Materials Data on TaNbCN by Materials Project

Abstract

TaNbCN is alpha Po-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ta5+ is bonded to three equivalent C4- and three equivalent N3- atoms to form TaC3N3 octahedra that share corners with six equivalent NbC3N3 octahedra, edges with six equivalent TaC3N3 octahedra, and edges with six equivalent NbC3N3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. All Ta–C bond lengths are 2.17 Å. All Ta–N bond lengths are 2.26 Å. Nb2+ is bonded to three equivalent C4- and three equivalent N3- atoms to form NbC3N3 octahedra that share corners with six equivalent TaC3N3 octahedra, edges with six equivalent TaC3N3 octahedra, and edges with six equivalent NbC3N3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. All Nb–C bond lengths are 2.19 Å. All Nb–N bond lengths are 2.35 Å. C4- is bonded to three equivalent Ta5+ and three equivalent Nb2+ atoms to form CTa3Nb3 octahedra that share corners with six equivalent NTa3Nb3 octahedra, edges with six equivalent CTa3Nb3 octahedra, and edges with six equivalent NTa3Nb3 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. N3- is bonded to three equivalent Ta5+ and three equivalent Nb2+ atoms to form NTa3Nb3 octahedra that share corners with six equivalent CTa3Nb3 octahedra, edges with six equivalent CTa3Nb3 octahedra, and edges with six equivalent NTa3Nb3 octahedra. The corner-sharing octahedra tilt angles range from 3–5°.