Materials Data on ZrNbCN by Materials Project
ZrNbCN 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 NbC3N3 octahedra, edges with six equivalent ZrC3N3 octahedra, and edges with six equivalent NbC3N3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Zr–C bond lengths are 2.30 Å. All Zr–N bond lengths are 2.33 Å. Nb5+ is bonded to three equivalent C4- and three equivalent N3- atoms to form NbC3N3 octahedra that share corners with six equivalent ZrC3N3 octahedra, edges with six equivalent ZrC3N3 octahedra, and edges with six equivalent NbC3N3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Nb–C bond lengths are 2.23 Å. All Nb–N bond lengths are 2.29 Å. C4- is bonded to three equivalent Zr2+ and three equivalent Nb5+ atoms to form CZr3Nb3 octahedra that share corners with six equivalent NZr3Nb3 octahedra, edges with six equivalent CZr3Nb3 octahedra, and edges with six equivalent NZr3Nb3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. N3- is bonded to three equivalent Zr2+ and three equivalent Nb5+ atoms to form NZr3Nb3 octahedra that share corners with six equivalent CZr3Nb3 octahedra, edges with six equivalent CZr3Nb3 octahedra, and edges with six equivalent NZr3Nb3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°.