Materials Data on TiVCN by Materials Project

Abstract

TiVCN is alpha Po-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ti4+ is bonded to three equivalent C4- and three equivalent N3- atoms to form TiC3N3 octahedra that share corners with six equivalent VC3N3 octahedra, edges with six equivalent TiC3N3 octahedra, and edges with six equivalent VC3N3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Ti–C bond lengths are 2.12 Å. All Ti–N bond lengths are 2.14 Å. V3+ is bonded to three equivalent C4- and three equivalent N3- atoms to form VC3N3 octahedra that share corners with six equivalent TiC3N3 octahedra, edges with six equivalent TiC3N3 octahedra, and edges with six equivalent VC3N3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. All V–C bond lengths are 2.07 Å. All V–N bond lengths are 2.12 Å. C4- is bonded to three equivalent Ti4+ and three equivalent V3+ atoms to form CTi3V3 octahedra that share corners with six equivalent NTi3V3 octahedra, edges with six equivalent CTi3V3 octahedra, and edges with six equivalent NTi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. N3- is bonded to three equivalent Ti4+ and three equivalent V3+ atoms to form NTi3V3 octahedra that share corners with six equivalent CTi3V3 octahedra, edges with six equivalent CTi3V3 octahedra, and edges with six equivalent NTi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°.