Materials Data on Li10Fe4S9 by Materials Project

Abstract

Li10Fe4S9 crystallizes in the tetragonal P4_2/nmc 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 FeS4 tetrahedra, corners with eight LiS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with four LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.51 Å. In the second Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with eight equivalent LiS4 tetrahedra, and edges with six LiS4 tetrahedra. There are two shorter (2.41 Å) and two longer (2.43 Å) Li–S bond lengths. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with five equivalent FeS4 tetrahedra, corners with ten LiS4 tetrahedra, and edges with two equivalent LiS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.35–2.40 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Li1+ and two equivalent Fe2+ atoms to form distorted SLi4Fe2 octahedra that share corners with two equivalent SLi4Fe2 octahedra, corners with two equivalent SLi6Fe pentagonal bipyramids, corners with two equivalent SFe4 tetrahedra, edges with two equivalent SLi4Fe2 octahedra, and edges with four equivalent SLi6Fe pentagonal bipyramids. The corner-sharing octahedral tilt angles are 69°. In the second S2- site, S2- is bonded to six Li1+ and one Fe2+ atom to form distorted SLi6Fe pentagonal bipyramids that share corners with two equivalent SLi4Fe2 octahedra, a cornercorner with one SFe4 tetrahedra, edges with four equivalent SLi4Fe2 octahedra, and edges with five equivalent SLi6Fe pentagonal bipyramids. The corner-sharing octahedral tilt angles are 55°. In the third S2- site, S2- is bonded to four equivalent Fe2+ atoms to form SFe4 tetrahedra that share corners with eight equivalent SLi4Fe2 octahedra and corners with four equivalent SLi6Fe pentagonal bipyramids. The corner-sharing octahedral tilt angles are 66°.