Materials Data on Sb2SNF11 by Materials Project

Abstract

Sb2NSF11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Sb–F bond distances ranging from 1.89–2.08 Å. In the second Sb4+ site, Sb4+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Sb–F bond distances ranging from 1.89–2.09 Å. N5+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.43 Å. S2- is bonded in a 1-coordinate geometry to one N5+ and five F1- atoms. There are a spread of S–F bond distances ranging from 2.51–2.78 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb4+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb4+ and one S2- atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb4+ and one S2- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sb4+ and one S2- atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb4+ and one S2- atom. In the eleventh F1- site, F1- is bonded in a 1-coordinate geometry to one Sb4+ and one S2- atom.