Li3N crystallizes in the hexagonal P6/mmm space group. There are two 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 trigonal planar geometry to three equivalent N(1) atoms. N(1) is bonded to two equivalent Li(1) and six equivalent Li(2) atoms to form a mixture of corner and edge-sharing NLi8 hexagonal bipyramids.
Li3N crystallizes in the hexagonal P6/mmm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a linear geometry to two equivalent N(1) atoms. Both Li(1)-N(1) bond lengths are 1.93 Å. In the second Li site, Li(2) is bonded in a trigonal planar geometry to three equivalent N(1) atoms. All Li(2)-N(1) bond lengths are 2.08 Å. N(1) is bonded to two equivalent Li(1) and six equivalent Li(2) atoms to form a mixture of corner and edge-sharing NLi8 hexagonal bipyramids.