Materials Data on Li2FeSnS4 by Materials Project

Abstract

Li2FeSnS4 is Stannite-like structured and crystallizes in the monoclinic Pc 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 four equivalent FeS4 tetrahedra, and corners with four equivalent SnS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.47–2.49 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent LiS4 tetrahedra, corners with four equivalent FeS4 tetrahedra, and corners with four equivalent SnS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.46–2.49 Å. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with four equivalent SnS4 tetrahedra and corners with eight LiS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.29–2.31 Å. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra and corners with eight LiS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.46–2.48 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two Li1+, one Fe2+, and one Sn4+ atom to form corner-sharing SLi2FeSn tetrahedra. In the second S2- site, S2- is bonded to two Li1+, one Fe2+, and one Sn4+ atom to form corner-sharing SLi2FeSn tetrahedra. In the third S2- site, S2- is bonded to two Li1+, one Fe2+, and one Sn4+ atom to form corner-sharing SLi2FeSn tetrahedra. In the fourth S2- site, S2- is bonded to two Li1+, one Fe2+, and one Sn4+ atom to form corner-sharing SLi2FeSn tetrahedra.