Materials Data on CSNO2F3 by Materials Project

Abstract

CF3SO2N crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve formyl fluoride molecules and twelve NS(O)F2 clusters. In four of the NS(O)F2 clusters, N5+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.50 Å. S2- is bonded in a tetrahedral geometry to one N5+, one O2-, and two F1- atoms. The S–O bond length is 1.41 Å. Both S–F bond lengths are 1.57 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. In eight of the NS(O)F2 clusters, N5+ is bonded in a distorted single-bond geometry to one S2- atom. The N–S bond length is 1.50 Å. S2- is bonded in a tetrahedral geometry to one N5+, one O2-, and two F1- atoms. The S–O bond length is 1.41 Å. There is one shorter (1.57 Å) and one longer (1.58 Å) S–F bond length. 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.