Materials Data on LiZnPS4 by Materials Project

Abstract

LiZnPS4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with four equivalent PS4 tetrahedra. All Li–S bond lengths are 2.46 Å. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent LiS4 tetrahedra and corners with four equivalent PS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. P5+ is bonded to four equivalent S2- atoms to form PS4 tetrahedra that share corners with four equivalent LiS4 tetrahedra and corners with four equivalent ZnS4 tetrahedra. All P–S bond lengths are 2.06 Å. S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom.