Materials Data on Li6PS5Cl by Materials Project

Li6PS5Cl crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four hydrochloric acid molecules and one Li6PS5 framework. In the Li6PS5 framework, Li1+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.33 Å) and two longer (2.42 Å) Li–S bond lengths. P5+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All P–S bond lengths are 2.06 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to six equivalent Li1+ atoms to form corner-sharing SLi6 octahedra. In the second S2- site, S2- is bonded to three equivalent Li1+ and one P5+ atom to form SLi3P tetrahedra that share corners with three equivalent SLi6 octahedra and corners with six equivalent SLi3P tetrahedra. The corner-sharing octahedral tilt angles are 54°.