Materials Data on LiFeS2 by Materials Project

Abstract

LiFeS2 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m 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 FeS6 octahedra, edges with six equivalent LiS6 octahedra, and faces with two equivalent FeS6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are two shorter (2.57 Å) and four longer (2.59 Å) Li–S bond lengths. Fe3+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with twelve equivalent LiS6 octahedra, edges with six equivalent FeS6 octahedra, and faces with two equivalent LiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are two shorter (2.30 Å) and four longer (2.31 Å) Fe–S bond lengths. S2- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent Fe3+ atoms.