Materials Data on LiFeS2 by Materials Project

Abstract

LiFeS2 is Caswellsilverite-like structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with six equivalent FeS6 octahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent FeS6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Li–S bond lengths are 2.57 Å. Fe3+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with six equivalent LiS6 octahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent FeS6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Fe–S bond lengths are 2.31 Å. S2- is bonded to three equivalent Li1+ and three equivalent Fe3+ atoms to form a mixture of edge and corner-sharing SLi3Fe3 octahedra. The corner-sharing octahedral tilt angles are 0°.