Materials Data on NbAgO3 by Materials Project

Abstract

AgNbO3 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pbcm 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 17–31°. There are a spread of Nb–O bond distances ranging from 1.89–2.25 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Ag–O bond distances ranging from 2.43–2.96 Å. In the second Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.48–2.77 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and three equivalent Ag1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two equivalent Ag1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Nb5+ and three Ag1+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Nb5+ and three Ag1+ atoms.