Materials Data on NaH3O2 by Materials Project

Abstract

NaOHH2O crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two NaOHH2O sheets oriented in the (0, 0, 1) direction. Na1+ is bonded in a 3-coordinate geometry to two H1+ and four O2- atoms. There are one shorter (2.45 Å) and one longer (2.60 Å) Na–H bond lengths. There are a spread of Na–O bond distances ranging from 2.33–2.42 Å. There are three 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 distorted single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 1.02 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 1.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Na1+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms.