Materials Data on NbAgO3 by Materials Project

Abstract

AgNbO3 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight equivalent AgO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are two shorter (2.02 Å) and four longer (2.03 Å) Nb–O bond lengths. Ag1+ is bonded to twelve O2- atoms to form distorted AgO12 cuboctahedra that share corners with twelve equivalent AgO12 cuboctahedra, faces with six equivalent AgO12 cuboctahedra, and faces with eight equivalent NbO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.56–3.11 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nb5+ and four equivalent Ag1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and four equivalent Ag1+ atoms.