Li3AlN2 crystallizes in the cubic Ia-3 space group. Li(1) is bonded to one N(2) and three equivalent N(1) atoms to form distorted LiN4 tetrahedra that share corners with four equivalent Al(1)N4 tetrahedra, corners with twelve equivalent Li(1)N4 tetrahedra, edges with two equivalent Al(1)N4 tetrahedra, and edges with four equivalent Li(1)N4 tetrahedra. Al(1) is bonded to one N(2) and three equivalent N(1) atoms to form AlN4 tetrahedra that share corners with four equivalent Al(1)N4 tetrahedra, corners with twelve equivalent Li(1)N4 tetrahedra, and edges with six equivalent Li(1)N4 tetrahedra. There are two inequivalent N sites. In the first N site, N(2) is bonded in a body-centered cubic geometry to six equivalent Li(1) and two equivalent Al(1) atoms. In the second N site, N(1) is bonded in a distorted body-centered cubic geometry to six equivalent Li(1) and two equivalent Al(1) atoms.
Li3AlN2 crystallizes in the cubic Ia-3 space group. Li(1) is bonded to one N(2) and three equivalent N(1) atoms to form distorted LiN4 tetrahedra that share corners with four equivalent Al(1)N4 tetrahedra, corners with twelve equivalent Li(1)N4 tetrahedra, edges with two equivalent Al(1)N4 tetrahedra, and edges with four equivalent Li(1)N4 tetrahedra. The Li(1)-N(2) bond length is 2.12 Å. There are a spread of Li(1)-N(1) bond distances ranging from 2.05-2.15 Å. Al(1) is bonded to one N(2) and three equivalent N(1) atoms to form AlN4 tetrahedra that share corners with four equivalent Al(1)N4 tetrahedra, corners with twelve equivalent Li(1)N4 tetrahedra, and edges with six equivalent Li(1)N4 tetrahedra. The Al(1)-N(2) bond length is 1.88 Å. All Al(1)-N(1) bond lengths are 1.92 Å. There are two inequivalent N sites. In the first N site, N(2) is bonded in a body-centered cubic geometry to six equivalent Li(1) and two equivalent Al(1) atoms. In the second N site, N(1) is bonded in a distorted body-centered cubic geometry to six equivalent Li(1) and two equivalent Al(1) atoms.