Li6PS5I crystallizes in the cubic F-43m space group. The structure consists of four hydriodic acid atoms inside a Li6PS5 framework. In the Li6PS5 framework, Li(1) is bonded in a trigonal planar geometry to one S(2) and two equivalent S(1) atoms. P(1) is bonded in a tetrahedral geometry to four equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(2) is bonded to six equivalent Li(1) atoms to form corner-sharing SLi6 octahedra. In the second S site, S(1) is bonded to three equivalent Li(1) and one P(1) atom to form SLi3P tetrahedra that share corners with three equivalent S(2)Li6 octahedra and corners with six equivalent S(1)Li3P tetrahedra. The corner-sharing octahedral tilt angles are 54°.
Li6PS5I crystallizes in the cubic F-43m space group. The structure consists of four hydriodic acid atoms inside a Li6PS5 framework. In the Li6PS5 framework, Li(1) is bonded in a trigonal planar geometry to one S(2) and two equivalent S(1) atoms. The Li(1)-S(2) bond length is 2.35 Å. Both Li(1)-S(1) bond lengths are 2.44 Å. P(1) is bonded in a tetrahedral geometry to four equivalent S(1) atoms. All P(1)-S(1) bond lengths are 2.06 Å. There are two inequivalent S sites. In the first S site, S(2) is bonded to six equivalent Li(1) atoms to form corner-sharing SLi6 octahedra. In the second S site, S(1) is bonded to three equivalent Li(1) and one P(1) atom to form SLi3P tetrahedra that share corners with three equivalent S(2)Li6 octahedra and corners with six equivalent S(1)Li3P tetrahedra. The corner-sharing octahedral tilt angles are 54°.