Materials Data on NaH4IO2 by Materials Project

Abstract

NaH4O2I crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one NaH4O2I sheet oriented in the (0, 0, 1) direction. Na1+ is bonded to four O2- and two equivalent I1- atoms to form distorted edge-sharing NaI2O4 octahedra. There are a spread of Na–O bond distances ranging from 2.38–2.48 Å. Both Na–I bond lengths are 3.26 Å. There are four 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. In the third 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 fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. I1- is bonded in an L-shaped geometry to two equivalent Na1+ atoms.