Materials Data on Li2Fe2S3 by Materials Project

Abstract

Li2Fe2S3 is Aluminum carbonitride-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with five LiS4 tetrahedra, and an edgeedge with one LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.39–2.47 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with three equivalent LiS4 tetrahedra, corners with five equivalent FeS4 tetrahedra, and edges with two LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.43–2.55 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four S2- atoms to form distorted FeS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with nine LiS4 tetrahedra, and edges with two equivalent FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.30–2.39 Å. In the second Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to four S2- atoms. There are two shorter (2.36 Å) and two longer (2.42 Å) Fe–S bond lengths. In the third Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to four equivalent S2- atoms. There are two shorter (2.36 Å) and two longer (2.40 Å) Fe–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Fe2+ atoms. In the second S2- site, S2- is bonded in a distorted pentagonal planar geometry to three Li1+ and two Fe2+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two Li1+ and three equivalent Fe2+ atoms.