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BaPd2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to twelve equivalent Pd atoms. All Ba–Pd bond lengths are 3.37 Å. Pd is bonded to six equivalent Ba and six equivalent Pd atoms to form a mixture of edge, face, and corner-sharing PdBa6Pd6 cuboctahedra. All Pd–Pd bond lengths are 2.88 Å.
Ba2Pd is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to four equivalent Pd atoms to form a mixture of edge and corner-sharing BaPd4 tetrahedra. There are a spread of Ba–Pd bond distances ranging from 3.36–3.53 Å. In the second Ba site, Ba is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pd atoms. There are one shorter (3.25 Å) and two longer (3.43 Å) Ba–Pd bond lengths. Pd is bonded in a 7-coordinate geometry to seven Ba atoms.