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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on VAgHgO4 by Materials Project

VAgHgO4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.71–1.85 Å. Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.33–3.04 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.28–2.64 Å. In the second 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 2.06–2.92 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Ag1+, and one Hg2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one V5+, two equivalent Ag1+, and one Hg2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one V5+, two equivalent Ag1+, and two Hg2+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+, one Ag1+, and two Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VAg3HgO4 by Materials Project

VAg3HgO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. V3+ is bonded in a tetrahedral geometry to four O2- atoms. All V–O bond lengths are 1.76 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.35–2.47 Å. In the second Ag1+ site, Ag1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.39–2.43 Å. In the third Ag1+ site, Ag1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.32–2.49 Å. Hg2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.42–2.53 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one V3+, two Ag1+, and one Hg2+ atom to form distorted corner-sharing OVAg2Hg tetrahedra. In the second O2- site, O2- is bonded to one V3+, two Ag1+, and one Hg2+ atom to form distorted corner-sharing OVAg2Hg tetrahedra. In the third O2- site, O2- is bonded to one V3+, two Ag1+, and one Hg2+ atom to form distorted corner-sharing OVAg2Hg tetrahedra. In the fourth O2- site, O2- is bonded to one V3+ and three Ag1+ atoms to form distorted corner-sharing OVAg3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VAg2HgO4 by Materials Project

VAg2HgO4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. V4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.74–1.79 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.20–2.48 Å. In the second Ag1+ site, Ag1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.29–2.42 Å. Hg2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.21–2.51 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted tetrahedral geometry to one V4+, two Ag1+, and one Hg2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one V4+ and two Ag1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one V4+ and two Ag1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V4+ and two equivalent Hg2+ atoms.

36 MATERIALS SCIENCE↗