Materials Data on H3CSO3 by Materials Project

Abstract

CH3SO3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four CH3SO3 clusters. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal non-coplanar geometry to three H1+ and one S1- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.77 Å. In the second C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S1- atom. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–S bond length is 1.77 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. There are two inequivalent S1- sites. In the first S1- site, S1- is bonded in a distorted tetrahedral geometry to one C4+ and three O2- atoms. There is two shorter (1.44 Å) and one longer (1.67 Å) S–O bond length. In the second S1- site, S1- is bonded in a 4-coordinate geometry to one C4+ and three O2- atoms. There is two shorter (1.44 Å) and one longer (1.67 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one S1- and one O2- atom. The O–O bond length is 1.50 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one S1- and one O2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S1- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S1- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S1- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S1- atom.