Materials Data on Li2BPd3 by Materials Project

Abstract

Li2Pd3B crystallizes in the cubic P4_332 space group. The structure is three-dimensional. Li is bonded to three equivalent Li and nine equivalent Pd atoms to form distorted LiLi3Pd9 cuboctahedra that share corners with fifteen equivalent LiLi3Pd9 cuboctahedra, edges with three equivalent BPd6 octahedra, faces with ten equivalent LiLi3Pd9 cuboctahedra, and faces with four equivalent BPd6 octahedra. All Li–Li bond lengths are 2.60 Å. There are a spread of Li–Pd bond distances ranging from 2.76–2.88 Å. Pd is bonded in a 8-coordinate geometry to six equivalent Li and two equivalent B atoms. Both Pd–B bond lengths are 2.16 Å. B is bonded to six equivalent Pd atoms to form distorted BPd6 octahedra that share corners with six equivalent BPd6 octahedra, edges with six equivalent LiLi3Pd9 cuboctahedra, and faces with eight equivalent LiLi3Pd9 cuboctahedra. The corner-sharing octahedral tilt angles are 28°.