Materials Data on ZnPd3 by Materials Project

Abstract

Pd3Zn 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 Zn atoms to form distorted PdZn4Pd8 cuboctahedra that share corners with twelve equivalent PdZn4Pd8 cuboctahedra, edges with eight equivalent ZnPd12 cuboctahedra, edges with sixteen PdZn4Pd8 cuboctahedra, faces with four equivalent ZnPd12 cuboctahedra, and faces with fourteen PdZn4Pd8 cuboctahedra. There are four shorter (2.77 Å) and four longer (2.80 Å) Pd–Pd bond lengths. All Pd–Zn bond lengths are 2.77 Å. In the second Pd site, Pd is bonded to eight equivalent Pd and four equivalent Zn atoms to form distorted PdZn4Pd8 cuboctahedra that share corners with four equivalent PdZn4Pd8 cuboctahedra, corners with eight equivalent ZnPd12 cuboctahedra, edges with twenty-four PdZn4Pd8 cuboctahedra, faces with six equivalent ZnPd12 cuboctahedra, and faces with twelve PdZn4Pd8 cuboctahedra. All Pd–Zn bond lengths are 2.80 Å. Zn is bonded to twelve Pd atoms to form ZnPd12 cuboctahedra that share corners with four equivalent ZnPd12 cuboctahedra, corners with eight equivalent PdZn4Pd8 cuboctahedra, edges with eight equivalent ZnPd12 cuboctahedra, edges with sixteen equivalent PdZn4Pd8 cuboctahedra, faces with four equivalent ZnPd12 cuboctahedra, and faces with fourteen PdZn4Pd8 cuboctahedra.