Materials Data on Hg4Se4O9 by Materials Project
(HgSeO3)3HgSe crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hg–O bond distances ranging from 2.25–2.85 Å. In the second Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to one Se+2.50+ and four O2- atoms. The Hg–Se bond length is 2.52 Å. There are a spread of Hg–O bond distances ranging from 2.15–2.91 Å. In the third Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.30–2.58 Å. In the fourth Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.20–2.81 Å. There are four inequivalent Se+2.50+ sites. In the first Se+2.50+ site, Se+2.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.77 Å. In the second Se+2.50+ site, Se+2.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.79 Å. In the third Se+2.50+ site, Se+2.50+ is bonded in a 2-coordinate geometry to one Hg2+ atom. In the fourth Se+2.50+ site, Se+2.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.74 Å) Se–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Hg2+ and one Se+2.50+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Hg2+ and one Se+2.50+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Hg2+ and one Se+2.50+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Hg2+ and one Se+2.50+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and one Se+2.50+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one Se+2.50+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Hg2+ and one Se+2.50+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Hg2+ and one Se+2.50+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Hg2+ and one Se+2.50+ atom.