Materials Data on CdPd3 by Materials Project

Abstract

Pd3Cd is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc 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 Cd atoms to form distorted PdCd4Pd8 cuboctahedra that share corners with four equivalent CdPd12 cuboctahedra, corners with fourteen equivalent PdCd4Pd8 cuboctahedra, edges with six equivalent CdPd12 cuboctahedra, edges with twelve PdCd4Pd8 cuboctahedra, faces with four equivalent CdPd12 cuboctahedra, and faces with sixteen PdCd4Pd8 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.83–2.90 Å. There are two shorter (2.86 Å) and two longer (2.87 Å) Pd–Cd bond lengths. In the second Pd site, Pd is bonded to eight equivalent Pd and four equivalent Cd atoms to form distorted PdCd4Pd8 cuboctahedra that share corners with four equivalent CdPd12 cuboctahedra, corners with fourteen PdCd4Pd8 cuboctahedra, edges with six equivalent CdPd12 cuboctahedra, edges with twelve equivalent PdCd4Pd8 cuboctahedra, faces with four equivalent CdPd12 cuboctahedra, and faces with sixteen PdCd4Pd8 cuboctahedra. There are two shorter (2.86 Å) and two longer (2.87 Å) Pd–Cd bond lengths. Cd is bonded to twelve Pd atoms to form CdPd12 cuboctahedra that share corners with six equivalent CdPd12 cuboctahedra, corners with twelve PdCd4Pd8 cuboctahedra, edges with eighteen PdCd4Pd8 cuboctahedra, faces with eight equivalent CdPd12 cuboctahedra, and faces with twelve PdCd4Pd8 cuboctahedra.