Materials Data on HIO3 by Materials Project

Abstract

HIO3 is alpha Niobium phosphide-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of four HIO3 clusters. H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.71 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.84 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one I5+ atom. The O–I bond length is 1.91 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one H1+ and one I5+ atom. The O–I bond length is 1.82 Å. I5+ is bonded in a 6-coordinate geometry to three O2- atoms.