Li2NH crystallizes in the tetragonal P4_2 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent N(1) atoms to form edge-sharing LiN4 tetrahedra. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to four equivalent H(1) atoms. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent H(1) atoms. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent H(1) atoms. N(1) is bonded in a distorted single-bond geometry to one Li(3), one Li(4), two equivalent Li(1), and one H(1) atom. H(1) is bonded in a distorted single-bond geometry to one Li(3), one Li(4), two equivalent Li(2), and one N(1) atom.
Li2NH crystallizes in the tetragonal P4_2 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent N(1) atoms to form edge-sharing LiN4 tetrahedra. There are two shorter (2.19 Å) and two longer (2.23 Å) Li(1)-N(1) bond lengths. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to four equivalent H(1) atoms. There are two shorter (1.89 Å) and two longer (1.91 Å) Li(2)-H(1) bond lengths. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent H(1) atoms. Both Li(3)-N(1) bond lengths are 2.06 Å. Both Li(3)-H(1) bond lengths are 1.90 Å. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent H(1) atoms. Both Li(4)-N(1) bond lengths are 2.06 Å. Both Li(4)-H(1) bond lengths are 1.92 Å. N(1) is bonded in a distorted single-bond geometry to one Li(3), one Li(4), two equivalent Li(1), and one H(1) atom. The N(1)-H(1) bond length is 1.04 Å. H(1) is bonded in a distorted single-bond geometry to one Li(3), one Li(4), two equivalent Li(2), and one N(1) atom.