DOE OSTI2020
Pd3I is alpha bismuth trifluoride 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 I atoms to form distorted PdPd8I4 cuboctahedra that share corners with twelve equivalent PdPd8I4 cuboctahedra, edges with eight equivalent IPd12 cuboctahedra, edges with sixteen PdPd8I4 cuboctahedra, faces with four equivalent IPd12 cuboctahedra, and faces with fourteen PdPd8I4 cuboctahedra. There are four shorter (2.89 Å) and four longer (3.04 Å) Pd–Pd bond lengths. All Pd–I bond lengths are 2.89 Å. In the second Pd site, Pd is bonded to eight equivalent Pd and four equivalent I atoms to form PdPd8I4 cuboctahedra that share corners with four equivalent PdPd8I4 cuboctahedra, corners with eight equivalent IPd12 cuboctahedra, edges with twenty-four PdPd8I4 cuboctahedra, faces with six equivalent IPd12 cuboctahedra, and faces with twelve PdPd8I4 cuboctahedra. All Pd–I bond lengths are 3.04 Å. I is bonded to twelve Pd atoms to form IPd12 cuboctahedra that share corners with four equivalent IPd12 cuboctahedra, corners with eight equivalent PdPd8I4 cuboctahedra, edges with eight equivalent IPd12 cuboctahedra, edges with sixteen equivalent PdPd8I4 cuboctahedra, faces with four equivalent IPd12 cuboctahedra, and faces with fourteen PdPd8I4 cuboctahedra.