Materials Data on HfTiCN by Materials Project

Abstract

TiHfCN is alpha Po-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Hf4+ is bonded to three equivalent C4- and three equivalent N3- atoms to form HfC3N3 octahedra that share corners with six equivalent TiC3N3 octahedra, edges with six equivalent HfC3N3 octahedra, and edges with six equivalent TiC3N3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. All Hf–C bond lengths are 2.26 Å. All Hf–N bond lengths are 2.26 Å. Ti3+ is bonded to three equivalent C4- and three equivalent N3- atoms to form TiC3N3 octahedra that share corners with six equivalent HfC3N3 octahedra, edges with six equivalent HfC3N3 octahedra, and edges with six equivalent TiC3N3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. All Ti–C bond lengths are 2.18 Å. All Ti–N bond lengths are 2.22 Å. C4- is bonded to three equivalent Hf4+ and three equivalent Ti3+ atoms to form CHf3Ti3 octahedra that share corners with six equivalent NHf3Ti3 octahedra, edges with six equivalent CHf3Ti3 octahedra, and edges with six equivalent NHf3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. N3- is bonded to three equivalent Hf4+ and three equivalent Ti3+ atoms to form NHf3Ti3 octahedra that share corners with six equivalent CHf3Ti3 octahedra, edges with six equivalent CHf3Ti3 octahedra, and edges with six equivalent NHf3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.