Materials Data on H3CSNOF2 by Materials Project

Abstract

CNH3SOF2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight CNH3SOF2 clusters. C4+ is bonded to one N1- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one SNOF2 tetrahedra. The C–N bond length is 1.47 Å. All C–H bond lengths are 1.10 Å. N1- is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.47 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. S2- is bonded to one N1-, one O2-, and two F1- atoms to form SNOF2 tetrahedra that share a cornercorner with one CH3N tetrahedra. The S–O bond length is 1.42 Å. Both S–F bond lengths are 1.61 Å. O2- is bonded in a single-bond geometry to one S2- atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S2- atom.