Materials Data on Cd2H2SO6 by Materials Project

Abstract

Cd2H2SO6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with two equivalent CdO6 octahedra, corners with three equivalent SO4 tetrahedra, and edges with three equivalent CdO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Cd–O bond distances ranging from 2.23–2.46 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cd2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cd2+ and one H1+ atom.