Materials Data on ZrUN2 by Materials Project

Abstract

UZrN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. U4+ is bonded to six equivalent N3- atoms to form UN6 octahedra that share corners with six equivalent ZrN6 octahedra, edges with six equivalent UN6 octahedra, and edges with six equivalent ZrN6 octahedra. The corner-sharing octahedral tilt angles are 2°. All U–N bond lengths are 2.41 Å. Zr2+ is bonded to six equivalent N3- atoms to form ZrN6 octahedra that share corners with six equivalent UN6 octahedra, edges with six equivalent UN6 octahedra, and edges with six equivalent ZrN6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Zr–N bond lengths are 2.34 Å. N3- is bonded to three equivalent U4+ and three equivalent Zr2+ atoms to form a mixture of edge and corner-sharing NZr3U3 octahedra. The corner-sharing octahedral tilt angles are 0°.