Materials Data on Nb2O3 by Materials Project

Abstract

Nb2O3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Nb–O bond distances ranging from 2.09–2.25 Å. In the second Nb3+ site, Nb3+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Nb–O bond distances ranging from 2.06–2.24 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Nb3+ atoms. In the second O2- site, O2- is bonded to five Nb3+ atoms to form distorted edge-sharing ONb5 trigonal bipyramids. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Nb3+ atoms.