Materials Data on BaSO4 by Materials Project

Abstract

BaSO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.29 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are four 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 single-bond geometry to three equivalent Ba2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one S6+ atom.