DOE OSTI2020
Pd3Cd 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 Cd atoms to form distorted PdCd4Pd8 cuboctahedra that share corners with twelve equivalent PdCd4Pd8 cuboctahedra, edges with eight equivalent CdPd12 cuboctahedra, edges with sixteen PdCd4Pd8 cuboctahedra, faces with four equivalent CdPd12 cuboctahedra, and faces with fourteen PdCd4Pd8 cuboctahedra. There are four shorter (2.86 Å) and four longer (2.87 Å) Pd–Pd bond lengths. All Pd–Cd bond lengths are 2.86 Å. 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 PdCd4Pd8 cuboctahedra, corners with eight equivalent CdPd12 cuboctahedra, edges with twenty-four PdCd4Pd8 cuboctahedra, faces with six equivalent CdPd12 cuboctahedra, and faces with twelve PdCd4Pd8 cuboctahedra. All Pd–Cd bond lengths are 2.87 Å. Cd is bonded to twelve Pd atoms to form CdPd12 cuboctahedra that share corners with four equivalent CdPd12 cuboctahedra, corners with eight equivalent PdCd4Pd8 cuboctahedra, edges with eight equivalent CdPd12 cuboctahedra, edges with sixteen equivalent PdCd4Pd8 cuboctahedra, faces with four equivalent CdPd12 cuboctahedra, and faces with fourteen PdCd4Pd8 cuboctahedra.