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CaSn3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca is bonded to twelve equivalent Sn atoms to form a mixture of face and corner-sharing CaSn12 cuboctahedra. All Ca–Sn bond lengths are 3.38 Å. Sn is bonded in a distorted square co-planar geometry to four equivalent Ca atoms.
Ca2Sn is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to four equivalent Sn atoms to form a mixture of corner and edge-sharing CaSn4 tetrahedra. There are three shorter (3.16 Å) and one longer (3.26 Å) Ca–Sn bond lengths. In the second Ca site, Ca is bonded in a 5-coordinate geometry to five equivalent Sn atoms. There are a spread of Ca–Sn bond distances ranging from 3.35–3.69 Å. Sn is bonded in a 9-coordinate geometry to nine Ca atoms.
CaSn crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca is bonded in a 5-coordinate geometry to seven equivalent Sn atoms. There are a spread of Ca–Sn bond distances ranging from 3.25–3.51 Å. Sn is bonded in a 9-coordinate geometry to seven equivalent Ca and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.95 Å.
Ca2Sn is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded to four equivalent Sn atoms to form a mixture of edge and corner-sharing CaSn4 tetrahedra. All Ca–Sn bond lengths are 3.28 Å. Sn is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.
Ca5Sn3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to five Sn atoms to form a mixture of distorted edge, corner, and face-sharing CaSn5 trigonal bipyramids. There are a spread of Ca–Sn bond distances ranging from 3.20–3.44 Å. In the second Ca site, Ca is bonded in a square co-planar geometry to four equivalent Sn atoms. All Ca–Sn bond lengths are 3.21 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to eight Ca and one Sn atom. The Sn–Sn bond length is 2.89 Å. In the second Sn site, Sn is bonded in a 8-coordinate geometry to eight equivalent Ca atoms.