Materials Data on Ba3GaS4Cl by Materials Project

Abstract

Ba3GaS4Cl 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 7-coordinate geometry to six S2- and two equivalent Cl1- atoms. There are a spread of Ba–S bond distances ranging from 3.07–3.25 Å. There are one shorter (3.17 Å) and one longer (3.76 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven S2- and two equivalent Cl1- atoms. There are a spread of Ba–S bond distances ranging from 3.27–3.66 Å. There are one shorter (3.34 Å) and one longer (3.45 Å) Ba–Cl bond lengths. Ga3+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.25 Å) and two longer (2.29 Å) Ga–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ga3+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Ba2+ and one Ga3+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ga3+ atom. Cl1- is bonded in a 5-coordinate geometry to six Ba2+ atoms.