Li3CN2 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to two equivalent N(1) and two equivalent N(2) atoms. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to two equivalent C(1), two equivalent N(1), and two equivalent N(2) atoms. In the third Li site, Li(3) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form distorted corner-sharing LiN4 tetrahedra. C(1) is bonded in a 2-coordinate geometry to two equivalent Li(2), one N(1), and one N(2) atom. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 7-coordinate geometry to two equivalent Li(1), two equivalent Li(2), two equivalent Li(3), and one C(1) atom. In the second N site, N(2) is bonded in a 6-coordinate geometry to two equivalent Li(1), two equivalent Li(2), two equivalent Li(3), and one C(1) atom.
Li3CN2 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to two equivalent N(1) and two equivalent N(2) atoms. There is one shorter (2.12 Å) and one longer (2.39 Å) Li(1)-N(1) bond length. There is one shorter (2.04 Å) and one longer (2.21 Å) Li(1)-N(2) bond length. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to two equivalent C(1), two equivalent N(1), and two equivalent N(2) atoms. There is one shorter (2.17 Å) and one longer (2.32 Å) Li(2)-C(1) bond length. There is one shorter (2.05 Å) and one longer (2.25 Å) Li(2)-N(1) bond length. There is one shorter (2.13 Å) and one longer (2.44 Å) Li(2)-N(2) bond length. In the third Li site, Li(3) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form distorted corner-sharing LiN4 tetrahedra. There is one shorter (2.04 Å) and one longer (2.18 Å) Li(3)-N(1) bond length. There is one shorter (2.09 Å) and one longer (2.14 Å) Li(3)-N(2) bond length. C(1) is bonded in a 2-coordinate geometry to two equivalent Li(2), one N(1), and one N(2) atom. The C(1)-N(1) bond length is 1.31 Å. The C(1)-N(2) bond length is 1.31 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 7-coordinate geometry to two equivalent Li(1), two equivalent Li(2), two equivalent Li(3), and one C(1) atom. In the second N site, N(2) is bonded in a 6-coordinate geometry to two equivalent Li(1), two equivalent Li(2), two equivalent Li(3), and one C(1) atom.