Materials Data on PaPd3 by Materials Project

Abstract

PaPd3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pa is bonded to twelve Pd atoms to form PaPd12 cuboctahedra that share corners with six equivalent PaPd12 cuboctahedra, corners with twelve equivalent PdPa4Pd8 cuboctahedra, edges with eighteen PdPa4Pd8 cuboctahedra, faces with eight equivalent PaPd12 cuboctahedra, and faces with twelve PdPa4Pd8 cuboctahedra. There are six shorter (2.87 Å) and six longer (3.04 Å) Pa–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Pa and eight Pd atoms to form distorted PdPa4Pd8 cuboctahedra that share corners with four equivalent PaPd12 cuboctahedra, corners with fourteen PdPa4Pd8 cuboctahedra, edges with six equivalent PaPd12 cuboctahedra, edges with twelve PdPa4Pd8 cuboctahedra, faces with four equivalent PaPd12 cuboctahedra, and faces with sixteen PdPa4Pd8 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.83–3.02 Å. In the second Pd site, Pd is bonded to four equivalent Pa and eight equivalent Pd atoms to form distorted PdPa4Pd8 cuboctahedra that share corners with four equivalent PaPd12 cuboctahedra, corners with fourteen PdPa4Pd8 cuboctahedra, edges with six equivalent PaPd12 cuboctahedra, edges with twelve equivalent PdPa4Pd8 cuboctahedra, faces with four equivalent PaPd12 cuboctahedra, and faces with sixteen PdPa4Pd8 cuboctahedra.