Materials Data on NbV3O10 by Materials Project

Abstract

NbV3O10 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one NbV3O10 sheet oriented in the (0, 0, 1) direction. Nb5+ is bonded to four equivalent O2- atoms to form NbO4 tetrahedra that share corners with four equivalent VO5 trigonal bipyramids. All Nb–O bond lengths are 1.87 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent NbO4 tetrahedra and corners with two equivalent VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.62–1.93 Å. In the second V5+ site, V5+ is bonded to four equivalent O2- atoms to form corner-sharing VO4 tetrahedra. All V–O bond lengths are 1.75 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Nb5+ and one V5+ atom.