Materials Data on RbC3S2(O2F3)2 by Materials Project

Abstract

RbCS2O4F3CCF3 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of eight fluoroform molecules; eight methane molecules; and two RbCS2O4F3 sheets oriented in the (1, 0, 0) direction. In each RbCS2O4F3 sheet, Rb1+ is bonded in a 7-coordinate geometry to seven O2- and one F1- atom. There are a spread of Rb–O bond distances ranging from 2.96–3.54 Å. The Rb–F bond length is 3.38 Å. C+3.67+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is two shorter (1.35 Å) and one longer (1.36 Å) C–F bond length. There are two inequivalent S1+ sites. In the first S1+ site, S1+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. In the second S1+ site, S1+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.46 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one S1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one S1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one S1+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C+3.67+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Rb1+ and one C+3.67+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one C+3.67+ atom.