Materials Data on ZrTaCN by Materials Project

ZrTaCN is alpha Po-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Zr2+ is bonded to three equivalent C4- and three equivalent N3- atoms to form ZrC3N3 octahedra that share corners with six equivalent TaC3N3 octahedra, edges with six equivalent ZrC3N3 octahedra, and edges with six equivalent TaC3N3 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 2.36 Å. Ta5+ is bonded to three equivalent C4- and three equivalent N3- atoms to form TaC3N3 octahedra that share corners with six equivalent ZrC3N3 octahedra, edges with six equivalent ZrC3N3 octahedra, and edges with six equivalent TaC3N3 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. All Ta–C bond lengths are 2.20 Å. All Ta–N bond lengths are 2.27 Å. C4- is bonded to three equivalent Zr2+ and three equivalent Ta5+ atoms to form CZr3Ta3 octahedra that share corners with six equivalent NZr3Ta3 octahedra, edges with six equivalent CZr3Ta3 octahedra, and edges with six equivalent NZr3Ta3 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. N3- is bonded to three equivalent Zr2+ and three equivalent Ta5+ atoms to form NZr3Ta3 octahedra that share corners with six equivalent CZr3Ta3 octahedra, edges with six equivalent CZr3Ta3 octahedra, and edges with six equivalent NZr3Ta3 octahedra. The corner-sharing octahedra tilt angles range from 2–3°.