Materials Data on BaH2Br2O7 by Materials Project

Abstract

BaH2O7Br2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.14 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Br5+ atom. The O–Br bond length is 1.69 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Br5+ atom. The O–Br bond length is 1.70 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Br5+ atom. The O–Br bond length is 1.68 Å. Br5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms.