Materials Data on NbCrO4 by Materials Project

Abstract

CrNbO4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.82–2.41 Å. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.82–2.39 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form edge-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.96–2.08 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form edge-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.96–2.09 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Nb5+ and one Cr3+ atom. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Nb5+ and three Cr3+ atoms. In the third O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Cr3+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Cr3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Nb5+ and two Cr3+ atoms.