Materials Data on Cs2Sb2SO5F6 by Materials Project

Abstract

Cs2Sb2SO5F6 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to five O2- and six F1- atoms. There are a spread of Cs–O bond distances ranging from 3.16–3.59 Å. There are a spread of Cs–F bond distances ranging from 2.98–3.28 Å. Sb4+ is bonded in a 3-coordinate geometry to three F1- atoms. There are a spread of Sb–F bond distances ranging from 1.96–2.00 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.51 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Cs1+ and two equivalent O2- atoms. Both O–O bond lengths are 2.99 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one S6+, and one O2- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Sb4+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one Sb4+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Sb4+ atom.