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PdTa is gamma CuTi structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ta is bonded in a 10-coordinate geometry to six equivalent Pd atoms. There are a spread of Ta–Pd bond distances ranging from 2.72–3.11 Å. Pd is bonded in a 10-coordinate geometry to six equivalent Ta and four equivalent Pd atoms. All Pd–Pd bond lengths are 2.84 Å.
PdTa crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded to six equivalent Ta and six Pd atoms to form distorted TaTa6Pd6 cuboctahedra that share corners with twelve TaTa6Pd6 cuboctahedra, edges with twelve TaTa6Pd6 cuboctahedra, edges with twelve PdTa6Pd6 cuboctahedra, faces with six equivalent TaTa6Pd6 cuboctahedra, and faces with twelve PdTa6Pd6 cuboctahedra. All Ta–Ta bond lengths are 2.88 Å. All Ta–Pd bond lengths are 2.86 Å. In the second Ta site, Ta is bonded to ten equivalent Ta and six Pd atoms to form distorted TaTa10Pd6 cuboctahedra that share corners with ten PdTa6Pd6 cuboctahedra, corners with twelve TaTa6Pd6 cuboctahedra, edges with eight PdTa6Pd6 cuboctahedra, edges with sixteen TaTa6Pd6 cuboctahedra, faces with sixteen equivalent TaTa10Pd6 cuboctahedra, and faces with eighteen PdTa6Pd6 cuboctahedra. There are a spread of Ta–Ta bond distances ranging from 2.88–5.75 Å. All Ta–Pd bond lengths are 2.86 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded to six equivalent Ta and six equivalent Pd atoms to form distorted PdTa6Pd6 cuboctahedra that share corners with twelve PdTa6Pd6 cuboctahedra, edges with twelve equivalent TaTa6Pd6 cuboctahedra, edges with twelve PdTa6Pd6 cuboctahedra, faces with six equivalent PdTa6Pd6 cuboctahedra, and faces with twelve equivalent TaTa6Pd6 cuboctahedra. All Pd–Pd bond lengths are 2.88 Å. In the second Pd site, Pd is bonded to six Ta and six equivalent Pd atoms to form distorted PdTa6Pd6 cuboctahedra that share corners with five equivalent TaTa10Pd6 cuboctahedra, corners with twelve PdTa6Pd6 cuboctahedra, edges with ten TaTa6Pd6 cuboctahedra, edges with twelve PdTa6Pd6 cuboctahedra, faces with six equivalent PdTa6Pd6 cuboctahedra, and faces with fifteen TaTa6Pd6 cuboctahedra. All Pd–Ta bond lengths are 2.86 Å. All Pd–Pd bond lengths are 2.88 Å. In the third Pd site, Pd is bonded to six Ta and six equivalent Pd atoms to form distorted PdTa6Pd6 cuboctahedra that share corners with five equivalent TaTa10Pd6 cuboctahedra, corners with twelve PdTa6Pd6 cuboctahedra, edges with ten TaTa6Pd6 cuboctahedra, edges with twelve PdTa6Pd6 cuboctahedra, faces with six equivalent PdTa6Pd6 cuboctahedra, and faces with fifteen TaTa6Pd6 cuboctahedra. All Pd–Pd bond lengths are 2.88 Å.