Materials Data on NaHO by Materials Project

Abstract

NaOH crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two NaOH sheets oriented in the (1, 0, 0) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to three H1+ and five O2- atoms. There are one shorter (2.26 Å) and two longer (2.49 Å) Na–H bond lengths. There are a spread of Na–O bond distances ranging from 2.46–2.58 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to two equivalent H1+ and three O2- atoms. Both Na–H bond lengths are 2.19 Å. There are two shorter (2.29 Å) and one longer (2.43 Å) Na–O bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to three Na1+ and one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Na1+ and one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to five Na1+ and one H1+ atom.