Materials Data on NbAgO3 by Materials Project

Abstract

AgNbO3 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 16–26°. There are a spread of Nb–O bond distances ranging from 1.90–2.22 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 16–30°. There are a spread of Nb–O bond distances ranging from 1.89–2.24 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.42–2.87 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 2.53–2.82 Å. In the third 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 2.49–2.80 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Nb5+ and two Ag1+ atoms. In the second O2- site, O2- is bonded in a 1-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 Nb5+ and one Ag1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two equivalent Ag1+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Nb5+ and two equivalent Ag1+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Nb5+ and three Ag1+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two equivalent Ag1+ atoms.