Materials Data on NbAgO3 by Materials Project

Abstract

AgNbO3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two shorter (1.96 Å) and four longer (2.06 Å) Nb–O bond lengths. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.50 Å) and two longer (2.51 Å) Ag–O bond lengths. In the second Ag1+ site, Ag1+ is bonded in a distorted square co-planar geometry to four O2- atoms. All Ag–O bond lengths are 2.39 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded to two equivalent Nb5+ and two Ag1+ atoms to form a mixture of distorted edge and corner-sharing ONb2Ag2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Nb5+ and two Ag1+ atoms to form a mixture of distorted edge and corner-sharing ONb2Ag2 tetrahedra.