Materials Data on Al5BiN4 by Materials Project

Abstract

Al5BiN4 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Al5BiN4 sheets oriented in the (0, 0, 1) direction. there are five inequivalent Al sites. In the first Al site, Al is bonded in a single-bond geometry to one N atom. The Al–N bond length is 1.93 Å. In the second Al site, Al is bonded to four N atoms to form corner-sharing AlN4 tetrahedra. There is three shorter (1.91 Å) and one longer (1.92 Å) Al–N bond length. In the third Al site, Al is bonded to four N atoms to form corner-sharing AlN4 tetrahedra. There is three shorter (1.91 Å) and one longer (1.92 Å) Al–N bond length. In the fourth Al site, Al is bonded to four N atoms to form corner-sharing AlN4 tetrahedra. There is three shorter (1.91 Å) and one longer (1.92 Å) Al–N bond length. In the fifth Al site, Al is bonded in a trigonal non-coplanar geometry to one Bi and three equivalent N atoms. The Al–Bi bond length is 2.89 Å. All Al–N bond lengths are 1.92 Å. Bi is bonded in a distorted single-bond geometry to one Al atom. There are four inequivalent N sites. In the first N site, N is bonded to four Al atoms to form corner-sharing NAl4 tetrahedra. In the second N site, N is bonded to four Al atoms to form corner-sharing NAl4 tetrahedra. In the third N site, N is bonded to four Al atoms to form corner-sharing NAl4 tetrahedra. In the fourth N site, N is bonded to four Al atoms to form corner-sharing NAl4 tetrahedra.