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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on HgSeO4 by Materials Project

HgSeO4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Hg2+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Hg–O bond distances ranging from 2.30–3.06 Å. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.67 Å) and two longer (1.70 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Hg2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Hg2+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgSeO3 by Materials Project

HgSeO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Hg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.21–2.74 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 1.71–1.77 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Hg2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Hg2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Hg2+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg2SeO3 by Materials Project

Hg2SeO3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Hg2SeO3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Hg1+ sites. In the first Hg1+ site, Hg1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.25 Å) and two longer (2.63 Å) Hg–O bond lengths. In the second Hg1+ site, Hg1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.21–2.83 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 1.71–1.75 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two 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 two equivalent Hg1+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3Se3O10 by Materials Project

Hg3Se3O10 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Hg–O bond distances ranging from 2.33–2.92 Å. In the second Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Hg–O bond distances ranging from 2.28–3.03 Å. In the third Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Hg–O bond distances ranging from 2.28–2.86 Å. There are three inequivalent Se+4.67+ sites. In the first Se+4.67+ site, Se+4.67+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All Se–O bond lengths are 1.75 Å. In the second Se+4.67+ site, Se+4.67+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.76 Å) Se–O bond length. In the third Se+4.67+ site, Se+4.67+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.71 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Hg2+ and one Se+4.67+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Hg2+ and one Se+4.67+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one Se+4.67+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Hg2+ and one Se+4.67+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Hg2+ and one Se+4.67+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Hg2+ and one Se+4.67+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Hg2+ and one Se+4.67+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Hg2+ and one Se+4.67+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to two equivalent Hg2+ and one Se+4.67+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one Se+4.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg2SeO3 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgSeO3 by Materials Project

HgSeO3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two HgSeO3 ribbons oriented in the (0, 1, 0) direction. Hg2+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.10 Å) and one longer (2.11 Å) Hg–O bond lengths. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.78 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Hg2+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg2SeO3 by Materials Project

Hg2SeO3 crystallizes in the orthorhombic Ibam space group. The structure is two-dimensional and consists of two Hg2SeO3 sheets oriented in the (0, 0, 1) direction. Hg1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.24–2.67 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 Å) and two longer (1.75 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Hg1+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Hg1+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3Se4O5 by Materials Project

(Hg3Se2)(Se2O5) crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of four selenium molecules and one Hg3Se2O5 framework. In the Hg3Se2O5 framework, there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.56–2.86 Å. In the second Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.55–2.91 Å. In the third Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.71–3.00 Å. There are two inequivalent Se1+ sites. In the first Se1+ site, Se1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.70 Å) and one longer (1.88 Å) Se–O bond length. In the second Se1+ site, Se1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.89 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Se1+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Hg2+ and one Se1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Hg2+ and one Se1+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Hg2+ and one Se1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one Se1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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↗
DOE OSTI2020

Materials Data on HgSeO3 by Materials Project

HgSeO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hg2+ is bonded to six O2- atoms to form distorted corner-sharing HgO6 octahedra. The corner-sharing octahedra tilt angles range from 54–78°. There are a spread of Hg–O bond distances ranging from 2.11–2.84 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.68 Å) and two longer (1.77 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Hg2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Hg2+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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↗
DOE OSTI2020

Materials Data on Hg2Se2O7 by Materials Project

Hg2Se2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two 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 2.21–2.88 Å. In the second Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Hg–O bond distances ranging from 2.05–2.91 Å. There are two inequivalent Se5+ sites. In the first Se5+ site, Se5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.76 Å) Se–O bond length. In the second Se5+ site, Se5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Hg2+ and one Se5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Hg2+ and one Se5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Hg2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Hg2+ and one Se5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Hg2+ and one Se5+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one Hg2+ and one Se5+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Hg2+ and one Se5+ atom.

36 MATERIALS SCIENCE↗