Materials Data on Hf2CN by Materials Project

Abstract

Hf2CN is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Hf is bonded to three equivalent C and three equivalent N atoms to form a mixture of edge and corner-sharing HfC3N3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Hf–C bond lengths are 2.29 Å. All Hf–N bond lengths are 2.31 Å. C is bonded to six equivalent Hf atoms to form CHf6 octahedra that share corners with six equivalent NHf6 octahedra, edges with six equivalent CHf6 octahedra, and edges with six equivalent NHf6 octahedra. The corner-sharing octahedral tilt angles are 1°. N is bonded to six equivalent Hf atoms to form NHf6 octahedra that share corners with six equivalent CHf6 octahedra, edges with six equivalent CHf6 octahedra, and edges with six equivalent NHf6 octahedra. The corner-sharing octahedral tilt angles are 1°.