Na3Li3N2 crystallizes in the monoclinic Pm space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted trigonal non-coplanar geometry to one N(2) and two equivalent N(1) atoms. In the second Na site, Na(2) is bonded in a 3-coordinate geometry to one N(1) and two equivalent N(2) atoms. In the third Na site, Na(3) is bonded in a distorted trigonal planar geometry to one N(2) and two equivalent N(1) atoms. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a linear geometry to two equivalent N(1) atoms. In the second Li site, Li(2) is bonded in a distorted trigonal planar geometry to one N(1) and two equivalent N(2) atoms. In the third Li site, Li(3) is bonded in a linear geometry to two equivalent N(2) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 8-coordinate geometry to one Na(2), two equivalent Na(1), two equivalent Na(3), one Li(2), and two equivalent Li(1) atoms. In the second N site, N(2) is bonded to one Na(1), one Na(3), two equivalent Na(2), two equivalent Li(2), and two equivalent Li(3) atoms to form a mixture of distorted edge and corner-sharing NNa4Li4 hexagonal bipyramids.
Na3Li3N2 crystallizes in the monoclinic Pm space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted trigonal non-coplanar geometry to one N(2) and two equivalent N(1) atoms. The Na(1)-N(2) bond length is 2.56 Å. Both Na(1)-N(1) bond lengths are 2.61 Å. In the second Na site, Na(2) is bonded in a 3-coordinate geometry to one N(1) and two equivalent N(2) atoms. The Na(2)-N(1) bond length is 2.67 Å. Both Na(2)-N(2) bond lengths are 2.53 Å. In the third Na site, Na(3) is bonded in a distorted trigonal planar geometry to one N(2) and two equivalent N(1) atoms. The Na(3)-N(2) bond length is 2.40 Å. Both Na(3)-N(1) bond lengths are 2.44 Å. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a linear geometry to two equivalent N(1) atoms. There is one shorter (1.92 Å) and one longer (1.94 Å) Li(1)-N(1) bond length. In the second Li site, Li(2) is bonded in a distorted trigonal planar geometry to one N(1) and two equivalent N(2) atoms. The Li(2)-N(1) bond length is 2.21 Å. Both Li(2)-N(2) bond lengths are 2.49 Å. In the third Li site, Li(3) is bonded in a linear geometry to two equivalent N(2) atoms. There is one shorter (1.92 Å) and one longer (1.95 Å) Li(3)-N(2) bond length. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 8-coordinate geometry to one Na(2), two equivalent Na(1), two equivalent Na(3), one Li(2), and two equivalent Li(1) atoms. In the second N site, N(2) is bonded to one Na(1), one Na(3), two equivalent Na(2), two equivalent Li(2), and two equivalent Li(3) atoms to form a mixture of distorted edge and corner-sharing NNa4Li4 hexagonal bipyramids.