Materials Data on TaPd3 by Materials Project

Abstract

Pd3Ta is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded to twelve Pd atoms to form TaPd12 cuboctahedra that share corners with twelve TaPd12 cuboctahedra, edges with eighteen PdTa4Pd8 cuboctahedra, faces with six equivalent TaPd12 cuboctahedra, and faces with twelve PdTa4Pd8 cuboctahedra. There are six shorter (2.78 Å) and six longer (2.82 Å) Ta–Pd bond lengths. In the second Ta site, Ta is bonded to twelve Pd atoms to form TaPd12 cuboctahedra that share corners with six equivalent PdTa4Pd8 cuboctahedra, corners with nine TaPd12 cuboctahedra, edges with nine PdTa4Pd8 cuboctahedra, faces with three equivalent PdTa4Pd8 cuboctahedra, and faces with seven TaPd12 cuboctahedra. There are a spread of Ta–Pd bond distances ranging from 2.76–2.98 Å. In the third Ta site, Ta is bonded to twelve Pd atoms to form TaPd12 cuboctahedra that share corners with six equivalent TaPd12 cuboctahedra, corners with six equivalent PdTa4Pd8 cuboctahedra, edges with twelve PdTa4Pd8 cuboctahedra, faces with eight TaPd12 cuboctahedra, and faces with nine PdTa4Pd8 cuboctahedra. There are six shorter (2.78 Å) and six longer (2.81 Å) Ta–Pd bond lengths. There are four 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 TaPd12 cuboctahedra, edges with twelve PdTa4Pd8 cuboctahedra, faces with four TaPd12 cuboctahedra, and faces with fourteen PdTa4Pd8 cuboctahedra. Both Pd–Ta bond lengths are 2.81 Å. There are a spread of Pd–Pd bond distances ranging from 2.77–2.82 Å. In the second Pd site, Pd is bonded to four Ta and eight Pd atoms to form distorted PdTa4Pd8 cuboctahedra that share corners with four TaPd12 cuboctahedra, corners with ten equivalent PdTa4Pd8 cuboctahedra, edges with six TaPd12 cuboctahedra, edges with eight PdTa4Pd8 cuboctahedra, faces with four TaPd12 cuboctahedra, and faces with ten PdTa4Pd8 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.78–2.82 Å. In the third Pd site, Pd is bonded in a distorted see-saw-like geometry to four Ta and two equivalent Pd atoms. In the fourth 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 TaPd12 cuboctahedra, edges with twelve PdTa4Pd8 cuboctahedra, faces with four TaPd12 cuboctahedra, and faces with fourteen PdTa4Pd8 cuboctahedra. There are one shorter (2.77 Å) and one longer (2.80 Å) Pd–Pd bond lengths.