ZrSn crystallizes in the orthorhombic Pmmn space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent Zr(3), four equivalent Zr(2), two equivalent Sn(2), and four equivalent Sn(1) atoms to form distorted ZrZr6Sn6 cuboctahedra that share corners with two equivalent Zr(3)Zr6Sn6 cuboctahedra, corners with eight equivalent Sn(2)Zr6Sn6 cuboctahedra, corners with eight equivalent Sn(1)Zr7Sn5 cuboctahedra, edges with two equivalent Zr(1)Zr6Sn6 cuboctahedra, edges with four equivalent Sn(2)Zr6Sn6 cuboctahedra, edges with four equivalent Sn(1)Zr7Sn5 cuboctahedra, edges with eight equivalent Zr(2)Zr5Sn7 cuboctahedra, faces with two equivalent Zr(1)Zr6Sn6 cuboctahedra, faces with four equivalent Zr(2)Zr5Sn7 cuboctahedra, faces with four equivalent Zr(3)Zr6Sn6 cuboctahedra, faces with four equivalent Sn(1)Zr7Sn5 cuboctahedra, and faces with six equivalent Sn(2)Zr6Sn6 cuboctahedra. In the second Zr site, Zr(2) is bonded to one Zr(2), two equivalent Zr(1), two equivalent Zr(3), three equivalent Sn(1), and four equivalent Sn(2) atoms to form distorted ZrZr5Sn7 cuboctahedra that share corners with four equivalent Zr(2)Zr5Sn7 cuboctahedra, corners with four equivalent Zr(3)Zr6Sn6 cuboctahedra, corners with four equivalent Sn(2)Zr6Sn6 cuboctahedra, corners with six equivalent Sn(1)Zr7Sn5 cuboctahedra, edges with two equivalent Zr(3)Zr6Sn6 cuboctahedra, edges with two equivalent Sn(1)Zr7Sn5 cuboctahedra, edges with four equivalent Zr(2)Zr5Sn7 cuboctahedra, edges with four equivalent Zr(1)Zr6Sn6 cuboctahedra, edges with six equivalent Sn(2)Zr6Sn6 cuboctahedra, faces with two equivalent Zr(1)Zr6Sn6 cuboctahedra, faces with two equivalent Zr(3)Zr6Sn6 cuboctahedra, faces with four equivalent Sn(2)Zr6Sn6 cuboctahedra, faces with five equivalent Zr(2)Zr5Sn7 cuboctahedra, and faces with seven equivalent Sn(1)Zr7Sn5 cuboctahedra. In the third Zr site, Zr(3) is bonded to two equivalent Zr(1), four equivalent Zr(2), two equivalent Sn(2), and four equivalent Sn(1) atoms to form distorted ZrZr6Sn6 cuboctahedra that share corners with two equivalent Zr(1)Zr6Sn6 cuboctahedra, corners with eight equivalent Zr(2)Zr5Sn7 cuboctahedra, corners with eight equivalent Sn(2)Zr6Sn6 cuboctahedra, edges with two equivalent Zr(3)Zr6Sn6 cuboctahedra, edges with four equivalent Zr(2)Zr5Sn7 cuboctahedra, edges with four equivalent Sn(2)Zr6Sn6 cuboctahedra, edges with eight equivalent Sn(1)Zr7Sn5 cuboctahedra, faces with two equivalent Zr(3)Zr6Sn6 cuboctahedra, faces with four equivalent Zr(2)Zr5Sn7 cuboctahedra, faces with four equivalent Zr(1)Zr6Sn6 cuboctahedra, faces with four equivalent Sn(1)Zr7Sn5 cuboctahedra, and faces with six equivalent Sn(2)Zr6Sn6 cuboctahedra. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to two equivalent Zr(1), two equivalent Zr(3), three equivalent Zr(2), one Sn(1), and four equivalent Sn(2) atoms to form distorted SnZr7Sn5 cuboctahedra that share corners with four equivalent Zr(1)Zr6Sn6 cuboctahedra, corners with four equivalent Sn(2)Zr6Sn6 cuboctahedra, corners with four equivalent Sn(1)Zr7Sn5 cuboctahedra, corners with six equivalent Zr(2)Zr5Sn7 cuboctahedra, edges with two equivalent Zr(2)Zr5Sn7 cuboctahedra, edges with two equivalent Zr(1)Zr6Sn6 cuboctahedra, edges with four equivalent Zr(3)Zr6Sn6 cuboctahedra, edges with four equivalent Sn(1)Zr7Sn5 cuboctahedra, edges with six equivalent Sn(2)Zr6Sn6 cuboctahedra, faces with two equivalent Zr(1)Zr6Sn6 cuboctahedra, faces with two equivalent Zr(3)Zr6Sn6 cuboctahedra, faces with four equivalent Sn(2)Zr6Sn6 cuboctahedra, faces with five equivalent Sn(1)Zr7Sn5 cuboctahedra, and faces with seven equivalent Zr(2)Zr5Sn7 cuboctahedra. In the second Sn site, Sn(2) is bonded to one Zr(1), one Zr(3), four equivalent Zr(2), two equivalent Sn(2), and four equivalent Sn(1) atoms to form distorted SnZr6Sn6 cuboctahedra that share corners with two equivalent Sn(2)Zr6Sn6 cuboctahedra, corners with four equivalent Zr(2)Zr5Sn7 cuboctahedra, corners with four equivalent Zr(1)Zr6Sn6 cuboctahedra, corners with four equivalent Zr(3)Zr6Sn6 cuboctahedra, corners with four equivalent Sn(1)Zr7Sn5 cuboctahedra, edges with two equivalent Zr(1)Zr6Sn6 cuboctahedra, edges with two equivalent Zr(3)Zr6Sn6 cuboctahedra, edges with two equivalent Sn(2)Zr6Sn6 cuboctahedra, edges with six equivalent Zr(2)Zr5Sn7 cuboctahedra, edges with six equivalent Sn(1)Zr7Sn5 cuboctahedra, faces with three equivalent Zr(1)Zr6Sn6 cuboctahedra, faces with three equivalent Zr(3)Zr6Sn6 cuboctahedra, faces with four equivalent Zr(2)Zr5Sn7 cuboctahedra, faces with four equivalent Sn(1)Zr7Sn5 cuboctahedra, and faces with six equivalent Sn(2)Zr6Sn6 cuboctahedra.
ZrSn crystallizes in the orthorhombic Pmmn space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent Zr(3), four equivalent Zr(2), two equivalent Sn(2), and four equivalent Sn(1) atoms to form distorted ZrZr6Sn6 cuboctahedra that share corners with two equivalent Zr(3)Zr6Sn6 cuboctahedra, corners with eight equivalent Sn(2)Zr6Sn6 cuboctahedra, corners with eight equivalent Sn(1)Zr7Sn5 cuboctahedra, edges with two equivalent Zr(1)Zr6Sn6 cuboctahedra, edges with four equivalent Sn(2)Zr6Sn6 cuboctahedra, edges with four equivalent Sn(1)Zr7Sn5 cuboctahedra, edges with eight equivalent Zr(2)Zr5Sn7 cuboctahedra, faces with two equivalent Zr(1)Zr6Sn6 cuboctahedra, faces with four equivalent Zr(2)Zr5Sn7 cuboctahedra, faces with four equivalent Zr(3)Zr6Sn6 cuboctahedra, faces with four equivalent Sn(1)Zr7Sn5 cuboctahedra, and faces with six equivalent Sn(2)Zr6Sn6 cuboctahedra. Both Zr(1)-Zr(3) bond lengths are 3.27 Å. All Zr(1)-Zr(2) bond lengths are 3.21 Å. Both Zr(1)-Sn(2) bond lengths are 3.16 Å. There are two shorter (3.15 Å) and two longer (3.25 Å) Zr(1)-Sn(1) bond lengths. In the second Zr site, Zr(2) is bonded to one Zr(2), two equivalent Zr(1), two equivalent Zr(3), three equivalent Sn(1), and four equivalent Sn(2) atoms to form distorted ZrZr5Sn7 cuboctahedra that share corners with four equivalent Zr(2)Zr5Sn7 cuboctahedra, corners with four equivalent Zr(3)Zr6Sn6 cuboctahedra, corners with four equivalent Sn(2)Zr6Sn6 cuboctahedra, corners with six equivalent Sn(1)Zr7Sn5 cuboctahedra, edges with two equivalent Zr(3)Zr6Sn6 cuboctahedra, edges with two equivalent Sn(1)Zr7Sn5 cuboctahedra, edges with four equivalent Zr(2)Zr5Sn7 cuboctahedra, edges with four equivalent Zr(1)Zr6Sn6 cuboctahedra, edges with six equivalent Sn(2)Zr6Sn6 cuboctahedra, faces with two equivalent Zr(1)Zr6Sn6 cuboctahedra, faces with two equivalent Zr(3)Zr6Sn6 cuboctahedra, faces with four equivalent Sn(2)Zr6Sn6 cuboctahedra, faces with five equivalent Zr(2)Zr5Sn7 cuboctahedra, and faces with seven equivalent Sn(1)Zr7Sn5 cuboctahedra. The Zr(2)-Zr(2) bond length is 3.14 Å. There is one shorter (3.19 Å) and one longer (3.24 Å) Zr(2)-Zr(3) bond length. There is one shorter (3.19 Å) and two longer (3.25 Å) Zr(2)-Sn(1) bond lengths. There are a spread of Zr(2)-Sn(2) bond distances ranging from 3.18-3.25 Å. In the third Zr site, Zr(3) is bonded to two equivalent Zr(1), four equivalent Zr(2), two equivalent Sn(2), and four equivalent Sn(1) atoms to form distorted ZrZr6Sn6 cuboctahedra that share corners with two equivalent Zr(1)Zr6Sn6 cuboctahedra, corners with eight equivalent Zr(2)Zr5Sn7 cuboctahedra, corners with eight equivalent Sn(2)Zr6Sn6 cuboctahedra, edges with two equivalent Zr(3)Zr6Sn6 cuboctahedra, edges with four equivalent Zr(2)Zr5Sn7 cuboctahedra, edges with four equivalent Sn(2)Zr6Sn6 cuboctahedra, edges with eight equivalent Sn(1)Zr7Sn5 cuboctahedra, faces with two equivalent Zr(3)Zr6Sn6 cuboctahedra, faces with four equivalent Zr(2)Zr5Sn7 cuboctahedra, faces with four equivalent Zr(1)Zr6Sn6 cuboctahedra, faces with four equivalent Sn(1)Zr7Sn5 cuboctahedra, and faces with six equivalent Sn(2)Zr6Sn6 cuboctahedra. Both Zr(3)-Sn(2) bond lengths are 3.15 Å. All Zr(3)-Sn(1) bond lengths are 3.22 Å. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to two equivalent Zr(1), two equivalent Zr(3), three equivalent Zr(2), one Sn(1), and four equivalent Sn(2) atoms to form distorted SnZr7Sn5 cuboctahedra that share corners with four equivalent Zr(1)Zr6Sn6 cuboctahedra, corners with four equivalent Sn(2)Zr6Sn6 cuboctahedra, corners with four equivalent Sn(1)Zr7Sn5 cuboctahedra, corners with six equivalent Zr(2)Zr5Sn7 cuboctahedra, edges with two equivalent Zr(2)Zr5Sn7 cuboctahedra, edges with two equivalent Zr(1)Zr6Sn6 cuboctahedra, edges with four equivalent Zr(3)Zr6Sn6 cuboctahedra, edges with four equivalent Sn(1)Zr7Sn5 cuboctahedra, edges with six equivalent Sn(2)Zr6Sn6 cuboctahedra, faces with two equivalent Zr(1)Zr6Sn6 cuboctahedra, faces with two equivalent Zr(3)Zr6Sn6 cuboctahedra, faces with four equivalent Sn(2)Zr6Sn6 cuboctahedra, faces with five equivalent Sn(1)Zr7Sn5 cuboctahedra, and faces with seven equivalent Zr(2)Zr5Sn7 cuboctahedra. The Sn(1)-Sn(1) bond length is 3.09 Å. There are a spread of Sn(1)-Sn(2) bond distances ranging from 3.19-3.27 Å. In the second Sn site, Sn(2) is bonded to one Zr(1), one Zr(3), four equivalent Zr(2), two equivalent Sn(2), and four equivalent Sn(1) atoms to form distorted SnZr6Sn6 cuboctahedra that share corners with two equivalent Sn(2)Zr6Sn6 cuboctahedra, corners with four equivalent Zr(2)Zr5Sn7 cuboctahedra, corners with four equivalent Zr(1)Zr6Sn6 cuboctahedra, corners with four equivalent Zr(3)Zr6Sn6 cuboctahedra, corners with four equivalent Sn(1)Zr7Sn5 cuboctahedra, edges with two equivalent Zr(1)Zr6Sn6 cuboctahedra, edges with two equivalent Zr(3)Zr6Sn6 cuboctahedra, edges with two equivalent Sn(2)Zr6Sn6 cuboctahedra, edges with six equivalent Zr(2)Zr5Sn7 cuboctahedra, edges with six equivalent Sn(1)Zr7Sn5 cuboctahedra, faces with three equivalent Zr(1)Zr6Sn6 cuboctahedra, faces with three equivalent Zr(3)Zr6Sn6 cuboctahedra, faces with four equivalent Zr(2)Zr5Sn7 cuboctahedra, faces with four equivalent Sn(1)Zr7Sn5 cuboctahedra, and faces with six equivalent Sn(2)Zr6Sn6 cuboctahedra. Both Sn(2)-Sn(2) bond lengths are 3.21 Å.