Materials Data on BaTeH3(S2O3)2 by Materials Project

Abstract

(BaH2Te(S2O3)2)2H2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four hydrogen molecules and two BaH2Te(S2O3)2 ribbons oriented in the (0, 1, 0) direction. In each BaH2Te(S2O3)2 ribbon, Ba2+ is bonded in a 5-coordinate geometry to two H1+ and five O2- atoms. There are one shorter (3.03 Å) and one longer (3.07 Å) Ba–H bond lengths. There are a spread of Ba–O bond distances ranging from 2.64–2.81 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ atom. Te1- is bonded in a distorted T-shaped geometry to two S2+ and one O2- atom. There are one shorter (2.40 Å) and one longer (2.42 Å) Te–S bond lengths. The Te–O bond length is 2.91 Å. There are four inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.47 Å. In the second S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.49 Å. In the third S2+ site, S2+ is bonded in a single-bond geometry to one Te1- atom. In the fourth S2+ site, S2+ is bonded in a single-bond geometry to one Te1- atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Te1- and one S2+ atom.