Materials Data on BaH4O3 by Materials Project

Abstract

(BaH3O2)2H2O2 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of two water molecules and one BaH3O2 ribbon oriented in the (0, 1, 0) direction. In the BaH3O2 ribbon, Ba2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.85 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Ba2+ and one H1+ atom.