Materials Data on Rb2Sb2SO5F6 by Materials Project

Abstract

Rb2Sb2SO5F6 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Rb1+ is bonded in a 11-coordinate geometry to five O2- and six F1- atoms. There are a spread of Rb–O bond distances ranging from 3.06–3.49 Å. There are a spread of Rb–F bond distances ranging from 2.82–3.16 Å. Sb4+ is bonded in a 3-coordinate geometry to three F1- atoms. There are a spread of Sb–F bond distances ranging from 1.98–2.02 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.49 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 4-coordinate geometry to four equivalent Rb1+, two equivalent O2-, and two equivalent F1- atoms. Both O–O bond lengths are 2.89 Å. Both O–F bond lengths are 3.20 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, 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 one Rb1+, one Sb4+, and one O2- atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Sb4+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and one Sb4+ atom.