In2GaN3 crystallizes in the orthorhombic Ccce space group. In(1) is bonded in a rectangular see-saw-like geometry to one N(1) and three equivalent N(2) atoms. Ga(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form corner-sharing GaN4 tetrahedra. There are two inequivalent N sites. In the first N site, N(2) is bonded to three equivalent In(1) and one Ga(1) atom to form distorted NIn3Ga tetrahedra that share corners with three equivalent N(2)In3Ga tetrahedra, corners with five equivalent N(1)In2Ga2 tetrahedra, and edges with two equivalent N(2)In3Ga tetrahedra. In the second N site, N(1) is bonded to two equivalent In(1) and two equivalent Ga(1) atoms to form distorted NIn2Ga2 tetrahedra that share corners with two equivalent N(1)In2Ga2 tetrahedra and corners with ten equivalent N(2)In3Ga tetrahedra.
In2GaN3 crystallizes in the orthorhombic Ccce space group. In(1) is bonded in a rectangular see-saw-like geometry to one N(1) and three equivalent N(2) atoms. The In(1)-N(1) bond length is 2.27 Å. There are a spread of In(1)-N(2) bond distances ranging from 2.17-2.30 Å. Ga(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form corner-sharing GaN4 tetrahedra. Both Ga(1)-N(1) bond lengths are 1.99 Å. Both Ga(1)-N(2) bond lengths are 1.91 Å. There are two inequivalent N sites. In the first N site, N(2) is bonded to three equivalent In(1) and one Ga(1) atom to form distorted NIn3Ga tetrahedra that share corners with three equivalent N(2)In3Ga tetrahedra, corners with five equivalent N(1)In2Ga2 tetrahedra, and edges with two equivalent N(2)In3Ga tetrahedra. In the second N site, N(1) is bonded to two equivalent In(1) and two equivalent Ga(1) atoms to form distorted NIn2Ga2 tetrahedra that share corners with two equivalent N(1)In2Ga2 tetrahedra and corners with ten equivalent N(2)In3Ga tetrahedra.