Materials Data on LiNiP by Materials Project

Abstract

LiNiP is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Li1+ is bonded to five equivalent P3- atoms to form distorted LiP5 trigonal bipyramids that share corners with twelve equivalent NiP4 tetrahedra, corners with four equivalent LiP5 trigonal bipyramids, edges with four equivalent NiP4 tetrahedra, and edges with eight equivalent LiP5 trigonal bipyramids. There are one shorter (2.57 Å) and four longer (2.73 Å) Li–P bond lengths. Ni2+ is bonded to four equivalent P3- atoms to form NiP4 tetrahedra that share corners with four equivalent NiP4 tetrahedra, corners with twelve equivalent LiP5 trigonal bipyramids, edges with four equivalent NiP4 tetrahedra, and edges with four equivalent LiP5 trigonal bipyramids. All Ni–P bond lengths are 2.26 Å. P3- is bonded in a 9-coordinate geometry to five equivalent Li1+ and four equivalent Ni2+ atoms.