Materials Data on Li(NiS)2 by Materials Project

Abstract

Li(NiS)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with twelve equivalent NiS4 tetrahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent NiS4 tetrahedra. All Li–S bond lengths are 2.63 Å. Ni+1.50+ is bonded to four equivalent S2- atoms to form NiS4 tetrahedra that share corners with six equivalent LiS6 octahedra, corners with six equivalent NiS4 tetrahedra, edges with three equivalent LiS6 octahedra, and edges with three equivalent NiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–54°. There are three shorter (2.22 Å) and one longer (2.25 Å) Ni–S bond lengths. S2- is bonded to three equivalent Li1+ and four equivalent Ni+1.50+ atoms to form a mixture of distorted corner and edge-sharing SLi3Ni4 pentagonal bipyramids.