Materials Data on BaS3 by Materials Project

Abstract

BaS3 crystallizes in the orthorhombic P2_12_12 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 ten S+0.67- atoms. There are a spread of Ba–S bond distances ranging from 3.23–3.41 Å. In the second Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight S+0.67- atoms. There are a spread of Ba–S bond distances ranging from 3.32–3.39 Å. There are three inequivalent S+0.67- sites. In the first S+0.67- site, S+0.67- is bonded in a 5-coordinate geometry to four Ba2+ and one S+0.67- atom. The S–S bond length is 2.10 Å. In the second S+0.67- site, S+0.67- is bonded in a 2-coordinate geometry to one Ba2+ and two S+0.67- atoms. The S–S bond length is 2.10 Å. In the third S+0.67- site, S+0.67- is bonded in a 5-coordinate geometry to four Ba2+ and one S+0.67- atom.