Materials Data on KLiZnS2 by Materials Project

Abstract

KLiZnS2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All K–S bond lengths are 3.44 Å. Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with four equivalent LiS4 tetrahedra and edges with four equivalent ZnS4 tetrahedra. All Li–S bond lengths are 2.41 Å. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and edges with four equivalent LiS4 tetrahedra. All Zn–S bond lengths are 2.41 Å. S2- is bonded in a 4-coordinate geometry to four equivalent K1+, two equivalent Li1+, and two equivalent Zn2+ atoms.