Materials Data on TiAl2Cr3C2 by Materials Project

Abstract

TiCr3Al2C2 is H-Phase-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Ti is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Ti–Al bond lengths are 2.84 Å. All Ti–C bond lengths are 2.08 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Cr–Al bond lengths are 2.70 Å. All Cr–C bond lengths are 1.96 Å. In the second Cr site, Cr is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Cr–Al bond lengths are 2.67 Å. All Cr–C bond lengths are 1.98 Å. In the third Cr site, Cr is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Cr–Al bond lengths are 2.64 Å. All Cr–C bond lengths are 1.97 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Cr and six equivalent Al atoms to form AlAl6Cr6 cuboctahedra that share corners with six equivalent AlAl6Cr6 cuboctahedra, corners with six CTi3Cr3 octahedra, edges with six equivalent AlAl6Cr6 cuboctahedra, edges with six CTi3Cr3 octahedra, and faces with six equivalent AlAl6Cr6 cuboctahedra. The corner-sharing octahedra tilt angles range from 19–20°. All Al–Al bond lengths are 2.90 Å. In the second Al site, Al is bonded to three equivalent Ti, three equivalent Cr, and six equivalent Al atoms to form AlTi3Al6Cr3 cuboctahedra that share corners with six equivalent AlTi3Al6Cr3 cuboctahedra, corners with six CTi3Cr3 octahedra, edges with six equivalent AlTi3Al6Cr3 cuboctahedra, edges with six CTi3Cr3 octahedra, and faces with six equivalent AlTi3Al6Cr3 cuboctahedra. The corner-sharing octahedra tilt angles range from 18–19°. All Al–Al bond lengths are 2.90 Å. There are two inequivalent C sites. In the first C site, C is bonded to three equivalent Ti and three equivalent Cr atoms to form CTi3Cr3 octahedra that share corners with six AlAl6Cr6 cuboctahedra, edges with six AlAl6Cr6 cuboctahedra, and edges with six equivalent CTi3Cr3 octahedra. In the second C site, C is bonded to six Cr atoms to form CCr6 octahedra that share corners with six AlAl6Cr6 cuboctahedra, edges with six AlAl6Cr6 cuboctahedra, and edges with six equivalent CCr6 octahedra.