Materials Data on BaSO2 by Materials Project

Abstract

BaSO2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.00 Å. S2+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.57 Å) and one longer (1.60 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one S2+ atom.