Materials Data on Li3Pd by Materials Project

Abstract

Li3Pd is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 12-coordinate geometry to four equivalent Li and four equivalent Pd atoms. All Li–Li bond lengths are 2.74 Å. All Li–Pd bond lengths are 2.74 Å. In the second Li site, Li is bonded to eight equivalent Li and four equivalent Pd atoms to form distorted LiLi8Pd4 cuboctahedra that share corners with four equivalent LiLi8Pd4 cuboctahedra, corners with eight equivalent PdLi12 cuboctahedra, edges with eight equivalent LiLi8Pd4 cuboctahedra, faces with four equivalent LiLi8Pd4 cuboctahedra, and faces with six equivalent PdLi12 cuboctahedra. All Li–Pd bond lengths are 2.80 Å. Pd is bonded to twelve Li atoms to form PdLi12 cuboctahedra that share corners with four equivalent PdLi12 cuboctahedra, corners with eight equivalent LiLi8Pd4 cuboctahedra, edges with eight equivalent PdLi12 cuboctahedra, faces with four equivalent PdLi12 cuboctahedra, and faces with six equivalent LiLi8Pd4 cuboctahedra.