Materials Data on NbVCN by Materials Project

Abstract

NbVCN is alpha Po-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Nb5+ is bonded to three equivalent C4- and three equivalent N3- atoms to form NbC3N3 octahedra that share corners with six equivalent VC3N3 octahedra, edges with six equivalent NbC3N3 octahedra, and edges with six equivalent VC3N3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. All Nb–C bond lengths are 2.19 Å. All Nb–N bond lengths are 2.23 Å. V2+ is bonded to three equivalent C4- and three equivalent N3- atoms to form VC3N3 octahedra that share corners with six equivalent NbC3N3 octahedra, edges with six equivalent NbC3N3 octahedra, and edges with six equivalent VC3N3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. All V–C bond lengths are 2.04 Å. All V–N bond lengths are 2.22 Å. C4- is bonded to three equivalent Nb5+ and three equivalent V2+ atoms to form CNb3V3 octahedra that share corners with six equivalent NNb3V3 octahedra, edges with six equivalent CNb3V3 octahedra, and edges with six equivalent NNb3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. N3- is bonded to three equivalent Nb5+ and three equivalent V2+ atoms to form NNb3V3 octahedra that share corners with six equivalent CNb3V3 octahedra, edges with six equivalent CNb3V3 octahedra, and edges with six equivalent NNb3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–7°.