Materials Data on HfNbCN by Materials Project

Abstract

HfNbCN 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 NbC3N3 octahedra, edges with six equivalent HfC3N3 octahedra, and edges with six equivalent NbC3N3 octahedra. The corner-sharing octahedral tilt angles are 1°. All Hf–C bond lengths are 2.26 Å. All Hf–N bond lengths are 2.28 Å. Nb3+ is bonded to three equivalent C4- and three equivalent N3- atoms to form NbC3N3 octahedra that share corners with six equivalent HfC3N3 octahedra, edges with six equivalent HfC3N3 octahedra, and edges with six equivalent NbC3N3 octahedra. The corner-sharing octahedral tilt angles are 1°. All Nb–C bond lengths are 2.24 Å. All Nb–N bond lengths are 2.30 Å. C4- is bonded to three equivalent Hf4+ and three equivalent Nb3+ atoms to form CHf3Nb3 octahedra that share corners with six equivalent NHf3Nb3 octahedra, edges with six equivalent CHf3Nb3 octahedra, and edges with six equivalent NHf3Nb3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. N3- is bonded to three equivalent Hf4+ and three equivalent Nb3+ atoms to form NHf3Nb3 octahedra that share corners with six equivalent CHf3Nb3 octahedra, edges with six equivalent CHf3Nb3 octahedra, and edges with six equivalent NHf3Nb3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°.