Materials Data on Na3Pd by Materials Project

Abstract

Na3Pd is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to four equivalent Na and four equivalent Pd atoms. All Na–Na bond lengths are 3.17 Å. All Na–Pd bond lengths are 3.17 Å. In the second Na site, Na is bonded to eight equivalent Na and four equivalent Pd atoms to form NaNa8Pd4 cuboctahedra that share corners with four equivalent NaNa8Pd4 cuboctahedra, corners with eight equivalent PdNa12 cuboctahedra, edges with eight equivalent NaNa8Pd4 cuboctahedra, faces with four equivalent NaNa8Pd4 cuboctahedra, and faces with six equivalent PdNa12 cuboctahedra. All Na–Pd bond lengths are 3.36 Å. Pd is bonded to twelve Na atoms to form PdNa12 cuboctahedra that share corners with four equivalent PdNa12 cuboctahedra, corners with eight equivalent NaNa8Pd4 cuboctahedra, edges with eight equivalent PdNa12 cuboctahedra, faces with four equivalent PdNa12 cuboctahedra, and faces with six equivalent NaNa8Pd4 cuboctahedra.