Materials Data on Ti3Nb(AlC)2 by Materials Project

Abstract

Ti3Nb(AlC)2 is H-Phase-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Ti–Al bond lengths are 2.90 Å. All Ti–C bond lengths are 2.10 Å. In the second Ti site, Ti is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Ti–Al bond lengths are 2.89 Å. All Ti–C bond lengths are 2.11 Å. In the third Ti site, Ti is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Ti–Al bond lengths are 2.88 Å. All Ti–C bond lengths are 2.12 Å. Nb is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Nb–Al bond lengths are 2.88 Å. All Nb–C bond lengths are 2.20 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Ti and six equivalent Al atoms to form distorted AlTi6Al6 cuboctahedra that share corners with six equivalent AlTi6Al6 cuboctahedra, corners with six CTi3Nb3 octahedra, edges with six equivalent AlTi6Al6 cuboctahedra, edges with six CTi3Nb3 octahedra, and faces with six equivalent AlTi6Al6 cuboctahedra. The corner-sharing octahedra tilt angles range from 19–20°. All Al–Al bond lengths are 3.07 Å. In the second Al site, Al is bonded to three equivalent Ti, three equivalent Nb, and six equivalent Al atoms to form distorted AlTi3Nb3Al6 cuboctahedra that share corners with six equivalent AlTi3Nb3Al6 cuboctahedra, corners with six CTi3Nb3 octahedra, edges with six equivalent AlTi3Nb3Al6 cuboctahedra, edges with six CTi3Nb3 octahedra, and faces with six equivalent AlTi3Nb3Al6 cuboctahedra. The corner-sharing octahedra tilt angles range from 16–19°. All Al–Al bond lengths are 3.07 Å. There are two inequivalent C sites. In the first C site, C is bonded to three equivalent Ti and three equivalent Nb atoms to form CTi3Nb3 octahedra that share corners with six AlTi6Al6 cuboctahedra, edges with six AlTi6Al6 cuboctahedra, and edges with six equivalent CTi3Nb3 octahedra. In the second C site, C is bonded to six Ti atoms to form CTi6 octahedra that share corners with six AlTi6Al6 cuboctahedra, edges with six AlTi6Al6 cuboctahedra, and edges with six equivalent CTi6 octahedra.