Materials Data on HgS2O7 by Materials Project

Abstract

HgSO3SO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Hg2+ is bonded to six O2- atoms to form HgO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Hg–O bond distances ranging from 2.33–2.46 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent HgO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–56°. There is three shorter (1.46 Å) and one longer (1.66 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent HgO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of S–O bond distances ranging from 1.46–1.66 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Hg2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Hg2+ and one S6+ atom.