Materials Data on Sb2SN2O5F6 by Materials Project

Abstract

N2Sb2SO5F6 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional and consists of eight ammonia molecules and one Sb2SO5F6 framework. In the Sb2SO5F6 framework, Sb4+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.50 Å) and one longer (2.52 Å) Sb–O bond lengths. There are a spread of Sb–F bond distances ranging from 1.92–2.57 Å. S2- is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sb4+ and one S2- atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent O2- and four F1- atoms. Both O–O bond lengths are 2.86 Å. There are two shorter (3.06 Å) and two longer (3.21 Å) O–F bond lengths. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Sb4+, one S2-, and one O2- atom. There are three 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 distorted single-bond geometry to two equivalent Sb4+ and one O2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb4+ and one O2- atom.