LiH16(CN)4 is Indium-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four LiH16(CN)4 clusters. Li(1) is bonded in a distorted tetrahedral geometry to one N(1), one N(2), one N(3), and one N(4) atom. The Li(1)-N(1) bond length is 2.07 Å. The Li(1)-N(2) bond length is 2.09 Å. The Li(1)-N(3) bond length is 2.07 Å. The Li(1)-N(4) bond length is 2.07 Å. There are four inequivalent C sites. In the first C site, C(1) is bonded in a 3-coordinate geometry to one N(1), one H(10), and one H(9) atom. The C(1)-N(1) bond length is 1.48 Å. The C(1)-H(10) bond length is 1.03 Å. The C(1)-H(9) bond length is 1.10 Å. In the second C site, C(2) is bonded in a 3-coordinate geometry to one N(2), one H(11), and one H(12) atom. The C(2)-N(2) bond length is 1.48 Å. The C(2)-H(11) bond length is 1.03 Å. The C(2)-H(12) bond length is 1.00 Å. In the third C site, C(3) is bonded in a distorted trigonal non-coplanar geometry to one N(3), one H(15), and one H(16) atom. The C(3)-N(3) bond length is 1.46 Å. The C(3)-H(15) bond length is 1.01 Å. The C(3)-H(16) bond length is 1.04 Å. In the fourth C site, C(4) is bonded in a 3-coordinate geometry to one N(4), one H(13), and one H(14) atom. The C(4)-N(4) bond length is 1.46 Å. The C(4)-H(13) bond length is 1.06 Å. The C(4)-H(14) bond length is 1.01 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a 4-coordinate geometry to one Li(1), one C(1), one H(1), and one H(2) atom. The N(1)-H(1) bond length is 0.96 Å. The N(1)-H(2) bond length is 0.90 Å. In the second N site, N(2) is bonded in a 4-coordinate geometry to one Li(1), one C(2), one H(3), and one H(4) atom. The N(2)-H(3) bond length is 0.93 Å. The N(2)-H(4) bond length is 0.92 Å. In the third N site, N(3) is bonded in a 4-coordinate geometry to one Li(1), one C(3), one H(5), and one H(6) atom. The N(3)-H(5) bond length is 0.87 Å. The N(3)-H(6) bond length is 0.95 Å. In the fourth N site, N(4) is bonded in a distorted tetrahedral geometry to one Li(1), one C(4), one H(7), and one H(8) atom. The N(4)-H(7) bond length is 0.91 Å. The N(4)-H(8) bond length is 0.90 Å. There are sixteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one N(1) atom. In the third H site, H(3) is bonded in a single-bond geometry to one N(2) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one N(2) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one N(3) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one N(3) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one N(4) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one N(4) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(1) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(1) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(2) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(2) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(4) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(4) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(3) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one C(3) atom. Linkers: 7 NCCN. Metal clusters: 4 [Li]. RCSR code: jeb. The MOF has largest included sphere 4.54 A, density 0.52 g/cm3, surface area 8176.25 m2/g, accessible volume 1.31 cm3/g