Materials Data on TaTiCN by Materials Project

Abstract

TiTaCN 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 TaC3N3 octahedra, edges with six equivalent TiC3N3 octahedra, and edges with six equivalent TaC3N3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Ti–C bond lengths are 2.14 Å. All Ti–N bond lengths are 2.23 Å. Ta3+ is bonded to three equivalent C4- and three equivalent N3- atoms to form TaC3N3 octahedra that share corners with six equivalent TiC3N3 octahedra, edges with six equivalent TiC3N3 octahedra, and edges with six equivalent TaC3N3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Ta–C bond lengths are 2.18 Å. All Ta–N bond lengths are 2.23 Å. C4- is bonded to three equivalent Ti4+ and three equivalent Ta3+ atoms to form CTa3Ti3 octahedra that share corners with six equivalent NTa3Ti3 octahedra, edges with six equivalent CTa3Ti3 octahedra, and edges with six equivalent NTa3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. N3- is bonded to three equivalent Ti4+ and three equivalent Ta3+ atoms to form NTa3Ti3 octahedra that share corners with six equivalent CTa3Ti3 octahedra, edges with six equivalent CTa3Ti3 octahedra, and edges with six equivalent NTa3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 2–3°.