FeGa2N3 is Chalcopyrite-like structured and crystallizes in the orthorhombic Cmc2_1 space group. Fe(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form FeN4 tetrahedra that share corners with two equivalent Fe(1)N4 tetrahedra and corners with ten equivalent Ga(1)N4 tetrahedra. Ga(1) is bonded to one N(2) and three equivalent N(1) atoms to form GaN4 tetrahedra that share corners with five equivalent Fe(1)N4 tetrahedra and corners with seven equivalent Ga(1)N4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Fe(1) and three equivalent Ga(1) atoms to form NGa3Fe tetrahedra that share corners with five equivalent N(2)Ga2Fe2 tetrahedra and corners with seven equivalent N(1)Ga3Fe tetrahedra. In the second N site, N(2) is bonded to two equivalent Fe(1) and two equivalent Ga(1) atoms to form NGa2Fe2 tetrahedra that share corners with two equivalent N(2)Ga2Fe2 tetrahedra and corners with ten equivalent N(1)Ga3Fe tetrahedra.
FeGa2N3 is Chalcopyrite-like structured and crystallizes in the orthorhombic Cmc2_1 space group. Fe(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form FeN4 tetrahedra that share corners with two equivalent Fe(1)N4 tetrahedra and corners with ten equivalent Ga(1)N4 tetrahedra. Both Fe(1)-N(1) bond lengths are 1.98 Å. There is one shorter (1.99 Å) and one longer (2.01 Å) Fe(1)-N(2) bond length. Ga(1) is bonded to one N(2) and three equivalent N(1) atoms to form GaN4 tetrahedra that share corners with five equivalent Fe(1)N4 tetrahedra and corners with seven equivalent Ga(1)N4 tetrahedra. The Ga(1)-N(2) bond length is 1.96 Å. There are two shorter (1.96 Å) and one longer (1.97 Å) Ga(1)-N(1) bond length. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Fe(1) and three equivalent Ga(1) atoms to form NGa3Fe tetrahedra that share corners with five equivalent N(2)Ga2Fe2 tetrahedra and corners with seven equivalent N(1)Ga3Fe tetrahedra. In the second N site, N(2) is bonded to two equivalent Fe(1) and two equivalent Ga(1) atoms to form NGa2Fe2 tetrahedra that share corners with two equivalent N(2)Ga2Fe2 tetrahedra and corners with ten equivalent N(1)Ga3Fe tetrahedra.