to form distorted ZrZr6Sn6 cuboctahedra that share corners with four equivalent Sn(1)Zr6Sn6 cuboctahedra; corners with fourteen Zr(1,1)Zr6Sn6 cuboctahedra; edges with two equivalent Sn(1)Zr6Sn6 cuboctahedra; edges with four Zr(1,1)Zr6Sn6 cuboctahedra; edges with four equivalent Zr(2)Zr6Sn6 cuboctahedra; edges with eight Sn(2,2)Zr6Sn6 cuboctahedra; faces with two equivalent Zr(2)Zr6Sn6 cuboctahedra; faces with two equivalent Sn(1)Zr6Sn6 cuboctahedra; faces with six Zr(1,1)Zr6Sn6 cuboctahedra; and faces with ten Sn(2,2)Zr6Sn6 cuboctahedra. Both Zr(1)-Zr(2) bond lengths are 3.21 Å. There is one shorter (3.20 Å) and one longer (3.21 Å) Zr(1)-Zr(1) bond length. Both Zr(1)-Sn(1) bond lengths are 3.20 Å. All Zr(1)-Sn(2,2) bond lengths are 3.20 Å. In the third Zr site, Zr(2) is bonded to six Zr(1,1) and six Sn(2,2) atoms to form distorted ZrZr6Sn6 cuboctahedra that share corners with six equivalent Zr(2)Zr6Sn6 cuboctahedra; corners with twelve Sn(2,2)Zr6Sn6 cuboctahedra; edges with six Sn(2,2)Zr6Sn6 cuboctahedra; edges with twelve Zr(1,1)Zr6Sn6 cuboctahedra; faces with two equivalent Zr(2)Zr6Sn6 cuboctahedra; faces with six Zr(1,1)Zr6Sn6 cuboctahedra; faces with six equivalent Sn(1)Zr6Sn6 cuboctahedra; and faces with six Sn(2,2)Zr6Sn6 cuboctahedra. All Zr(2)-Sn(2,2) bond lengths are 3.20 Å. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to six Zr(1,1) and six Sn(2,2) atoms to form distorted SnZr6Sn6 cuboctahedra that share corners with six equivalent Sn(1)Zr6Sn6 cuboctahedra; corners with twelve Zr(1,1)Zr6Sn6 cuboctahedra; edges with six Zr(1,1)Zr6Sn6 cuboctahedra; edges with twelve Sn(2,2)Zr6Sn6 cuboctahedra; faces with two equivalent Sn(1)Zr6Sn6 cuboctahedra; faces with six Zr(1,1)Zr6Sn6 cuboctahedra; faces with six equivalent Zr(2)Zr6Sn6 cuboctahedra; and faces with six Sn(2,2)Zr6Sn6 cuboctahedra. All Sn(1)-Sn(2,2) bond lengths are 3.22 Å. In the second Sn site, Sn(2) is bonded to two equivalent Zr(2); four equivalent Zr(1); two equivalent Sn(1); and four Sn(2,2) atoms to form distorted SnZr6Sn6 cuboctahedra that share corners with four equivalent Zr(2)Zr6Sn6 cuboctahedra; corners with fourteen Sn(2,2)Zr6Sn6 cuboctahedra; edges with two equivalent Zr(2)Zr6Sn6 cuboctahedra; edges with four equivalent Sn(1)Zr6Sn6 cuboctahedra; edges with four Sn(2,2)Zr6Sn6 cuboctahedra; edges with eight equivalent Zr(1)Zr6Sn6 cuboctahedra; faces with two equivalent Zr(2)Zr6Sn6 cuboctahedra; faces with two equivalent Sn(1)Zr6Sn6 cuboctahedra; faces with six Sn(2,2)Zr6Sn6 cuboctahedra; and faces with ten Zr(1,1)Zr6Sn6 cuboctahedra. There are two shorter (3.16 Å) and two longer (3.25 Å) Sn(2)-Sn(2,2) bond lengths. In the third Sn site, Sn(2) is bonded to two equivalent Zr(2); four Zr(1,1); two equivalent Sn(1); and four equivalent Sn(2) atoms to form distorted SnZr6Sn6 cuboctahedra that share corners with four equivalent Zr(2)Zr6Sn6 cuboctahedra; corners with fourteen Sn(2,2)Zr6Sn6 cuboctahedra; edges with two equivalent Zr(2)Zr6Sn6 cuboctahedra; edges with four equivalent Sn(1)Zr6Sn6 cuboctahedra; edges with four equivalent Sn(2)Zr6Sn6 cuboctahedra; edges with eight Zr(1,1)Zr6Sn6 cuboctahedra; faces with two equivalent Zr(2)Zr6Sn6 cuboctahedra; faces with two equivalent Sn(1)Zr6Sn6 cuboctahedra; faces with six Sn(2,2)Zr6Sn6 cuboctahedra; and faces with ten Zr(1,1)Zr6Sn6 cuboctahedra.