Materials Data on HfZrCN by Materials Project

Abstract

ZrHfCN 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 ZrC3N3 octahedra, edges with six equivalent HfC3N3 octahedra, and edges with six equivalent ZrC3N3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Hf–C bond lengths are 2.29 Å. All Hf–N bond lengths are 2.30 Å. Zr3+ is bonded to three equivalent C4- and three equivalent N3- atoms to form ZrC3N3 octahedra that share corners with six equivalent HfC3N3 octahedra, edges with six equivalent HfC3N3 octahedra, and edges with six equivalent ZrC3N3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Zr–C bond lengths are 2.32 Å. All Zr–N bond lengths are 2.35 Å. C4- is bonded to three equivalent Hf4+ and three equivalent Zr3+ atoms to form CHf3Zr3 octahedra that share corners with six equivalent NHf3Zr3 octahedra, edges with six equivalent CHf3Zr3 octahedra, and edges with six equivalent NHf3Zr3 octahedra. The corner-sharing octahedral tilt angles are 1°. N3- is bonded to three equivalent Hf4+ and three equivalent Zr3+ atoms to form NHf3Zr3 octahedra that share corners with six equivalent CHf3Zr3 octahedra, edges with six equivalent CHf3Zr3 octahedra, and edges with six equivalent NHf3Zr3 octahedra. The corner-sharing octahedral tilt angles are 1°.