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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on H2CSO4 by Materials Project

CH2SO4 crystallizes in the orthorhombic C222_1 space group. The structure is one-dimensional and consists of two CH2SO4 ribbons oriented in the (0, 0, 1) direction. C4+ is bonded to two equivalent H1+ and two equivalent O2- atoms to form CH2O2 tetrahedra that share corners with two equivalent SO4 tetrahedra. Both C–H bond lengths are 1.10 Å. Both C–O bond lengths are 1.44 Å. H1+ is bonded in a single-bond geometry to one C4+ atom. S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CH2O2 tetrahedra. There is two shorter (1.42 Å) and two longer (1.61 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one C4+ and one S2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H3CSO3 by Materials Project

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.

36 MATERIALS SCIENCE↗