Materials Data on Li6FeS4 by Materials Project

Abstract

Li6FeS4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with eight LiS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.62 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.43–3.01 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are one shorter (2.45 Å) and two longer (2.55 Å) Li–S bond lengths. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with eight LiS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.63 Å. In the fifth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with eight LiS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.63 Å. In the sixth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.44–3.03 Å. In the seventh Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with eight LiS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.62 Å. In the eighth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are one shorter (2.44 Å) and two longer (2.55 Å) Li–S bond lengths. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six LiS4 tetrahedra and edges with three LiS4 tetrahedra. All Fe–S bond lengths are 2.30 Å. In the second Fe2+ site, Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six LiS4 tetrahedra and edges with three LiS4 tetrahedra. There are one shorter (2.29 Å) and three longer (2.30 Å) Fe–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Fe2+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to seven Li1+ and one Fe2+ atom. In the third S2- site, S2- is bonded in a 7-coordinate geometry to six Li1+ and one Fe2+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Fe2+ atom. In the fifth S2- site, S2- is bonded in a 7-coordinate geometry to six Li1+ and one Fe2+ atom. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to seven Li1+ and one Fe2+ atom.