Materials Data on H3SNO4 by Materials Project

Abstract

NH3SO4 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four sulfooxyazanium molecules. N1- is bonded to three H1+ and one O2- atom to form distorted NH3O tetrahedra that share a cornercorner with one SO4 tetrahedra. All N–H bond lengths are 1.05 Å. The N–O bond length is 1.43 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. 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. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one NH3O tetrahedra. There are a spread of S–O bond distances ranging from 1.44–1.71 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one N1- and one S6+ atom.