Materials Data on NaH3O2 by Materials Project

Abstract

NaOHH2O crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two NaOHH2O sheets oriented in the (0, 1, 0) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to two H1+ and four O2- atoms. There are one shorter (2.46 Å) and one longer (2.48 Å) Na–H bond lengths. There are a spread of Na–O bond distances ranging from 2.33–2.38 Å. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to two H1+ and four O2- atoms. There are one shorter (2.40 Å) and one longer (2.48 Å) Na–H bond lengths. There are a spread of Na–O bond distances ranging from 2.31–2.42 Å. There are six inequivalent H1+ sites. In the first 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 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 single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 1.01 Å. In the fourth 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 fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+ and one H1+ atom.