Materials Data on Al5C3N by Materials Project

Abstract

Al5C3N is Aluminum carbonitride-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to two equivalent C4- and three equivalent N3- atoms to form AlC2N3 trigonal bipyramids that share corners with two equivalent AlC4 tetrahedra, corners with six equivalent AlC2N3 trigonal bipyramids, and edges with six equivalent AlC3N trigonal pyramids. Both Al–C bond lengths are 2.31 Å. All Al–N bond lengths are 1.93 Å. In the second Al3+ site, Al3+ is bonded to three equivalent C4- and one N3- atom to form AlC3N trigonal pyramids that share corners with three equivalent AlC4 tetrahedra, corners with seven equivalent AlC3N trigonal pyramids, and edges with three equivalent AlC2N3 trigonal bipyramids. All Al–C bond lengths are 1.95 Å. The Al–N bond length is 2.02 Å. In the third Al3+ site, Al3+ is bonded to four C4- atoms to form AlC4 tetrahedra that share corners with nine equivalent AlC4 tetrahedra, a cornercorner with one AlC2N3 trigonal bipyramid, corners with three equivalent AlC3N trigonal pyramids, and edges with three equivalent AlC4 tetrahedra. There are one shorter (1.93 Å) and three longer (2.18 Å) Al–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to five Al3+ atoms to form CAl5 trigonal bipyramids that share corners with three equivalent CAl6 octahedra, corners with seven equivalent CAl5 trigonal bipyramids, and edges with three equivalent NAl5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. In the second C4- site, C4- is bonded to six equivalent Al3+ atoms to form CAl6 octahedra that share corners with six equivalent CAl5 trigonal bipyramids and edges with six equivalent CAl6 octahedra. N3- is bonded to five Al3+ atoms to form NAl5 trigonal bipyramids that share corners with six equivalent NAl5 trigonal bipyramids and edges with six equivalent CAl5 trigonal bipyramids.