Materials Data on BaB2S3O13 by Materials Project

Abstract

BaB2S3O13 crystallizes in the orthorhombic Pnma 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 2.73–3.01 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with three SO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.52 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.44–1.54 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.44–1.54 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ 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 distorted single-bond geometry to one Ba2+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two equivalent B3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom.