Materials Data on NbVCN by Materials Project

Abstract

NbVCN is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Nb5+ is bonded to four equivalent C4- and two equivalent N3- atoms to form NbC4N2 octahedra that share corners with six equivalent NbC4N2 octahedra, edges with four equivalent NbC4N2 octahedra, and edges with eight equivalent VC2N4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–C bond lengths are 2.18 Å. Both Nb–N bond lengths are 2.15 Å. V2+ is bonded to two equivalent C4- and four equivalent N3- atoms to form VC2N4 octahedra that share corners with six equivalent VC2N4 octahedra, edges with four equivalent VC2N4 octahedra, and edges with eight equivalent NbC4N2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both V–C bond lengths are 2.15 Å. All V–N bond lengths are 2.18 Å. C4- is bonded to four equivalent Nb5+ and two equivalent V2+ atoms to form CNb4V2 octahedra that share corners with six equivalent CNb4V2 octahedra, edges with four equivalent CNb4V2 octahedra, and edges with eight equivalent NNb2V4 octahedra. The corner-sharing octahedral tilt angles are 0°. N3- is bonded to two equivalent Nb5+ and four equivalent V2+ atoms to form NNb2V4 octahedra that share corners with six equivalent NNb2V4 octahedra, edges with four equivalent NNb2V4 octahedra, and edges with eight equivalent CNb4V2 octahedra. The corner-sharing octahedral tilt angles are 0°.