Li3B3(NH8)2 crystallizes in the monoclinic P2_1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one N(1), one H(1), one H(10), one H(4), one H(6), and one H(8) atom to form distorted LiH5N pentagonal pyramids that share  a cornercorner with one B(3)H4 tetrahedra,  an edgeedge with one B(1)H4 tetrahedra, and  an edgeedge with one B(2)H4 tetrahedra. In the second Li site, Li(2) is bonded in a 7-coordinate geometry to one N(2), one H(1), one H(11), one H(12), one H(2), one H(6), and one H(7) atom. In the third Li site, Li(3) is bonded in a 7-coordinate geometry to one H(10), one H(12), one H(2), one H(3), one H(5), one H(8), and one H(9) atom. There are three inequivalent B sites. In the first B site, B(1) is bonded to one H(1), one H(2), one H(3), and one H(4) atom to form BH4 tetrahedra that share  an edgeedge with one Li(1)H5N pentagonal pyramid. In the second B site, B(2) is bonded to one H(5), one H(6), one H(7), and one H(8) atom to form BH4 tetrahedra that share  an edgeedge with one Li(1)H5N pentagonal pyramid. In the third B site, B(3) is bonded to one H(10), one H(11), one H(12), and one H(9) atom to form BH4 tetrahedra that share  a cornercorner with one Li(1)H5N pentagonal pyramid. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted water-like geometry to one Li(1), one H(13), and one H(14) atom. In the second N site, N(2) is bonded in a distorted water-like geometry to one Li(2), one H(15), and one H(16) atom. There are sixteen inequivalent H sites. In the first H site, H(1) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), and one B(1) atom. In the second H site, H(2) is bonded in a distorted T-shaped geometry to one Li(2), one Li(3), and one B(1) atom. In the third H site, H(3) is bonded in an L-shaped geometry to one Li(3) and one B(1) atom. In the fourth H site, H(4) is bonded in an L-shaped geometry to one Li(1) and one B(1) atom. In the fifth H site, H(5) is bonded in a water-like geometry to one Li(3) and one B(2) atom. In the sixth H site, H(6) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one B(2) atom. In the seventh H site, H(7) is bonded in a water-like geometry to one Li(2) and one B(2) atom. In the eighth H site, H(8) is bonded in a 3-coordinate geometry to one Li(1), one Li(3), and one B(2) atom. In the ninth H site, H(9) is bonded in a bent 120 degrees geometry to one Li(3) and one B(3) atom. In the tenth H site, H(10) is bonded in a 3-coordinate geometry to one Li(1), one Li(3), and one B(3) atom. In the eleventh H site, H(11) is bonded in a water-like geometry to one Li(2) and one B(3) atom. In the twelfth H site, H(12) is bonded in a 3-coordinate geometry to one Li(2), one Li(3), and one B(3) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one N(1) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one N(1) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one N(2) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one N(2) atom.
Li3B3(NH8)2 crystallizes in the monoclinic P2_1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one N(1), one H(1), one H(10), one H(4), one H(6), and one H(8) atom to form distorted LiH5N pentagonal pyramids that share  a cornercorner with one B(3)H4 tetrahedra,  an edgeedge with one B(1)H4 tetrahedra, and  an edgeedge with one B(2)H4 tetrahedra. The Li(1)-N(1) bond length is 2.09 Å. The Li(1)-H(1) bond length is 1.99 Å. The Li(1)-H(10) bond length is 2.06 Å. The Li(1)-H(4) bond length is 2.01 Å. The Li(1)-H(6) bond length is 2.01 Å. The Li(1)-H(8) bond length is 2.01 Å. In the second Li site, Li(2) is bonded in a 7-coordinate geometry to one N(2), one H(1), one H(11), one H(12), one H(2), one H(6), and one H(7) atom. The Li(2)-N(2) bond length is 2.11 Å. The Li(2)-H(1) bond length is 2.22 Å. The Li(2)-H(11) bond length is 2.04 Å. The Li(2)-H(12) bond length is 2.25 Å. The Li(2)-H(2) bond length is 2.13 Å. The Li(2)-H(6) bond length is 2.14 Å. The Li(2)-H(7) bond length is 1.97 Å. In the third Li site, Li(3) is bonded in a 7-coordinate geometry to one H(10), one H(12), one H(2), one H(3), one H(5), one H(8), and one H(9) atom. The Li(3)-H(10) bond length is 2.23 Å. The Li(3)-H(12) bond length is 1.97 Å. The Li(3)-H(2) bond length is 2.12 Å. The Li(3)-H(3) bond length is 2.02 Å. The Li(3)-H(5) bond length is 1.93 Å. The Li(3)-H(8) bond length is 2.14 Å. The Li(3)-H(9) bond length is 1.91 Å. There are three inequivalent B sites. In the first B site, B(1) is bonded to one H(1), one H(2), one H(3), and one H(4) atom to form BH4 tetrahedra that share  an edgeedge with one Li(1)H5N pentagonal pyramid. The B(1)-H(1) bond length is 1.23 Å. The B(1)-H(2) bond length is 1.23 Å. The B(1)-H(3) bond length is 1.23 Å. The B(1)-H(4) bond length is 1.23 Å. In the second B site, B(2) is bonded to one H(5), one H(6), one H(7), and one H(8) atom to form BH4 tetrahedra that share  an edgeedge with one Li(1)H5N pentagonal pyramid. The B(2)-H(5) bond length is 1.22 Å. The B(2)-H(6) bond length is 1.23 Å. The B(2)-H(7) bond length is 1.22 Å. The B(2)-H(8) bond length is 1.23 Å. In the third B site, B(3) is bonded to one H(10), one H(11), one H(12), and one H(9) atom to form BH4 tetrahedra that share  a cornercorner with one Li(1)H5N pentagonal pyramid. The B(3)-H(10) bond length is 1.23 Å. The B(3)-H(11) bond length is 1.22 Å. The B(3)-H(12) bond length is 1.23 Å. The B(3)-H(9) bond length is 1.22 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(1), one H(13), and one H(14) atom. The N(1)-H(13) bond length is 1.03 Å. The N(1)-H(14) bond length is 1.03 Å. In the second N site, N(2) is bonded in a distorted water-like geometry to one Li(2), one H(15), and one H(16) atom. The N(2)-H(15) bond length is 1.03 Å. The N(2)-H(16) bond length is 1.03 Å. There are sixteen inequivalent H sites. In the first H site, H(1) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), and one B(1) atom. In the second H site, H(2) is bonded in a distorted T-shaped geometry to one Li(2), one Li(3), and one B(1) atom. In the third H site, H(3) is bonded in an L-shaped geometry to one Li(3) and one B(1) atom. In the fourth H site, H(4) is bonded in an L-shaped geometry to one Li(1) and one B(1) atom. In the fifth H site, H(5) is bonded in a water-like geometry to one Li(3) and one B(2) atom. In the sixth H site, H(6) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one B(2) atom. In the seventh H site, H(7) is bonded in a water-like geometry to one Li(2) and one B(2) atom. In the eighth H site, H(8) is bonded in a 3-coordinate geometry to one Li(1), one Li(3), and one B(2) atom. In the ninth H site, H(9) is bonded in a bent 120 degrees geometry to one Li(3) and one B(3) atom. In the tenth H site, H(10) is bonded in a 3-coordinate geometry to one Li(1), one Li(3), and one B(3) atom. In the eleventh H site, H(11) is bonded in a water-like geometry to one Li(2) and one B(3) atom. In the twelfth H site, H(12) is bonded in a 3-coordinate geometry to one Li(2), one Li(3), and one B(3) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one N(1) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one N(1) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one N(2) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one N(2) atom.