Materials Data on Li2Fe3S4 by Materials Project

Abstract

Li2Fe3S4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to five S2- atoms to form distorted LiS5 trigonal bipyramids that share corners with three equivalent FeS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, an edgeedge with one FeS4 tetrahedra, and edges with three equivalent LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.48–2.64 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Fe–S bond distances ranging from 2.29–2.58 Å. In the second Fe2+ site, Fe2+ is bonded to four S2- atoms to form distorted FeS4 tetrahedra that share corners with six equivalent LiS5 trigonal bipyramids and edges with two equivalent LiS5 trigonal bipyramids. There are two shorter (2.25 Å) and two longer (2.27 Å) Fe–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Li1+ and three Fe2+ atoms to form distorted SLi3Fe3 octahedra that share corners with ten SLi3Fe3 octahedra, edges with five SLi3Fe3 octahedra, and a faceface with one SLi2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 18–92°. In the second S2- site, S2- is bonded to two equivalent Li1+ and four Fe2+ atoms to form a mixture of distorted edge, face, and corner-sharing SLi2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 18–92°.