Materials Data on H3CSO4F3 by Materials Project

Abstract

CF3H3SO4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four fluoroform molecules and one H3SO4 sheet oriented in the (1, 0, 0) direction. In the H3SO4 sheet, there are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.52 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one H1+ and one S4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms.