Materials Data on TaVCN by Materials Project

Abstract

V(Ta)N(C) is alpha Po-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ta5+ is bonded to three equivalent C4- and three equivalent N3- atoms to form TaC3N3 octahedra that share corners with six equivalent VC3N3 octahedra, edges with six equivalent TaC3N3 octahedra, and edges with six equivalent VC3N3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. All Ta–C bond lengths are 2.18 Å. All Ta–N bond lengths are 2.21 Å. V2+ is bonded to three equivalent C4- and three equivalent N3- atoms to form VC3N3 octahedra that share corners with six equivalent TaC3N3 octahedra, edges with six equivalent TaC3N3 octahedra, and edges with six equivalent VC3N3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. All V–C bond lengths are 2.05 Å. All V–N bond lengths are 2.24 Å. C4- is bonded to three equivalent Ta5+ and three equivalent V2+ atoms to form CTa3V3 octahedra that share corners with six equivalent NTa3V3 octahedra, edges with six equivalent CTa3V3 octahedra, and edges with six equivalent NTa3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. N3- is bonded to three equivalent Ta5+ and three equivalent V2+ atoms to form NTa3V3 octahedra that share corners with six equivalent CTa3V3 octahedra, edges with six equivalent CTa3V3 octahedra, and edges with six equivalent NTa3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–8°.