Materials Data on Li6NiCl8 by Materials Project

Abstract

Li6NiCl8 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent LiCl6 octahedra, edges with two equivalent NiCl6 octahedra, and edges with eight equivalent LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. All Li–Cl bond lengths are 2.57 Å. Ni2+ is bonded to six equivalent Cl1- atoms to form NiCl6 octahedra that share edges with twelve equivalent LiCl6 octahedra. All Ni–Cl bond lengths are 2.41 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to six equivalent Li1+ atoms to form ClLi6 octahedra that share corners with six equivalent ClLi6 octahedra and edges with twelve equivalent ClLi4Ni square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second Cl1- site, Cl1- is bonded to four equivalent Li1+ and one Ni2+ atom to form ClLi4Ni square pyramids that share corners with nine equivalent ClLi4Ni square pyramids, edges with four equivalent ClLi6 octahedra, and edges with four equivalent ClLi4Ni square pyramids.