Materials Data on H6C3SN3O2F3 by Materials Project

Abstract

C3N3H6SO2F3 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four C3N3H6SO2F3 clusters. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one SN2O2 tetrahedra. The C–N bond length is 1.47 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C4+ site, C4+ is bonded in a tetrahedral geometry to one N3- and three F1- atoms. The C–N bond length is 1.48 Å. All C–F bond lengths are 1.35 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to one N3- and one S2- atom. The N–N bond length is 1.24 Å. The N–S bond length is 1.81 Å. In the second N3- site, N3- is bonded in a 2-coordinate geometry to one C4+ and one N3- atom. In the third N3- site, N3- is bonded in a trigonal planar geometry to two equivalent C4+ and one S2- atom. The N–S bond length is 1.62 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 two N3- and two equivalent O2- atoms to form SN2O2 tetrahedra that share corners with two equivalent CH3N tetrahedra. Both S–O bond lengths are 1.44 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 C4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C4+ atom.