Materials Data on CsSO3F by Materials Project

Abstract

CsSO3F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to eight O2- and one F1- atom. There are a spread of Cs–O bond distances ranging from 3.22–3.42 Å. The Cs–F bond length is 3.27 Å. S6+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is two shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. The S–F bond length is 1.65 Å. 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 single-bond geometry to three equivalent Cs1+ and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one S6+ atom. F1- is bonded in a single-bond geometry to one Cs1+ and one S6+ atom.