Materials Data on HI3O8 by Materials Project

Abstract

HI3O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.71 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two I5+ atoms. There is one shorter (1.97 Å) and one longer (2.02 Å) O–I bond length. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one I5+ atom. The O–I bond length is 1.81 Å. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two I5+ atoms. There are one shorter (1.87 Å) and one longer (2.34 Å) O–I bond lengths. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three I5+ atoms. There are a spread of O–I bond distances ranging from 1.85–2.67 Å. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two I5+ atoms. There are one shorter (1.81 Å) and one longer (2.45 Å) O–I bond lengths. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one I5+ atom. The O–I bond length is 1.92 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.80 Å. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.54 Å) O–I bond lengths. There are three inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a distorted octahedral geometry to six O2- atoms. In the second I5+ site, I5+ is bonded in a 5-coordinate geometry to five O2- atoms. In the third I5+ site, I5+ is bonded in a 5-coordinate geometry to three O2- atoms.