Li2NH crystallizes in the orthorhombic Ima2 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent Li(6), one N(1), one N(2), and two equivalent N(3) atoms to form corner-sharing LiLi2N4 tetrahedra. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one N(1), one N(2), and two equivalent H(3) atoms. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to two equivalent Li(6), one N(1), one N(2), two equivalent N(3), one H(1), and one H(2) atom. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one Li(6), one N(3), two equivalent N(1), one H(1), and one H(3) atom. In the fifth Li site, Li(5) is bonded in a 5-coordinate geometry to one Li(6), one N(3), two equivalent N(2), one H(2), and one H(3) atom. In the sixth Li site, Li(6) is bonded in a 14-coordinate geometry to two equivalent Li(1), two equivalent Li(3), two equivalent Li(4), two equivalent Li(5), one N(1), one N(2), and four equivalent N(3) atoms. There are three inequivalent N sites. In the first N site, N(1) is bonded in a distorted single-bond geometry to one Li(1), one Li(2), one Li(3), one Li(6), four equivalent Li(4), and one H(1) atom. In the second N site, N(2) is bonded in a distorted single-bond geometry to one Li(1), one Li(2), one Li(3), one Li(6), four equivalent Li(5), and one H(2) atom. In the third N site, N(3) is bonded in a distorted single-bond geometry to one Li(1), one Li(3), one Li(4), one Li(5), two equivalent Li(6), and one H(3) atom. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one Li(3), two equivalent Li(4), and one N(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one Li(3), two equivalent Li(5), and one N(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one Li(2), one Li(4), one Li(5), and one N(3) atom.
Li2NH crystallizes in the orthorhombic Ima2 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent Li(6), one N(1), one N(2), and two equivalent N(3) atoms to form corner-sharing LiLi2N4 tetrahedra. There is one shorter (2.26 Å) and one longer (2.35 Å) Li(1)-Li(6) bond length. The Li(1)-N(1) bond length is 1.96 Å. The Li(1)-N(2) bond length is 1.98 Å. Both Li(1)-N(3) bond lengths are 2.07 Å. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one N(1), one N(2), and two equivalent H(3) atoms. The Li(2)-N(1) bond length is 2.14 Å. The Li(2)-N(2) bond length is 2.17 Å. Both Li(2)-H(3) bond lengths are 2.17 Å. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to two equivalent Li(6), one N(1), one N(2), two equivalent N(3), one H(1), and one H(2) atom. Both Li(3)-Li(6) bond lengths are 2.23 Å. The Li(3)-N(1) bond length is 2.15 Å. The Li(3)-N(2) bond length is 2.16 Å. Both Li(3)-N(3) bond lengths are 2.13 Å. The Li(3)-H(1) bond length is 1.98 Å. The Li(3)-H(2) bond length is 1.95 Å. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one Li(6), one N(3), two equivalent N(1), one H(1), and one H(3) atom. The Li(4)-Li(6) bond length is 2.32 Å. The Li(4)-N(3) bond length is 2.12 Å. There is one shorter (2.13 Å) and one longer (2.14 Å) Li(4)-N(1) bond length. The Li(4)-H(1) bond length is 2.06 Å. The Li(4)-H(3) bond length is 2.13 Å. In the fifth Li site, Li(5) is bonded in a 5-coordinate geometry to one Li(6), one N(3), two equivalent N(2), one H(2), and one H(3) atom. The Li(5)-Li(6) bond length is 2.27 Å. The Li(5)-N(3) bond length is 2.11 Å. There is one shorter (2.13 Å) and one longer (2.14 Å) Li(5)-N(2) bond length. The Li(5)-H(2) bond length is 2.05 Å. The Li(5)-H(3) bond length is 2.17 Å. In the sixth Li site, Li(6) is bonded in a 14-coordinate geometry to two equivalent Li(1), two equivalent Li(3), two equivalent Li(4), two equivalent Li(5), one N(1), one N(2), and four equivalent N(3) atoms. The Li(6)-N(1) bond length is 2.54 Å. The Li(6)-N(2) bond length is 2.37 Å. There are two shorter (2.32 Å) and two longer (2.40 Å) Li(6)-N(3) bond lengths. There are three inequivalent N sites. In the first N site, N(1) is bonded in a distorted single-bond geometry to one Li(1), one Li(2), one Li(3), one Li(6), four equivalent Li(4), and one H(1) atom. The N(1)-H(1) bond length is 1.04 Å. In the second N site, N(2) is bonded in a distorted single-bond geometry to one Li(1), one Li(2), one Li(3), one Li(6), four equivalent Li(5), and one H(2) atom. The N(2)-H(2) bond length is 1.04 Å. In the third N site, N(3) is bonded in a distorted single-bond geometry to one Li(1), one Li(3), one Li(4), one Li(5), two equivalent Li(6), and one H(3) atom. The N(3)-H(3) bond length is 1.04 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one Li(3), two equivalent Li(4), and one N(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one Li(3), two equivalent Li(5), and one N(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one Li(2), one Li(4), one Li(5), and one N(3) atom.