Materials Data on VAg2HgO4 by Materials Project

Abstract

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.