Materials Data on NaH4ClO2 by Materials Project

Abstract

NaH4O2Cl crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one NaH4O2Cl sheet oriented in the (1, 0, 0) direction. Na1+ is bonded to four O2- and two equivalent Cl1- atoms to form edge-sharing NaCl2O4 octahedra. There are a spread of Na–O bond distances ranging from 2.39–2.50 Å. Both Na–Cl bond lengths are 2.87 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 0.98 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. Cl1- is bonded in a distorted L-shaped geometry to two equivalent Na1+ atoms.