Materials Data on Hg2SeO3 by Materials Project

Abstract

Hg2SeO3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Hg1+ sites. In the first Hg1+ site, Hg1+ is bonded in a 1-coordinate geometry to one Hg1+ and five O2- atoms. The Hg–Hg bond length is 2.61 Å. There are a spread of Hg–O bond distances ranging from 2.25–3.13 Å. In the second Hg1+ site, Hg1+ is bonded in a 5-coordinate geometry to one Hg1+ and four O2- atoms. The Hg–Hg bond length is 2.61 Å. There are a spread of Hg–O bond distances ranging from 2.27–2.94 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.76 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Hg1+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Hg1+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Hg1+ and one Se4+ atom.