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Zr3Sn crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Zr is bonded in a 6-coordinate geometry to two equivalent Zr and four equivalent Sn atoms. Both Zr–Zr bond lengths are 2.83 Å. All Zr–Sn bond lengths are 3.16 Å. Sn is bonded to twelve equivalent Zr atoms to form a mixture of face and edge-sharing SnZr12 cuboctahedra.
Zr3Sn is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to eight Zr and four equivalent Sn atoms to form distorted ZrZr8Sn4 cuboctahedra that share corners with four equivalent SnZr12 cuboctahedra, corners with ten equivalent ZrZr8Sn4 cuboctahedra, edges with six equivalent ZrZr8Sn4 cuboctahedra, edges with six equivalent SnZr12 cuboctahedra, faces with four equivalent SnZr12 cuboctahedra, and faces with twelve equivalent ZrZr8Sn4 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.06–3.32 Å. There are a spread of Zr–Sn bond distances ranging from 3.15–3.34 Å. In the second Zr site, Zr is bonded in a distorted see-saw-like geometry to eight equivalent Zr and four equivalent Sn atoms. There are two shorter (3.07 Å) and two longer (3.10 Å) Zr–Sn bond lengths. Sn is bonded to twelve Zr atoms to form SnZr12 cuboctahedra that share corners with two equivalent SnZr12 cuboctahedra, corners with eight equivalent ZrZr8Sn4 cuboctahedra, edges with six equivalent SnZr12 cuboctahedra, edges with twelve equivalent ZrZr8Sn4 cuboctahedra, faces with six equivalent SnZr12 cuboctahedra, and faces with eight equivalent ZrZr8Sn4 cuboctahedra.
Zr3Sn is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded to eight equivalent Zr and four equivalent Sn atoms to form distorted ZrZr8Sn4 cuboctahedra that share corners with four equivalent SnZr12 cuboctahedra, corners with fourteen equivalent ZrZr8Sn4 cuboctahedra, edges with six equivalent SnZr12 cuboctahedra, edges with twelve equivalent ZrZr8Sn4 cuboctahedra, faces with four equivalent SnZr12 cuboctahedra, and faces with sixteen equivalent ZrZr8Sn4 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.14–3.19 Å. There are two shorter (3.16 Å) and two longer (3.18 Å) Zr–Sn bond lengths. Sn is bonded to twelve equivalent Zr atoms to form SnZr12 cuboctahedra that share corners with six equivalent SnZr12 cuboctahedra, corners with twelve equivalent ZrZr8Sn4 cuboctahedra, edges with eighteen equivalent ZrZr8Sn4 cuboctahedra, faces with eight equivalent SnZr12 cuboctahedra, and faces with twelve equivalent ZrZr8Sn4 cuboctahedra.