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Materials Data on Hg2SeO4 by Materials Project

Hg2SeO4 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of one Hg2SeO4 sheet oriented in the (1, 0, 0) direction. Hg2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.22–2.77 Å. Se4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.66 Å) and two longer (1.72 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Hg2+ and one Se4+ atom.

36 MATERIALS SCIENCE↗

Materials Data on Hg12Se6O25 by Materials Project

(Hg2SeO4)12O2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional and consists of three water molecules and one Hg2SeO4 framework. In the Hg2SeO4 framework, there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.11–2.89 Å. In the second Hg2+ site, Hg2+ is bonded to seven O2- atoms to form distorted edge-sharing HgO7 pentagonal bipyramids. There are a spread of Hg–O bond distances ranging from 2.29–2.65 Å. Se+4.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.77 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Hg2+ and one Se+4.33+ atom. In the second O2- site, O2- is bonded to four Hg2+ atoms to form corner-sharing OHg4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Hg2+ and one Se+4.33+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Hg2+ and one Se+4.33+ atom.

36 MATERIALS SCIENCE↗