Materials Data on H30S2O21 by Materials Project

Abstract

(H2O)5(H2O2)2(H7O4)2(HSO2)2 crystallizes in the monoclinic Cm space group. The structure is one-dimensional and consists of four sulfanediol molecules; ten water molecules; eight water molecules; and two H7O4 ribbons oriented in the (0, 0, 1) direction. In each H7O4 ribbon, there are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. 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 (1.55 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 (1.64 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.13 Å) and one longer (1.32 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent H1+ and one O2- atom. The O–O bond length is 1.49 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent H1+ and one O2- atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms.