Materials Data on H11S2N3O7 by Materials Project

Abstract

(NH4)2NH3SO3SO4 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of eight ammonium molecules, four sulfuric acid molecules, and four NH3SO3 clusters. In each NH3SO3 cluster, N+2.33+ is bonded in a distorted trigonal non-coplanar geometry to three H1+ and one S2- atom. There are a spread of N–H bond distances ranging from 1.03–1.06 Å. The N–S bond length is 1.82 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33+ atom. S2- is bonded in a distorted tetrahedral geometry to one N+2.33+ and three O2- atoms. All S–O bond lengths are 1.45 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom.