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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.
Ta3Pd is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded to eight Ta and four equivalent Pd atoms to form distorted TaTa8Pd4 cuboctahedra that share corners with twelve equivalent TaTa8Pd4 cuboctahedra, edges with eight equivalent TaTa8Pd4 cuboctahedra, edges with eight equivalent PdTa12 cuboctahedra, faces with four equivalent PdTa12 cuboctahedra, and faces with ten equivalent TaTa8Pd4 cuboctahedra. There are four shorter (2.87 Å) and four longer (2.95 Å) Ta–Ta bond lengths. All Ta–Pd bond lengths are 2.95 Å. In the second Ta site, Ta is bonded in a distorted square co-planar geometry to eight equivalent Ta and four equivalent Pd atoms. All Ta–Pd bond lengths are 2.87 Å. Pd is bonded to twelve Ta atoms to form PdTa12 cuboctahedra that share corners with four equivalent PdTa12 cuboctahedra, edges with eight equivalent PdTa12 cuboctahedra, edges with sixteen equivalent TaTa8Pd4 cuboctahedra, faces with four equivalent PdTa12 cuboctahedra, and faces with eight equivalent TaTa8Pd4 cuboctahedra.
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.