Materials Data on HfUN2 by Materials Project

Abstract

UHfN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. U is bonded to six equivalent N atoms to form UN6 octahedra that share corners with six equivalent HfN6 octahedra, edges with six equivalent UN6 octahedra, and edges with six equivalent HfN6 octahedra. The corner-sharing octahedral tilt angles are 5°. All U–N bond lengths are 2.44 Å. Hf is bonded to six equivalent N atoms to form HfN6 octahedra that share corners with six equivalent UN6 octahedra, edges with six equivalent UN6 octahedra, and edges with six equivalent HfN6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Hf–N bond lengths are 2.27 Å. N is bonded to three equivalent U and three equivalent Hf atoms to form a mixture of edge and corner-sharing NHf3U3 octahedra. The corner-sharing octahedral tilt angles are 0°.