Materials Data on Ba3InS4Cl by Materials Project

Abstract

Ba3InS4Cl crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to six equivalent S2- and two equivalent Cl1- atoms. There are two shorter (3.06 Å) and four longer (3.36 Å) Ba–S bond lengths. Both Ba–Cl bond lengths are 3.21 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eight equivalent S2- and two equivalent Cl1- atoms. All Ba–S bond lengths are 3.56 Å. Both Ba–Cl bond lengths are 3.64 Å. In3+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All In–S bond lengths are 2.45 Å. S2- is bonded in a 6-coordinate geometry to five Ba2+ and one In3+ atom. Cl1- is bonded to six Ba2+ atoms to form distorted corner-sharing ClBa6 octahedra. The corner-sharing octahedra tilt angles range from 0–42°.