Materials Data on Nb2O5 by Materials Project

Abstract

Nb2O5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–33°. There are a spread of Nb–O bond distances ranging from 1.80–2.26 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Nb5+ atoms.