Materials Data on Ta4(Pd3Rh)3 by Materials Project

Abstract

Ta4(RhPd3)3 is beta Cu3Ti-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded to six Rh and six equivalent Pd atoms to form TaPd6Rh6 cuboctahedra that share corners with twelve TaPd6Rh6 cuboctahedra, edges with eighteen PdTa4Pd8 cuboctahedra, faces with six equivalent TaPd9Rh3 cuboctahedra, and faces with six equivalent PdTa4Pd6Rh2 cuboctahedra. All Ta–Rh bond lengths are 2.79 Å. All Ta–Pd bond lengths are 2.80 Å. In the second Ta site, Ta is bonded to twelve Pd atoms to form TaPd12 cuboctahedra that share corners with twelve TaPd6Rh6 cuboctahedra, edges with eighteen PdTa4Pd8 cuboctahedra, faces with six equivalent TaPd9Rh3 cuboctahedra, and faces with twelve PdTa4Pd8 cuboctahedra. There are six shorter (2.79 Å) and six longer (2.80 Å) Ta–Pd bond lengths. In the third Ta site, Ta is bonded to three Rh and nine Pd atoms to form TaPd9Rh3 cuboctahedra that share corners with six equivalent TaPd9Rh3 cuboctahedra, corners with twelve equivalent PdTa4Pd6Rh2 cuboctahedra, edges with twelve PdTa4Pd8 cuboctahedra, faces with eight TaPd6Rh6 cuboctahedra, and faces with nine PdTa4Pd8 cuboctahedra. All Ta–Rh bond lengths are 2.68 Å. There are six shorter (2.80 Å) and three longer (2.93 Å) Ta–Pd bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 12-coordinate geometry to four Ta, four Rh, and four equivalent Pd atoms. There are two shorter (2.78 Å) and two longer (2.81 Å) Rh–Rh bond lengths. All Rh–Pd bond lengths are 2.79 Å. In the second Rh site, Rh is bonded in a 12-coordinate geometry to four Ta, four equivalent Rh, and four equivalent Pd atoms. All Rh–Pd bond lengths are 2.79 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four Ta and eight Pd atoms to form distorted PdTa4Pd8 cuboctahedra that share corners with six equivalent PdTa4Pd8 cuboctahedra, edges with eight TaPd6Rh6 cuboctahedra, edges with twelve PdTa4Pd8 cuboctahedra, faces with four TaPd12 cuboctahedra, and faces with fourteen PdTa4Pd8 cuboctahedra. There are two shorter (2.78 Å) and six longer (2.81 Å) Pd–Pd bond lengths. In the second Pd site, Pd is bonded to four Ta, two Rh, and six Pd atoms to form distorted PdTa4Pd6Rh2 cuboctahedra that share corners with four equivalent TaPd9Rh3 cuboctahedra, corners with fourteen equivalent PdTa4Pd6Rh2 cuboctahedra, edges with six TaPd6Rh6 cuboctahedra, edges with eight PdTa4Pd8 cuboctahedra, faces with four TaPd6Rh6 cuboctahedra, and faces with eleven PdTa4Pd8 cuboctahedra. There are two shorter (2.77 Å) and two longer (2.81 Å) Pd–Pd bond lengths.