GaAl3N4 is Chalcopyrite-like structured and crystallizes in the monoclinic Pm space group. Ga(1) is bonded to one N(1), one N(4), and two equivalent N(3) atoms to form GaN4 tetrahedra that share corners with two equivalent Ga(1)N4 tetrahedra, corners with two equivalent Al(3)N4 tetrahedra, corners with four equivalent Al(1)N4 tetrahedra, and corners with four equivalent Al(2)N4 tetrahedra. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to one N(2), one N(3), and two equivalent N(4) atoms to form AlN4 tetrahedra that share corners with two equivalent Al(1)N4 tetrahedra, corners with two equivalent Al(2)N4 tetrahedra, corners with four equivalent Ga(1)N4 tetrahedra, and corners with four equivalent Al(3)N4 tetrahedra. In the second Al site, Al(2) is bonded to one N(2), one N(3), and two equivalent N(1) atoms to form AlN4 tetrahedra that share corners with two equivalent Al(1)N4 tetrahedra, corners with two equivalent Al(2)N4 tetrahedra, corners with four equivalent Ga(1)N4 tetrahedra, and corners with four equivalent Al(3)N4 tetrahedra. In the third Al site, Al(3) is bonded to one N(1), one N(4), and two equivalent N(2) atoms to form AlN4 tetrahedra that share corners with two equivalent Ga(1)N4 tetrahedra, corners with two equivalent Al(3)N4 tetrahedra, corners with four equivalent Al(1)N4 tetrahedra, and corners with four equivalent Al(2)N4 tetrahedra. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Ga(1), one Al(3), and two equivalent Al(2) atoms to form NAl3Ga tetrahedra that share corners with two equivalent N(1)Al3Ga tetrahedra, corners with two equivalent N(4)Al3Ga tetrahedra, corners with four equivalent N(3)Al2Ga2 tetrahedra, and corners with four equivalent N(2)Al4 tetrahedra. In the second N site, N(2) is bonded to one Al(1), one Al(2), and two equivalent Al(3) atoms to form NAl4 tetrahedra that share corners with two equivalent N(3)Al2Ga2 tetrahedra, corners with two equivalent N(2)Al4 tetrahedra, corners with four equivalent N(1)Al3Ga tetrahedra, and corners with four equivalent N(4)Al3Ga tetrahedra. In the third N site, N(3) is bonded to two equivalent Ga(1), one Al(1), and one Al(2) atom to form NAl2Ga2 tetrahedra that share corners with two equivalent N(3)Al2Ga2 tetrahedra, corners with two equivalent N(2)Al4 tetrahedra, corners with four equivalent N(1)Al3Ga tetrahedra, and corners with four equivalent N(4)Al3Ga tetrahedra. In the fourth N site, N(4) is bonded to one Ga(1), one Al(3), and two equivalent Al(1) atoms to form NAl3Ga tetrahedra that share corners with two equivalent N(1)Al3Ga tetrahedra, corners with two equivalent N(4)Al3Ga tetrahedra, corners with four equivalent N(3)Al2Ga2 tetrahedra, and corners with four equivalent N(2)Al4 tetrahedra.
GaAl3N4 is Chalcopyrite-like structured and crystallizes in the monoclinic Pm space group. Ga(1) is bonded to one N(1), one N(4), and two equivalent N(3) atoms to form GaN4 tetrahedra that share corners with two equivalent Ga(1)N4 tetrahedra, corners with two equivalent Al(3)N4 tetrahedra, corners with four equivalent Al(1)N4 tetrahedra, and corners with four equivalent Al(2)N4 tetrahedra. The Ga(1)-N(1) bond length is 1.96 Å. The Ga(1)-N(4) bond length is 1.95 Å. Both Ga(1)-N(3) bond lengths are 1.93 Å. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to one N(2), one N(3), and two equivalent N(4) atoms to form AlN4 tetrahedra that share corners with two equivalent Al(1)N4 tetrahedra, corners with two equivalent Al(2)N4 tetrahedra, corners with four equivalent Ga(1)N4 tetrahedra, and corners with four equivalent Al(3)N4 tetrahedra. The Al(1)-N(2) bond length is 1.90 Å. The Al(1)-N(3) bond length is 1.87 Å. Both Al(1)-N(4) bond lengths are 1.89 Å. In the second Al site, Al(2) is bonded to one N(2), one N(3), and two equivalent N(1) atoms to form AlN4 tetrahedra that share corners with two equivalent Al(1)N4 tetrahedra, corners with two equivalent Al(2)N4 tetrahedra, corners with four equivalent Ga(1)N4 tetrahedra, and corners with four equivalent Al(3)N4 tetrahedra. The Al(2)-N(2) bond length is 1.90 Å. The Al(2)-N(3) bond length is 1.89 Å. Both Al(2)-N(1) bond lengths are 1.89 Å. In the third Al site, Al(3) is bonded to one N(1), one N(4), and two equivalent N(2) atoms to form AlN4 tetrahedra that share corners with two equivalent Ga(1)N4 tetrahedra, corners with two equivalent Al(3)N4 tetrahedra, corners with four equivalent Al(1)N4 tetrahedra, and corners with four equivalent Al(2)N4 tetrahedra. The Al(3)-N(1) bond length is 1.89 Å. The Al(3)-N(4) bond length is 1.90 Å. Both Al(3)-N(2) bond lengths are 1.90 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Ga(1), one Al(3), and two equivalent Al(2) atoms to form NAl3Ga tetrahedra that share corners with two equivalent N(1)Al3Ga tetrahedra, corners with two equivalent N(4)Al3Ga tetrahedra, corners with four equivalent N(3)Al2Ga2 tetrahedra, and corners with four equivalent N(2)Al4 tetrahedra. In the second N site, N(2) is bonded to one Al(1), one Al(2), and two equivalent Al(3) atoms to form NAl4 tetrahedra that share corners with two equivalent N(3)Al2Ga2 tetrahedra, corners with two equivalent N(2)Al4 tetrahedra, corners with four equivalent N(1)Al3Ga tetrahedra, and corners with four equivalent N(4)Al3Ga tetrahedra. In the third N site, N(3) is bonded to two equivalent Ga(1), one Al(1), and one Al(2) atom to form NAl2Ga2 tetrahedra that share corners with two equivalent N(3)Al2Ga2 tetrahedra, corners with two equivalent N(2)Al4 tetrahedra, corners with four equivalent N(1)Al3Ga tetrahedra, and corners with four equivalent N(4)Al3Ga tetrahedra. In the fourth N site, N(4) is bonded to one Ga(1), one Al(3), and two equivalent Al(1) atoms to form NAl3Ga tetrahedra that share corners with two equivalent N(1)Al3Ga tetrahedra, corners with two equivalent N(4)Al3Ga tetrahedra, corners with four equivalent N(3)Al2Ga2 tetrahedra, and corners with four equivalent N(2)Al4 tetrahedra.