Materials Data on H2CSO4 by Materials Project

Abstract

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.