Materials Data on H5NO2 by Materials Project

Abstract

NH5O2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one NH5O2 sheet oriented in the (0, 0, 1) direction. N1- is bonded in a tetrahedral geometry to four H1+ atoms. There is two shorter (1.04 Å) and two longer (1.07 Å) N–H bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one N1- and one O2- atom. The H–O bond length is 1.67 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1- and one O2- atom. The H–O bond length is 1.68 Å. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.48 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three H1+ and one O2- atom. The O–O bond length is 1.49 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one H1+ and one O2- atom.