Materials Data on HgPd3 by Materials Project

Abstract

Pd3Hg is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pd is bonded to eight equivalent Pd and four equivalent Hg atoms to form PdHg4Pd8 cuboctahedra that share corners with four equivalent HgPd12 cuboctahedra, corners with fourteen equivalent PdHg4Pd8 cuboctahedra, edges with six equivalent HgPd12 cuboctahedra, edges with twelve equivalent PdHg4Pd8 cuboctahedra, faces with four equivalent HgPd12 cuboctahedra, and faces with sixteen equivalent PdHg4Pd8 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.84–2.91 Å. There are two shorter (2.87 Å) and two longer (2.89 Å) Pd–Hg bond lengths. Hg is bonded to twelve equivalent Pd atoms to form HgPd12 cuboctahedra that share corners with six equivalent HgPd12 cuboctahedra, corners with twelve equivalent PdHg4Pd8 cuboctahedra, edges with eighteen equivalent PdHg4Pd8 cuboctahedra, faces with eight equivalent HgPd12 cuboctahedra, and faces with twelve equivalent PdHg4Pd8 cuboctahedra.