Li3CuN2 crystallizes in the orthorhombic Cmce space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent N(2) atoms. In the second Li site, Li(2) is bonded in a 2-coordinate geometry to two equivalent N(1) and two equivalent N(2) atoms. Cu(1) is bonded in a distorted trigonal planar geometry to one N(1) and two equivalent N(2) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Li(2), four equivalent Li(1), and one Cu(1) atom to form a mixture of distorted corner and edge-sharing NLi6Cu pentagonal bipyramids. In the second N site, N(2) is bonded in a distorted body-centered cubic geometry to two equivalent Li(2), four equivalent Li(1), and two equivalent Cu(1) atoms.
Li3CuN2 crystallizes in the orthorhombic Cmce space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent N(2) atoms. There is one shorter (2.06 Å) and one longer (2.14 Å) Li(1)-N(1) bond length. There is one shorter (2.22 Å) and one longer (2.29 Å) Li(1)-N(2) bond length. In the second Li site, Li(2) is bonded in a 2-coordinate geometry to two equivalent N(1) and two equivalent N(2) atoms. There is one shorter (2.01 Å) and one longer (2.02 Å) Li(2)-N(1) bond length. Both Li(2)-N(2) bond lengths are 2.36 Å. Cu(1) is bonded in a distorted trigonal planar geometry to one N(1) and two equivalent N(2) atoms. The Cu(1)-N(1) bond length is 1.88 Å. Both Cu(1)-N(2) bond lengths are 1.86 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Li(2), four equivalent Li(1), and one Cu(1) atom to form a mixture of distorted corner and edge-sharing NLi6Cu pentagonal bipyramids. In the second N site, N(2) is bonded in a distorted body-centered cubic geometry to two equivalent Li(2), four equivalent Li(1), and two equivalent Cu(1) atoms.