Materials Data on Li6FeS4 by Materials Project

Abstract

Li6FeS4 crystallizes in the tetragonal P-4m2 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 LiS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with twelve LiS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with four LiS4 tetrahedra. There are two shorter (2.47 Å) and two longer (2.52 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four FeS4 tetrahedra, corners with eight equivalent LiS4 tetrahedra, and edges with six LiS4 tetrahedra. There are two shorter (2.45 Å) and two longer (2.46 Å) Li–S bond lengths. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four FeS4 tetrahedra, corners with eight equivalent LiS4 tetrahedra, and edges with six LiS4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.47 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 twelve LiS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with four LiS4 tetrahedra. There are two shorter (2.48 Å) and two longer (2.49 Å) Li–S bond lengths. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with sixteen LiS4 tetrahedra and edges with four equivalent LiS4 tetrahedra. All Fe–S bond lengths are 2.36 Å. In the second Fe2+ site, Fe2+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with sixteen LiS4 tetrahedra and edges with four equivalent LiS4 tetrahedra. All Fe–S bond lengths are 2.38 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to six Li1+ and one Fe2+ atom to form a mixture of distorted edge and corner-sharing SLi6Fe pentagonal bipyramids. In the second S2- site, S2- is bonded to six Li1+ and one Fe2+ atom to form a mixture of distorted edge and corner-sharing SLi6Fe pentagonal bipyramids.