Materials Data on Li(NiP)2 by Materials Project

Abstract

Li(NiP)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li1+ is bonded to eight equivalent P+2.50- atoms to form LiP8 hexagonal bipyramids that share corners with sixteen equivalent NiP4 tetrahedra, edges with four equivalent LiP8 hexagonal bipyramids, edges with eight equivalent NiP4 tetrahedra, and faces with four equivalent LiP8 hexagonal bipyramids. All Li–P bond lengths are 2.88 Å. Ni2+ is bonded to four equivalent P+2.50- atoms to form NiP4 tetrahedra that share corners with eight equivalent LiP8 hexagonal bipyramids, corners with four equivalent NiP4 tetrahedra, edges with four equivalent LiP8 hexagonal bipyramids, and edges with four equivalent NiP4 tetrahedra. All Ni–P bond lengths are 2.24 Å. P+2.50- is bonded in a 9-coordinate geometry to four equivalent Li1+, four equivalent Ni2+, and one P+2.50- atom. The P–P bond length is 2.16 Å.