NaLi5N2 crystallizes in the tetragonal P4/mmm space group. Na(1) is bonded in a 14-coordinate geometry to eight equivalent Li(1), two equivalent N(1), and four equivalent N(2) atoms. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent Na(1), two equivalent Li(2), two equivalent N(1), and two equivalent N(2) atoms to form a mixture of distorted face, corner, and edge-sharing LiNa2Li2N4 tetrahedra. In the second Li site, Li(2) is bonded in a 14-coordinate geometry to eight equivalent Li(1), two equivalent N(2), and four equivalent N(1) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted body-centered cubic geometry to two equivalent Na(1), four equivalent Li(2), and eight equivalent Li(1) atoms. In the second N site, N(2) is bonded in a distorted body-centered cubic geometry to four equivalent Na(1), two equivalent Li(2), and eight equivalent Li(1) atoms.
NaLi5N2 crystallizes in the tetragonal P4/mmm space group. Na(1) is bonded in a 14-coordinate geometry to eight equivalent Li(1), two equivalent N(1), and four equivalent N(2) atoms. All Na(1)-Li(1) bond lengths are 2.29 Å. Both Na(1)-N(1) bond lengths are 2.62 Å. All Na(1)-N(2) bond lengths are 2.62 Å. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent Na(1), two equivalent Li(2), two equivalent N(1), and two equivalent N(2) atoms to form a mixture of distorted face, corner, and edge-sharing LiNa2Li2N4 tetrahedra. Both Li(1)-Li(2) bond lengths are 2.25 Å. Both Li(1)-N(1) bond lengths are 2.25 Å. Both Li(1)-N(2) bond lengths are 2.29 Å. In the second Li site, Li(2) is bonded in a 14-coordinate geometry to eight equivalent Li(1), two equivalent N(2), and four equivalent N(1) atoms. Both Li(2)-N(2) bond lengths are 2.62 Å. All Li(2)-N(1) bond lengths are 2.62 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted body-centered cubic geometry to two equivalent Na(1), four equivalent Li(2), and eight equivalent Li(1) atoms. In the second N site, N(2) is bonded in a distorted body-centered cubic geometry to four equivalent Na(1), two equivalent Li(2), and eight equivalent Li(1) atoms.