Materials Data on RbH5C7SO5 by Materials Project

Abstract

RbC2HSO5C(CH)4 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of eight methane molecules; thirty-two methane molecules; and two RbC2HSO5 sheets oriented in the (0, 0, 1) direction. In each RbC2HSO5 sheet, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.18 Å. There are two inequivalent C+0.86+ sites. In the first C+0.86+ site, C+0.86+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.33 Å) C–O bond length. In the second C+0.86+ site, C+0.86+ is bonded in a distorted single-bond geometry to one S2- atom. The C–S bond length is 1.81 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. S2- is bonded in a distorted trigonal non-coplanar geometry to one C+0.86+ and three O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.48 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one S2- atom. In the second O2- site, O2- is bonded in a water-like geometry to one C+0.86+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one C+0.86+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one H1+, and one S2- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one S2- atom.