Materials Data on Ag3RuO4 by Materials Project

Abstract

RuAg3O4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ru5+ sites. In the first Ru5+ site, Ru5+ is bonded to six O2- atoms to form edge-sharing RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.89–2.10 Å. In the second Ru5+ site, Ru5+ is bonded to six O2- atoms to form edge-sharing RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.87–2.12 Å. There are eight inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.36–2.95 Å. In the second Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.37–2.78 Å. In the third Ag1+ site, Ag1+ is bonded in a distorted linear geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.20–2.97 Å. In the fourth Ag1+ site, Ag1+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.14 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.40–2.75 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.38–2.90 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.19–2.77 Å. In the eighth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.40–2.74 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ru5+ and five Ag1+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three Ru5+ and three Ag1+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Ru5+ and four Ag1+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ru5+ and five Ag1+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Ru5+ and four Ag1+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ru5+ and five Ag1+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ru5+ and four Ag1+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ru5+ and three Ag1+ atoms.