Materials Data on Li2Fe(PS3)2 by Materials Project

Abstract

Li2FeP2S6 crystallizes in the trigonal P312 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with six equivalent FeS6 octahedra and faces with two equivalent LiS6 octahedra. The corner-sharing octahedral tilt angles are 43°. All Li–S bond lengths are 2.71 Å. In the second Li1+ site, Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share edges with three equivalent FeS6 octahedra and faces with two equivalent LiS6 octahedra. All Li–S bond lengths are 2.57 Å. Fe2+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with six equivalent LiS6 octahedra and edges with three equivalent LiS6 octahedra. The corner-sharing octahedral tilt angles are 43°. All Fe–S bond lengths are 2.35 Å. P4+ is bonded in a trigonal non-coplanar geometry to three equivalent S2- atoms. All P–S bond lengths are 2.06 Å. S2- is bonded to two Li1+, one Fe2+, and one P4+ atom to form a mixture of distorted edge and corner-sharing SLi2FeP trigonal pyramids.