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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Re2(HgO2)5 by Materials Project

Re2(HgO2)5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Re5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.75 Å) and two longer (1.76 Å) Re–O bond length. There are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Hg–O bond distances ranging from 2.25–2.84 Å. In the second Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to one O2- atom. The Hg–O bond length is 2.21 Å. In the third 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 2.09–3.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Re5+ atom. In the second O2- site, O2- is bonded to four Hg2+ atoms to form a mixture of distorted edge and corner-sharing OHg4 tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Re5+ and two Hg2+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re5+ and one Hg2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Re5+ and one Hg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReHgO4 by Materials Project

ReHgO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Re6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.75 Å) and one longer (1.78 Å) Re–O bond length. Hg2+ is bonded in a 6-coordinate geometry to one Hg2+ and five O2- atoms. The Hg–Hg bond length is 2.61 Å. There are a spread of Hg–O bond distances ranging from 2.28–3.04 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re6+ and one Hg2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re6+ and one Hg2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Re6+ and two equivalent Hg2+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re6+ and one Hg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReHg2O5 by Materials Project

ReHg2O5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with two HgO6 octahedra. The corner-sharing octahedra tilt angles range from 18–55°. There are a spread of Re–O bond distances ranging from 1.74–1.77 Å. In the second Re6+ site, Re6+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with two HgO6 octahedra. The corner-sharing octahedra tilt angles range from 22–63°. There are a spread of Re–O bond distances ranging from 1.75–1.77 Å. There are five inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to one Hg2+ and four O2- atoms. The Hg–Hg bond length is 2.61 Å. There are a spread of Hg–O bond distances ranging from 2.22–2.99 Å. In the second Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to one Hg2+ and one O2- atom. The Hg–O bond length is 2.19 Å. In the third Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Hg–O bond distances ranging from 2.08–2.99 Å. In the fourth Hg2+ site, Hg2+ is bonded to six O2- atoms to form distorted HgO6 octahedra that share corners with four ReO4 tetrahedra. There are a spread of Hg–O bond distances ranging from 2.09–2.83 Å. In the fifth Hg2+ site, Hg2+ is bonded to six O2- atoms to form distorted HgO6 octahedra that share corners with four ReO4 tetrahedra. There are a spread of Hg–O bond distances ranging from 2.11–2.74 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Re6+ and two Hg2+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Hg2+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Re6+ and one Hg2+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Hg2+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Re6+ and two Hg2+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Re6+ and two Hg2+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Re6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Re6+ and one Hg2+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Re6+ and one Hg2+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Re6+ and one Hg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re3HgO9 by Materials Project

Re3HgO9 crystallizes in the hexagonal P6mm space group. The structure is three-dimensional. Re+5.33+ is bonded to six O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 0–29°. There are a spread of Re–O bond distances ranging from 1.89–1.92 Å. Hg2+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Hg–O bond lengths are 2.89 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Re+5.33+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Re+5.33+ and one Hg2+ atom.

36 MATERIALS SCIENCE↗