Materials Data on H4N2O3 by Materials Project

Abstract

NH4NO3 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four ammonia molecules and four N(OH)3 clusters. In each N(OH)3 cluster, N1+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.20 Å) and one longer (1.39 Å) N–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. 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. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one N1+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three H1+ atoms.