Materials Data on BS2N2OF7 by Materials Project

Abstract

BF3NSF2NS(O)F2 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two boron trifluoride molecules and two NSF2NS(O)F2 clusters. In each NSF2NS(O)F2 cluster, there are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.42 Å. In the second N5+ site, N5+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.53 Å) and one longer (1.59 Å) N–S bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one N5+, one O2-, and two equivalent F1- atoms to form distorted corner-sharing SNOF2 tetrahedra. The S–O bond length is 1.41 Å. Both S–F bond lengths are 1.55 Å. In the second S2- site, S2- is bonded to two N5+ and two equivalent F1- atoms to form distorted corner-sharing SN2F2 tetrahedra. 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.