Materials Data on BaH2I2O7 by Materials Project

Abstract

BaH2O7I2 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 2.73–3.26 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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 I5+ atom. The O–I bond length is 1.83 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and one I5+ atom. The O–I bond length is 1.82 Å. I5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms.