Materials Data on NbO2 by Materials Project

Abstract

NbO2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are two inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to four O2- atoms to form distorted corner-sharing NbO4 trigonal pyramids. There are a spread of Nb–O bond distances ranging from 1.74–2.23 Å. In the second Nb4+ site, Nb4+ is bonded to five O2- atoms to form distorted NbO5 trigonal bipyramids that share corners with five equivalent NbO4 trigonal pyramids and edges with two equivalent NbO5 trigonal bipyramids. There are a spread of Nb–O bond distances ranging from 1.85–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Nb4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Nb4+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Nb4+ atoms.