Materials Data on ZrTiCN by Materials Project

Abstract

ZrTiCN is alpha Po-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Zr3+ is bonded to three equivalent C4- and three equivalent N3- atoms to form ZrC3N3 octahedra that share corners with six equivalent TiC3N3 octahedra, edges with six equivalent ZrC3N3 octahedra, and edges with six equivalent TiC3N3 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. All Zr–C bond lengths are 2.30 Å. All Zr–N bond lengths are 2.30 Å. Ti4+ is bonded to three equivalent C4- and three equivalent N3- atoms to form TiC3N3 octahedra that share corners with six equivalent ZrC3N3 octahedra, edges with six equivalent ZrC3N3 octahedra, and edges with six equivalent TiC3N3 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. All Ti–C bond lengths are 2.19 Å. All Ti–N bond lengths are 2.22 Å. C4- is bonded to three equivalent Zr3+ and three equivalent Ti4+ atoms to form CZr3Ti3 octahedra that share corners with six equivalent NZr3Ti3 octahedra, edges with six equivalent CZr3Ti3 octahedra, and edges with six equivalent NZr3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. N3- is bonded to three equivalent Zr3+ and three equivalent Ti4+ atoms to form NZr3Ti3 octahedra that share corners with six equivalent CZr3Ti3 octahedra, edges with six equivalent CZr3Ti3 octahedra, and edges with six equivalent NZr3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.