Materials Data on K6LiFe24S26Cl by Materials Project

Abstract

LiK6Fe24S26Cl crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to eight S and one Cl atom. There are four shorter (3.21 Å) and four longer (3.33 Å) K–S bond lengths. The K–Cl bond length is 2.98 Å. Li is bonded to six equivalent S atoms to form LiS6 octahedra that share corners with twenty-four equivalent FeS4 tetrahedra. All Li–S bond lengths are 2.53 Å. Fe is bonded to four S atoms to form FeS4 tetrahedra that share a cornercorner with one LiS6 octahedra, corners with five equivalent FeS4 tetrahedra, and edges with three equivalent FeS4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Fe–S bond distances ranging from 2.16–2.19 Å. There are three inequivalent S sites. In the first S site, S is bonded in a 5-coordinate geometry to one Li and four equivalent Fe atoms. In the second S site, S is bonded in a 6-coordinate geometry to three equivalent K and three equivalent Fe atoms. In the third S site, S is bonded in a 6-coordinate geometry to two equivalent K and four equivalent Fe atoms. Cl is bonded in an octahedral geometry to six equivalent K atoms.