Materials Data on Ba3SiS5 by Materials Project

Abstract

Ba3SiS5 crystallizes in the orthorhombic Pnma 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 eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.11–3.47 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.27–3.58 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.12 Å) and one longer (2.14 Å) Si–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to six Ba2+ atoms to form distorted corner-sharing SBa6 octahedra. The corner-sharing octahedra tilt angles range from 29–42°. In the second S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and one Si4+ atom.