Materials Data on BaTeS3O2 by Materials Project

Abstract

BaTeS3O2 crystallizes in the orthorhombic Pbcm space group. The structure is two-dimensional and consists of one BaTeS3O2 sheet oriented in the (0, 1, 0) direction. Ba2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.74 Å) and two longer (2.75 Å) Ba–O bond lengths. Te4+ is bonded in a distorted trigonal non-coplanar geometry to three S+0.67- atoms. There are one shorter (2.30 Å) and two longer (2.62 Å) Te–S bond lengths. There are two inequivalent S+0.67- sites. In the first S+0.67- site, S+0.67- is bonded in a distorted single-bond geometry to one Te4+ and one O2- atom. The S–O bond length is 1.58 Å. In the second S+0.67- site, S+0.67- is bonded in a distorted single-bond geometry to one Te4+ atom. O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one S+0.67- atom.