Zr3Sn is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to four equivalent Zr(1), four equivalent Zr(2), and four equivalent Sn(1) atoms to form distorted ZrZr8Sn4 cuboctahedra that share corners with four equivalent Sn(1)Zr12 cuboctahedra, corners with ten equivalent Zr(1)Zr8Sn4 cuboctahedra, edges with six equivalent Zr(1)Zr8Sn4 cuboctahedra, edges with six equivalent Sn(1)Zr12 cuboctahedra, faces with four equivalent Sn(1)Zr12 cuboctahedra, and faces with twelve equivalent Zr(1)Zr8Sn4 cuboctahedra. In the second Zr site, Zr(2) is bonded in a distorted see-saw-like geometry to eight equivalent Zr(1) and four equivalent Sn(1) atoms. Sn(1) is bonded to four equivalent Zr(2) and eight equivalent Zr(1) atoms to form SnZr12 cuboctahedra that share corners with two equivalent Sn(1)Zr12 cuboctahedra, corners with eight equivalent Zr(1)Zr8Sn4 cuboctahedra, edges with six equivalent Sn(1)Zr12 cuboctahedra, edges with twelve equivalent Zr(1)Zr8Sn4 cuboctahedra, faces with six equivalent Sn(1)Zr12 cuboctahedra, and faces with eight equivalent Zr(1)Zr8Sn4 cuboctahedra.
Zr3Sn is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to four equivalent Zr(1), four equivalent Zr(2), and four equivalent Sn(1) atoms to form distorted ZrZr8Sn4 cuboctahedra that share corners with four equivalent Sn(1)Zr12 cuboctahedra, corners with ten equivalent Zr(1)Zr8Sn4 cuboctahedra, edges with six equivalent Zr(1)Zr8Sn4 cuboctahedra, edges with six equivalent Sn(1)Zr12 cuboctahedra, faces with four equivalent Sn(1)Zr12 cuboctahedra, and faces with twelve equivalent Zr(1)Zr8Sn4 cuboctahedra. There are a spread of Zr(1)-Zr(1) bond distances ranging from 3.05-3.08 Å. There are a spread of Zr(1)-Zr(2) bond distances ranging from 3.17-3.31 Å. There are a spread of Zr(1)-Sn(1) bond distances ranging from 3.16-3.33 Å. In the second Zr site, Zr(2) is bonded in a distorted see-saw-like geometry to eight equivalent Zr(1) and four equivalent Sn(1) atoms. There are two shorter (3.06 Å) and two longer (3.09 Å) Zr(2)-Sn(1) bond lengths. Sn(1) is bonded to four equivalent Zr(2) and eight equivalent Zr(1) atoms to form SnZr12 cuboctahedra that share corners with two equivalent Sn(1)Zr12 cuboctahedra, corners with eight equivalent Zr(1)Zr8Sn4 cuboctahedra, edges with six equivalent Sn(1)Zr12 cuboctahedra, edges with twelve equivalent Zr(1)Zr8Sn4 cuboctahedra, faces with six equivalent Sn(1)Zr12 cuboctahedra, and faces with eight equivalent Zr(1)Zr8Sn4 cuboctahedra.