Materials Data on Li2FeS2 by Materials Project

Abstract

Li2FeS2 crystallizes in the monoclinic P2_1/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 LiS4 tetrahedra, corners with six equivalent FeS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.58 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.44–2.67 Å. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with six equivalent LiS4 tetrahedra, an edgeedge with one LiS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.30–2.40 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent Fe2+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent Fe2+ atoms.