Materials Data on ZrUN2 by Materials Project

Abstract

UZrN2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. U4+ is bonded to six N3- atoms to form UN6 octahedra that share corners with two equivalent ZrN6 octahedra, corners with four equivalent UN6 octahedra, edges with four equivalent UN6 octahedra, and edges with eight equivalent ZrN6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.37 Å) and two longer (2.39 Å) U–N bond lengths. Zr2+ is bonded to six N3- atoms to form ZrN6 octahedra that share corners with two equivalent UN6 octahedra, corners with four equivalent ZrN6 octahedra, edges with four equivalent ZrN6 octahedra, and edges with eight equivalent UN6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.34 Å) and four longer (2.37 Å) Zr–N bond lengths. There are three inequivalent N3- sites. In the first N3- site, 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 octahedra tilt angles range from 0–1°. In the second N3- site, 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 octahedra tilt angles range from 0–1°. In the third N3- site, 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 octahedra tilt angles range from 0–1°. There are two shorter (2.37 Å) and one longer (2.39 Å) N–U bond lengths. There are one shorter (2.34 Å) and two longer (2.37 Å) N–Zr bond lengths.