Materials Data on BaH4(BrO)2 by Materials Project

Abstract

BaH4(OBr)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to four equivalent O2- and six equivalent Br1- atoms. There are two shorter (2.83 Å) and two longer (2.94 Å) Ba–O bond lengths. There are a spread of Ba–Br bond distances ranging from 3.42–3.57 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a water-like geometry to two equivalent Ba2+ and two H1+ atoms. Br1- is bonded in a 1-coordinate geometry to three equivalent Ba2+ atoms.