Materials Data on CsS2(O3F)2 by Materials Project

Abstract

CsS2(O3F)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to ten O and two equivalent F atoms. There are a spread of Cs–O bond distances ranging from 3.15–3.71 Å. Both Cs–F bond lengths are 3.47 Å. S is bonded in a tetrahedral geometry to three O and one F atom. There is two shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. The S–F bond length is 1.61 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two equivalent Cs and one S atom. In the second O site, O is bonded in a single-bond geometry to two equivalent Cs and one S atom. In the third O site, O is bonded in a single-bond geometry to one Cs and one S atom. F is bonded in a single-bond geometry to one Cs and one S atom.