Materials Data on HfTaCN by Materials Project
HfTaCN 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 TaC3N3 octahedra, edges with six equivalent HfC3N3 octahedra, and edges with six equivalent TaC3N3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Hf–C bond lengths are 2.26 Å. All Hf–N bond lengths are 2.30 Å. Ta3+ is bonded to three equivalent C4- and three equivalent N3- atoms to form TaC3N3 octahedra that share corners with six equivalent HfC3N3 octahedra, edges with six equivalent HfC3N3 octahedra, and edges with six equivalent TaC3N3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Ta–C bond lengths are 2.21 Å. All Ta–N bond lengths are 2.28 Å. C4- is bonded to three equivalent Hf4+ and three equivalent Ta3+ atoms to form CHf3Ta3 octahedra that share corners with six equivalent NHf3Ta3 octahedra, edges with six equivalent CHf3Ta3 octahedra, and edges with six equivalent NHf3Ta3 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. N3- is bonded to three equivalent Hf4+ and three equivalent Ta3+ atoms to form NHf3Ta3 octahedra that share corners with six equivalent CHf3Ta3 octahedra, edges with six equivalent CHf3Ta3 octahedra, and edges with six equivalent NHf3Ta3 octahedra. The corner-sharing octahedra tilt angles range from 2–3°.