Materials Data on HgH2SeO5 by Materials Project

Abstract

HgH2SeO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Hg2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hg–O bond distances ranging from 2.32–3.01 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.70 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Hg2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Hg2+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Hg2+, one H1+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Hg2+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Hg2+, one H1+, and one Se6+ atom.