Materials Data on CsHS2(O3F)2 by Materials Project

Abstract

Cs(FO2SOH)OSO2F crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded to ten O2- and two equivalent F1- atoms to form distorted CsO10F2 cuboctahedra that share corners with eight equivalent SO3F tetrahedra, edges with four equivalent CsO10F2 cuboctahedra, and edges with two equivalent SO3F tetrahedra. There are a spread of Cs–O bond distances ranging from 3.14–3.57 Å. Both Cs–F bond lengths are 3.31 Å. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. S6+ is bonded to three O2- and one F1- atom to form SO3F tetrahedra that share corners with four equivalent CsO10F2 cuboctahedra and an edgeedge with one CsO10F2 cuboctahedra. There is two shorter (1.44 Å) and one longer (1.50 Å) S–O bond length. The S–F bond length is 1.62 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 two equivalent Cs1+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one H1+, and one S6+ atom. F1- is bonded in a single-bond geometry to one Cs1+ and one S6+ atom.