Li(OCN) crystallizes in the trigonal R3m space group. Li(1) is bonded to three equivalent N(1) and three equivalent O(1) atoms to form edge-sharing LiN3O3 octahedra. C(1) is bonded in a linear geometry to one N(1) and one O(1) atom. N(1) is bonded to three equivalent Li(1) and one C(1) atom to form distorted corner-sharing NLi3C tetrahedra. O(1) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Li(1) and one C(1) atom.
Li(OCN) crystallizes in the trigonal R3m space group. Li(1) is bonded to three equivalent N(1) and three equivalent O(1) atoms to form edge-sharing LiN3O3 octahedra. All Li(1)-N(1) bond lengths are 2.18 Å. All Li(1)-O(1) bond lengths are 2.28 Å. C(1) is bonded in a linear geometry to one N(1) and one O(1) atom. The C(1)-N(1) bond length is 1.19 Å. The C(1)-O(1) bond length is 1.23 Å. N(1) is bonded to three equivalent Li(1) and one C(1) atom to form distorted corner-sharing NLi3C tetrahedra. O(1) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Li(1) and one C(1) atom.