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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on AlGaN2 by Materials Project

GaAlN2 is Chalcopyrite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Ga3+ is bonded to four equivalent N3- atoms to form GaN4 tetrahedra that share corners with four equivalent GaN4 tetrahedra and corners with eight equivalent AlN4 tetrahedra. All Ga–N bond lengths are 1.97 Å. Al3+ is bonded to four equivalent N3- atoms to form AlN4 tetrahedra that share corners with four equivalent AlN4 tetrahedra and corners with eight equivalent GaN4 tetrahedra. All Al–N bond lengths are 1.91 Å. N3- is bonded to two equivalent Ga3+ and two equivalent Al3+ atoms to form corner-sharing NAl2Ga2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlGaN2 by Materials Project

GaAlN2 is Lavarevi\'{c}ite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share corners with six equivalent GaN4 tetrahedra and corners with six equivalent AlN4 tetrahedra. There is three shorter (1.95 Å) and one longer (1.98 Å) Ga–N bond length. Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with six equivalent GaN4 tetrahedra and corners with six equivalent AlN4 tetrahedra. There is one shorter (1.91 Å) and three longer (1.92 Å) Al–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to one Ga3+ and three equivalent Al3+ atoms to form corner-sharing NAl3Ga tetrahedra. In the second N3- site, N3- is bonded to three equivalent Ga3+ and one Al3+ atom to form corner-sharing NAlGa3 tetrahedra.

36 MATERIALS SCIENCE↗