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TaPd2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ta is bonded to ten equivalent Pd atoms to form a mixture of distorted edge and face-sharing TaPd10 cuboctahedra. There are eight shorter (2.80 Å) and two longer (2.85 Å) Ta–Pd bond lengths. Pd is bonded to five equivalent Ta atoms to form a mixture of distorted edge, face, and corner-sharing PdTa5 cuboctahedra.
Pd3Ta is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ta is bonded to twelve Pd atoms to form TaPd12 cuboctahedra that share corners with four equivalent TaPd12 cuboctahedra, edges with eight equivalent TaPd12 cuboctahedra, edges with sixteen equivalent PdTa4Pd8 cuboctahedra, faces with four equivalent TaPd12 cuboctahedra, and faces with eight equivalent PdTa4Pd8 cuboctahedra. There are four shorter (2.78 Å) and eight longer (2.82 Å) Ta–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted square co-planar geometry to four equivalent Ta and eight equivalent Pd atoms. All Pd–Pd bond lengths are 2.82 Å. In the second Pd site, Pd is bonded to four equivalent Ta and eight Pd atoms to form distorted PdTa4Pd8 cuboctahedra that share corners with twelve equivalent PdTa4Pd8 cuboctahedra, edges with eight equivalent TaPd12 cuboctahedra, edges with eight equivalent PdTa4Pd8 cuboctahedra, faces with four equivalent TaPd12 cuboctahedra, and faces with ten equivalent PdTa4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.78 Å.
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.