Materials Data on NbAgO2 by Materials Project

Abstract

NbAgO2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (2.00 Å) Nb–O bond length. In the second Nb3+ site, Nb3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 1.99–2.02 Å. There are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to one Ag1+ and eight O2- atoms. The Ag–Ag bond length is 2.75 Å. There are a spread of Ag–O bond distances ranging from 2.79–2.95 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 2.68–3.02 Å. In the third Ag1+ site, Ag1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.48 Å) and four longer (2.73 Å) Ag–O bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Ag–O bond lengths are 2.73 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb3+ and four Ag1+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two Nb3+ and four Ag1+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb3+ and three Ag1+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Nb3+ and four Ag1+ atoms to form a mixture of distorted edge and corner-sharing ONb2Ag4 octahedra. The corner-sharing octahedral tilt angles are 0°.