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Ta3Sn crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ta is bonded in a 6-coordinate geometry to two equivalent Ta and four equivalent Sn atoms. Both Ta–Ta bond lengths are 2.66 Å. All Ta–Sn bond lengths are 2.98 Å. Sn is bonded to twelve equivalent Ta atoms to form a mixture of face and edge-sharing SnTa12 cuboctahedra.
TaSn2 is Khatyrkite-like structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Ta is bonded in a 10-coordinate geometry to two equivalent Ta and eight Sn atoms. Both Ta–Ta bond lengths are 2.86 Å. There are a spread of Ta–Sn bond distances ranging from 2.89–2.99 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Ta atoms. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Ta atoms.
TaSn3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ta is bonded to twelve equivalent Sn atoms to form TaSn12 cuboctahedra that share corners with six equivalent TaSn12 cuboctahedra, corners with twelve equivalent SnTa4Sn8 cuboctahedra, edges with eighteen equivalent SnTa4Sn8 cuboctahedra, faces with eight equivalent TaSn12 cuboctahedra, and faces with twelve equivalent SnTa4Sn8 cuboctahedra. There are six shorter (3.15 Å) and six longer (3.21 Å) Ta–Sn bond lengths. Sn is bonded to four equivalent Ta and eight equivalent Sn atoms to form distorted SnTa4Sn8 cuboctahedra that share corners with four equivalent TaSn12 cuboctahedra, corners with fourteen equivalent SnTa4Sn8 cuboctahedra, edges with six equivalent TaSn12 cuboctahedra, edges with twelve equivalent SnTa4Sn8 cuboctahedra, faces with four equivalent TaSn12 cuboctahedra, and faces with sixteen equivalent SnTa4Sn8 cuboctahedra. There are a spread of Sn–Sn bond distances ranging from 3.00–3.30 Å.
Ta2Sn3 crystallizes in the orthorhombic F222 space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Ta and six Sn atoms. Both Ta–Ta bond lengths are 2.88 Å. There are a spread of Ta–Sn bond distances ranging from 2.83–2.95 Å. In the second Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Ta and six Sn atoms. There are a spread of Ta–Sn bond distances ranging from 2.87–2.99 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to four Ta atoms. In the second Sn site, Sn is bonded in a 7-coordinate geometry to four Ta and three Sn atoms. There are one shorter (2.87 Å) and two longer (2.98 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a distorted hexagonal planar geometry to four Ta and two equivalent Sn atoms.