Li3N2H3 crystallizes in the monoclinic Pm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form distorted corner-sharing LiN4 tetrahedra. In the second Li site, Li(2) is bonded in a 1-coordinate geometry to one N(2) atom. In the third Li site, Li(3) is bonded in a 7-coordinate geometry to one N(1), two equivalent N(2), two equivalent H(1), and two equivalent H(2) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted water-like geometry to one Li(3), two equivalent Li(1), and two equivalent H(1) atoms. In the second N site, N(2) is bonded in a distorted single-bond geometry to one Li(2), two equivalent Li(1), two equivalent Li(3), and one H(2) atom. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one Li(3) and one N(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to two equivalent Li(3) and one N(2) atom.
Li3N2H3 crystallizes in the monoclinic Pm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form distorted corner-sharing LiN4 tetrahedra. There is one shorter (2.12 Å) and one longer (2.24 Å) Li(1)-N(1) bond length. Both Li(1)-N(2) bond lengths are 2.11 Å. In the second Li site, Li(2) is bonded in a 1-coordinate geometry to one N(2) atom. The Li(2)-N(2) bond length is 1.95 Å. In the third Li site, Li(3) is bonded in a 7-coordinate geometry to one N(1), two equivalent N(2), two equivalent H(1), and two equivalent H(2) atoms. The Li(3)-N(1) bond length is 2.19 Å. Both Li(3)-N(2) bond lengths are 2.10 Å. Both Li(3)-H(1) bond lengths are 2.16 Å. Both Li(3)-H(2) bond lengths are 2.09 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted water-like geometry to one Li(3), two equivalent Li(1), and two equivalent H(1) atoms. Both N(1)-H(1) bond lengths are 1.03 Å. In the second N site, N(2) is bonded in a distorted single-bond geometry to one Li(2), two equivalent Li(1), two equivalent Li(3), and one H(2) atom. The N(2)-H(2) bond length is 1.04 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one Li(3) and one N(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to two equivalent Li(3) and one N(2) atom.