Materials Data on ZrUCN by Materials Project

Abstract

UZrCN is alpha Po-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. U3+ is bonded to three equivalent C4- and three equivalent N3- atoms to form UC3N3 octahedra that share corners with six equivalent ZrC3N3 octahedra, edges with six equivalent UC3N3 octahedra, and edges with six equivalent ZrC3N3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. All U–C bond lengths are 2.41 Å. All U–N bond lengths are 2.42 Å. Zr4+ is bonded to three equivalent C4- and three equivalent N3- atoms to form ZrC3N3 octahedra that share corners with six equivalent UC3N3 octahedra, edges with six equivalent UC3N3 octahedra, and edges with six equivalent ZrC3N3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Zr–C bond lengths are 2.38 Å. All Zr–N bond lengths are 2.36 Å. C4- is bonded to three equivalent U3+ and three equivalent Zr4+ atoms to form CZr3U3 octahedra that share corners with six equivalent NZr3U3 octahedra, edges with six equivalent CZr3U3 octahedra, and edges with six equivalent NZr3U3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. N3- is bonded to three equivalent U3+ and three equivalent Zr4+ atoms to form NZr3U3 octahedra that share corners with six equivalent CZr3U3 octahedra, edges with six equivalent CZr3U3 octahedra, and edges with six equivalent NZr3U3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.