Materials Data on Ag3IrO4 by Materials Project

Abstract

IrAg3O4 is Orthorhombic Perovskite-like structured and crystallizes in the tetragonal P4_122 space group. The structure is three-dimensional. Ir5+ is bonded to six O2- atoms to form edge-sharing IrO6 octahedra. There are a spread of Ir–O bond distances ranging from 1.96–2.01 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.44 Å) and two longer (2.45 Å) Ag–O bond lengths. In the second Ag1+ site, Ag1+ is bonded in a bent 150 degrees geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.18 Å. In the third 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 2.33–2.80 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Ir5+ and four Ag1+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ir5+ and two equivalent Ag1+ atoms.