Materials Data on KLiMnS2 by Materials Project
KLiMnS2 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 3.49 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 MnS4 tetrahedra. All Li–S bond lengths are 2.43 Å. Mn2+ is bonded to four equivalent S2- atoms to form MnS4 tetrahedra that share corners with four equivalent MnS4 tetrahedra and edges with four equivalent LiS4 tetrahedra. All Mn–S bond lengths are 2.43 Å. S2- is bonded in a 4-coordinate geometry to four equivalent K1+, two equivalent Li1+, and two equivalent Mn2+ atoms.