LiBC3H10O2 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one H(1), one H(12), one H(13), one H(2), one O(2), and one O(3) atom to form distorted LiH4O2 octahedra that share  a cornercorner with one C(3)H2O2 tetrahedra,  a cornercorner with one C(6)H2O2 tetrahedra,  an edgeedge with one B(1)H4 tetrahedra, and  an edgeedge with one B(2)H4 tetrahedra. The Li(1)-H(1) bond length is 1.99 Å. The Li(1)-H(12) bond length is 1.96 Å. The Li(1)-H(13) bond length is 2.01 Å. The Li(1)-H(2) bond length is 1.96 Å. The Li(1)-O(2) bond length is 1.99 Å. The Li(1)-O(3) bond length is 2.00 Å. In the second Li site, Li(2) is bonded to one H(11), one H(14), one H(3), one H(4), one O(1), and one O(4) atom to form distorted LiH4O2 pentagonal pyramids that share  a cornercorner with one C(3)H2O2 tetrahedra,  a cornercorner with one C(6)H2O2 tetrahedra,  an edgeedge with one B(1)H4 tetrahedra, and  an edgeedge with one B(2)H4 tetrahedra. The Li(2)-H(11) bond length is 1.95 Å. The Li(2)-H(14) bond length is 1.99 Å. The Li(2)-H(3) bond length is 1.97 Å. The Li(2)-H(4) bond length is 1.96 Å. The Li(2)-O(1) bond length is 1.98 Å. The Li(2)-O(4) bond length is 2.02 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded to one H(11), one H(12), one H(13), and one H(14) atom to form BH4 tetrahedra that share  an edgeedge with one Li(1)H4O2 octahedra and  an edgeedge with one Li(2)H4O2 pentagonal pyramid. The B(1)-H(11) bond length is 1.23 Å. The B(1)-H(12) bond length is 1.23 Å. The B(1)-H(13) bond length is 1.23 Å. The B(1)-H(14) bond length is 1.22 Å. In the second B site, B(2) 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)H4O2 octahedra and  an edgeedge with one Li(2)H4O2 pentagonal pyramid. The B(2)-H(1) bond length is 1.23 Å. The B(2)-H(2) bond length is 1.23 Å. The B(2)-H(3) bond length is 1.23 Å. The B(2)-H(4) bond length is 1.23 Å. There are six inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal non-coplanar geometry to one H(5), one H(6), and one O(1) atom. The C(1)-H(5) bond length is 1.10 Å. The C(1)-H(6) bond length is 1.10 Å. The C(1)-O(1) bond length is 1.45 Å. In the second C site, C(2) is bonded in a distorted trigonal non-coplanar geometry to one H(7), one H(8), and one O(2) atom. The C(2)-H(7) bond length is 1.10 Å. The C(2)-H(8) bond length is 1.10 Å. The C(2)-O(2) bond length is 1.46 Å. In the third C site, C(3) is bonded to one H(10), one H(9), one O(1), and one O(2) atom to form CH2O2 tetrahedra that share  a cornercorner with one Li(1)H4O2 octahedra and  a cornercorner with one Li(2)H4O2 pentagonal pyramid. The corner-sharing octahedral tilt angles are 56°. The C(3)-H(10) bond length is 1.10 Å. The C(3)-H(9) bond length is 1.10 Å. The C(3)-O(1) bond length is 1.42 Å. The C(3)-O(2) bond length is 1.43 Å. In the fourth C site, C(4) is bonded in a distorted trigonal non-coplanar geometry to one H(15), one H(16), and one O(3) atom. The C(4)-H(15) bond length is 1.10 Å. The C(4)-H(16) bond length is 1.09 Å. The C(4)-O(3) bond length is 1.45 Å. In the fifth C site, C(5) is bonded in a distorted trigonal non-coplanar geometry to one H(17), one H(18), and one O(4) atom. The C(5)-H(17) bond length is 1.10 Å. The C(5)-H(18) bond length is 1.10 Å. The C(5)-O(4) bond length is 1.46 Å. In the sixth C site, C(6) is bonded to one H(19), one H(20), one O(3), and one O(4) atom to form CH2O2 tetrahedra that share  a cornercorner with one Li(1)H4O2 octahedra and  a cornercorner with one Li(2)H4O2 pentagonal pyramid. The corner-sharing octahedral tilt angles are 53°. The C(6)-H(19) bond length is 1.10 Å. The C(6)-H(20) bond length is 1.10 Å. The C(6)-O(3) bond length is 1.42 Å. The C(6)-O(4) bond length is 1.44 Å. There are twenty inequivalent H sites. In the first H site, H(1) is bonded in an L-shaped geometry to one Li(1) and one B(2) atom. In the second H site, H(2) is bonded in an L-shaped geometry to one Li(1) and one B(2) atom. In the third H site, H(3) is bonded in an L-shaped geometry to one Li(2) and one B(2) atom. In the fourth H site, H(4) is bonded in an L-shaped geometry to one Li(2) and one B(2) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(1) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(1) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(2) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(2) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(3) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(3) atom. In the eleventh H site, H(11) is bonded in an L-shaped geometry to one Li(2) and one B(1) atom. In the twelfth H site, H(12) is bonded in an L-shaped geometry to one Li(1) and one B(1) atom. In the thirteenth H site, H(13) is bonded in an L-shaped geometry to one Li(1) and one B(1) atom. In the fourteenth H site, H(14) is bonded in an L-shaped geometry to one Li(2) and one B(1) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(4) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one C(4) atom. In the seventeenth H site, H(17) is bonded in a single-bond geometry to one C(5) atom. In the eighteenth H site, H(18) is bonded in a single-bond geometry to one C(5) atom. In the nineteenth H site, H(19) is bonded in a single-bond geometry to one C(6) atom. In the twentieth H site, H(20) is bonded in a single-bond geometry to one C(6) atom. There are four inequivalent O sites. In the first O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one C(4), and one C(6) atom. In the second O site, O(4) is bonded in a trigonal non-coplanar geometry to one Li(2), one C(5), and one C(6) atom. In the third O site, O(1) is bonded in a trigonal planar geometry to one Li(2), one C(1), and one C(3) atom. In the fourth O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one C(2), and one C(3) atom. Linkers: 8 C1COCO1. Metal clusters: 8 [Li]. The MOF has largest included sphere 1.99 A, density 1.11 g/cm3, surface area 6462.87 m2/g, accessible volume 0.14 cm3/g