Li5(NiN)3 crystallizes in the hexagonal P-62m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a trigonal planar geometry to three equivalent N(1) atoms. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to three equivalent N(1) atoms. Ni(1) is bonded in a linear geometry to two equivalent N(1) atoms. N(1) is bonded to two equivalent Li(1), three equivalent Li(2), and two equivalent Ni(1) atoms to form a mixture of distorted corner and edge-sharing NLi5Ni2 pentagonal bipyramids.
Li5(NiN)3 crystallizes in the hexagonal P-62m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a trigonal planar geometry to three equivalent N(1) atoms. All Li(1)-N(1) bond lengths are 2.05 Å. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to three equivalent N(1) atoms. There are two shorter (2.11 Å) and one longer (2.39 Å) Li(2)-N(1) bond length. Ni(1) is bonded in a linear geometry to two equivalent N(1) atoms. Both Ni(1)-N(1) bond lengths are 1.73 Å. N(1) is bonded to two equivalent Li(1), three equivalent Li(2), and two equivalent Ni(1) atoms to form a mixture of distorted corner and edge-sharing NLi5Ni2 pentagonal bipyramids.