Materials Data on SrLiBS3 by Materials Project

Abstract

LiSrBS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form corner-sharing LiS6 octahedra. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of Li–S bond distances ranging from 2.46–3.10 Å. Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.03–3.26 Å. B3+ is bonded in a trigonal planar geometry to three S2- atoms. There is two shorter (1.83 Å) and one longer (1.84 Å) B–S bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Li1+, three equivalent Sr2+, and one B3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Li1+, two equivalent Sr2+, and one B3+ atom.