Materials Data on Li15Pd4 by Materials Project

Abstract

Li15Pd4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to eight equivalent Li and four equivalent Pd atoms to form distorted LiLi8Pd4 cuboctahedra that share corners with eight equivalent PdLi12 cuboctahedra, edges with eight equivalent LiLi8Pd4 cuboctahedra, and faces with four equivalent PdLi12 cuboctahedra. There are four shorter (2.73 Å) and four longer (2.81 Å) Li–Li bond lengths. All Li–Pd bond lengths are 2.87 Å. In the second Li site, Li is bonded in a 3-coordinate geometry to two equivalent Li and three equivalent Pd atoms. There are a spread of Li–Pd bond distances ranging from 2.63–2.82 Å. Pd is bonded to twelve Li atoms to form distorted PdLi12 cuboctahedra that share corners with six equivalent LiLi8Pd4 cuboctahedra, edges with six equivalent PdLi12 cuboctahedra, faces with three equivalent LiLi8Pd4 cuboctahedra, and faces with five equivalent PdLi12 cuboctahedra.