Materials Data on Li4FeS3 by Materials Project
Li4FeS3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.43–2.61 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.51 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.49–2.58 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Li–S bond distances ranging from 2.40–2.50 Å. Fe2+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.22 Å) and one longer (2.24 Å) Fe–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Li1+ and one Fe2+ atom to form a mixture of distorted edge and corner-sharing SLi5Fe pentagonal pyramids. In the second S2- site, S2- is bonded to five Li1+ and one Fe2+ atom to form a mixture of distorted edge and corner-sharing SLi5Fe pentagonal pyramids. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Fe2+ atom.