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LiNiN crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.09 Å. Ni2+ is bonded in a linear geometry to two equivalent N3- atoms. Both Ni–N bond lengths are 1.71 Å. N3- is bonded to three equivalent Li1+ and two equivalent Ni2+ atoms to form corner-sharing NLi3Ni2 trigonal bipyramids.
Li7NiN4 is alpha bismuth trifluoride-derived structured and crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four N+2.50- atoms to form LiN4 tetrahedra that share corners with two equivalent NiN4 tetrahedra, corners with fourteen LiN4 tetrahedra, an edgeedge with one NiN4 tetrahedra, and edges with five LiN4 tetrahedra. There are two shorter (2.08 Å) and two longer (2.16 Å) Li–N bond lengths. In the second Li1+ site, Li1+ is bonded to four N+2.50- atoms to form LiN4 tetrahedra that share corners with two NiN4 tetrahedra, corners with fourteen LiN4 tetrahedra, an edgeedge with one NiN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.05–2.20 Å. In the third Li1+ site, Li1+ is bonded to four N+2.50- atoms to form LiN4 tetrahedra that share corners with four NiN4 tetrahedra, corners with twelve LiN4 tetrahedra, and edges with six equivalent LiN4 tetrahedra. There are three shorter (2.14 Å) and one longer (2.20 Å) Li–N bond lengths. In the fourth Li1+ site, Li1+ is bonded to four equivalent N+2.50- atoms to form distorted LiN4 tetrahedra that share corners with sixteen LiN4 tetrahedra, edges with two equivalent NiN4 tetrahedra, and edges with four LiN4 tetrahedra. All Li–N bond lengths are 2.08 Å. In the fifth Li1+ site, Li1+ is bonded to four equivalent N+2.50- atoms to form LiN4 tetrahedra that share corners with four equivalent NiN4 tetrahedra, corners with twelve LiN4 tetrahedra, and edges with six LiN4 tetrahedra. All Li–N bond lengths are 2.14 Å. There are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to four equivalent N+2.50- atoms to form NiN4 tetrahedra that share corners with sixteen LiN4 tetrahedra and edges with six equivalent LiN4 tetrahedra. All Ni–N bond lengths are 1.87 Å. In the second Ni3+ site, Ni3+ is bonded to four equivalent N+2.50- atoms to form NiN4 tetrahedra that share corners with sixteen LiN4 tetrahedra and edges with six LiN4 tetrahedra. All Ni–N bond lengths are 1.89 Å. There are two inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- is bonded in a body-centered cubic geometry to seven Li1+ and one Ni3+ atom. In the second N+2.50- site, N+2.50- is bonded in a body-centered cubic geometry to seven Li1+ and one Ni3+ atom.
Li5(NiN)3 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.08 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three equivalent N3- atoms. There are two shorter (2.13 Å) and one longer (2.42 Å) Li–N bond lengths. Ni+1.33+ is bonded in a linear geometry to two equivalent N3- atoms. Both Ni–N bond lengths are 1.74 Å. N3- is bonded to five Li1+ and two equivalent Ni+1.33+ atoms to form a mixture of distorted edge and corner-sharing NLi5Ni2 pentagonal bipyramids.
Li6Ni2N3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of Li–N bond distances ranging from 2.01–2.10 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three N3- atoms. There are a spread of Li–N bond distances ranging from 2.05–2.46 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are two shorter (2.13 Å) and one longer (2.33 Å) Li–N bond lengths. In the fourth Li1+ site, Li1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Li–N bond lengths are 1.76 Å. Ni+1.50+ is bonded in a linear geometry to two equivalent N3- atoms. Both Ni–N bond lengths are 1.76 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to seven Li1+ atoms to form distorted NLi7 pentagonal bipyramids that share corners with four NLi7 pentagonal bipyramids and edges with four equivalent NLi5Ni2 pentagonal bipyramids. In the second N3- site, N3- is bonded to five Li1+ and two equivalent Ni+1.50+ atoms to form a mixture of distorted corner and edge-sharing NLi5Ni2 pentagonal bipyramids.