Materials Data on HgPd3 by Materials Project

Abstract

Pd3Hg is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded to eight Pd and four equivalent Hg atoms to form PdHg4Pd8 cuboctahedra that share corners with twelve equivalent PdHg4Pd8 cuboctahedra, edges with eight equivalent HgPd12 cuboctahedra, edges with sixteen PdHg4Pd8 cuboctahedra, faces with four equivalent HgPd12 cuboctahedra, and faces with fourteen PdHg4Pd8 cuboctahedra. There are four shorter (2.86 Å) and four longer (2.89 Å) Pd–Pd bond lengths. All Pd–Hg bond lengths are 2.86 Å. In the second Pd site, Pd is bonded to eight equivalent Pd and four equivalent Hg atoms to form PdHg4Pd8 cuboctahedra that share corners with four equivalent PdHg4Pd8 cuboctahedra, corners with eight equivalent HgPd12 cuboctahedra, edges with twenty-four PdHg4Pd8 cuboctahedra, faces with six equivalent HgPd12 cuboctahedra, and faces with twelve PdHg4Pd8 cuboctahedra. All Pd–Hg bond lengths are 2.89 Å. Hg is bonded to twelve Pd atoms to form HgPd12 cuboctahedra that share corners with four equivalent HgPd12 cuboctahedra, corners with eight equivalent PdHg4Pd8 cuboctahedra, edges with eight equivalent HgPd12 cuboctahedra, edges with sixteen equivalent PdHg4Pd8 cuboctahedra, faces with four equivalent HgPd12 cuboctahedra, and faces with fourteen PdHg4Pd8 cuboctahedra.