Li6RuN4 crystallizes in the tetragonal P4_2/nmc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent N(1) atoms to form distorted LiN4 tetrahedra that share corners with four equivalent Ru(1)N4 tetrahedra, corners with eight equivalent Li(2)N4 tetrahedra, edges with two equivalent Li(1)N4 tetrahedra, and edges with four equivalent Li(2)N4 tetrahedra. In the second Li site, Li(2) is bonded to four equivalent N(1) atoms to form distorted LiN4 tetrahedra that share corners with two equivalent Ru(1)N4 tetrahedra, corners with four equivalent Li(1)N4 tetrahedra, corners with eight equivalent Li(2)N4 tetrahedra,  an edgeedge with one Ru(1)N4 tetrahedra, edges with two equivalent Li(1)N4 tetrahedra, and edges with two equivalent Li(2)N4 tetrahedra. Ru(1) is bonded to four equivalent N(1) atoms to form RuN4 tetrahedra that share corners with eight equivalent Li(1)N4 tetrahedra, corners with eight equivalent Li(2)N4 tetrahedra, and edges with four equivalent Li(2)N4 tetrahedra. N(1) is bonded to two equivalent Li(1), four equivalent Li(2), and one Ru(1) atom to form a mixture of distorted corner and edge-sharing NLi6Ru pentagonal bipyramids.
Li6RuN4 crystallizes in the tetragonal P4_2/nmc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent N(1) atoms to form distorted LiN4 tetrahedra that share corners with four equivalent Ru(1)N4 tetrahedra, corners with eight equivalent Li(2)N4 tetrahedra, edges with two equivalent Li(1)N4 tetrahedra, and edges with four equivalent Li(2)N4 tetrahedra. There are two shorter (1.99 Å) and two longer (2.21 Å) Li(1)-N(1) bond lengths. In the second Li site, Li(2) is bonded to four equivalent N(1) atoms to form distorted LiN4 tetrahedra that share corners with two equivalent Ru(1)N4 tetrahedra, corners with four equivalent Li(1)N4 tetrahedra, corners with eight equivalent Li(2)N4 tetrahedra,  an edgeedge with one Ru(1)N4 tetrahedra, edges with two equivalent Li(1)N4 tetrahedra, and edges with two equivalent Li(2)N4 tetrahedra. There are two shorter (2.10 Å) and two longer (2.15 Å) Li(2)-N(1) bond lengths. Ru(1) is bonded to four equivalent N(1) atoms to form RuN4 tetrahedra that share corners with eight equivalent Li(1)N4 tetrahedra, corners with eight equivalent Li(2)N4 tetrahedra, and edges with four equivalent Li(2)N4 tetrahedra. All Ru(1)-N(1) bond lengths are 1.89 Å. N(1) is bonded to two equivalent Li(1), four equivalent Li(2), and one Ru(1) atom to form a mixture of distorted corner and edge-sharing NLi6Ru pentagonal bipyramids.