Materials Data on Al2GaN3 by Materials Project

Abstract

GaAl2N3 is Chalcopyrite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share corners with four GaN4 tetrahedra and corners with eight AlN4 tetrahedra. There are a spread of Ga–N bond distances ranging from 1.95–1.97 Å. In the second Ga3+ site, Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share corners with four GaN4 tetrahedra and corners with eight AlN4 tetrahedra. There is three shorter (1.95 Å) and one longer (1.98 Å) Ga–N bond length. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with four GaN4 tetrahedra and corners with eight AlN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.89–1.93 Å. In the second Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with five GaN4 tetrahedra and corners with seven AlN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.90–1.92 Å. In the third Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with three GaN4 tetrahedra and corners with nine AlN4 tetrahedra. There is two shorter (1.91 Å) and two longer (1.92 Å) Al–N bond length. In the fourth Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with four GaN4 tetrahedra and corners with eight AlN4 tetrahedra. All Al–N bond lengths are 1.91 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded to one Ga3+ and three Al3+ atoms to form corner-sharing NAl3Ga tetrahedra. In the second N3- site, N3- is bonded to one Ga3+ and three Al3+ atoms to form corner-sharing NAl3Ga tetrahedra. In the third N3- site, N3- is bonded to four Al3+ atoms to form corner-sharing NAl4 tetrahedra. In the fourth N3- site, N3- is bonded to three Ga3+ and one Al3+ atom to form corner-sharing NAlGa3 tetrahedra. In the fifth N3- site, N3- is bonded to two equivalent Ga3+ and two Al3+ atoms to form corner-sharing NAl2Ga2 tetrahedra. In the sixth N3- site, N3- is bonded to one Ga3+ and three Al3+ atoms to form corner-sharing NAl3Ga tetrahedra.