Materials Data on BaS4O13 by Materials Project

Abstract

BaS4O13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.03 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.65 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form distorted corner-sharing SO4 tetrahedra. There is three shorter (1.44 Å) and one longer (1.87 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent S6+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms.