Materials Data on BaS5O8 by Materials Project

Abstract

BaS2O8(S)3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of six hydrogen sulfide molecules and one BaS2O8 sheet oriented in the (0, 0, 1) direction. In the BaS2O8 sheet, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–2.96 Å. There are two inequivalent S+2.80+ sites. In the first S+2.80+ site, S+2.80+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. In the second S+2.80+ site, S+2.80+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.48 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S+2.80+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S+2.80+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S+2.80+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S+2.80+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S+2.80+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S+2.80+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ atom.