Materials Data on NbAgO3 by Materials Project

Abstract

AgNbO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 14–24°. There are two shorter (2.02 Å) and four longer (2.03 Å) Nb–O bond lengths. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ag–O bond distances ranging from 2.44–3.08 Å. In the second Ag1+ site, Ag1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ag–O bond distances ranging from 2.59–2.93 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and four Ag1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and three Ag1+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and four Ag1+ atoms.