Materials Data on Cd2Hg2H(SO5)2 by Materials Project

Abstract

Hg2Cd2H(SO5)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Hg+1.50+ sites. In the first Hg+1.50+ site, Hg+1.50+ is bonded to six O2- atoms to form distorted HgO6 octahedra that share corners with two equivalent CdHO5 square pyramids, corners with four equivalent SO4 tetrahedra, and edges with two equivalent CdHO5 square pyramids. There are a spread of Hg–O bond distances ranging from 2.10–2.74 Å. In the second Hg+1.50+ site, Hg+1.50+ is bonded in a distorted linear geometry to four O2- atoms. There are two shorter (2.06 Å) and two longer (2.80 Å) Hg–O bond lengths. Cd2+ is bonded to one H1+ and five O2- atoms to form distorted CdHO5 square pyramids that share a cornercorner with one HgO6 octahedra, a cornercorner with one CdHO5 square pyramid, corners with three equivalent SO4 tetrahedra, an edgeedge with one HgO6 octahedra, and an edgeedge with one CdHO5 square pyramid. The corner-sharing octahedral tilt angles are 67°. The Cd–H bond length is 2.48 Å. There are a spread of Cd–O bond distances ranging from 2.24–2.36 Å. H1+ is bonded in a distorted water-like geometry to two equivalent Cd2+ atoms. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent HgO6 octahedra and corners with three equivalent CdHO5 square pyramids. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Hg+1.50+, one Cd2+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Hg+1.50+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Hg+1.50+, one Cd2+, and one S6+ atom. In the fifth O2- site, O2- is bonded to two Hg+1.50+ and two equivalent Cd2+ atoms to form a mixture of edge and corner-sharing OCd2Hg2 tetrahedra.