LiC2PN3H5O5 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form LiO4 tetrahedra that share corners with two equivalent P(1)N2O2 tetrahedra. The Li(1)-O(2) bond length is 1.96 Å. The Li(1)-O(3) bond length is 1.94 Å. The Li(1)-O(4) bond length is 1.93 Å. The Li(1)-O(5) bond length is 1.92 Å. There are two inequivalent C sites. In the first C site, C(2) is bonded in a trigonal planar geometry to one N(2), one N(3), and one O(2) atom. The C(2)-N(2) bond length is 1.38 Å. The C(2)-N(3) bond length is 1.36 Å. The C(2)-O(2) bond length is 1.25 Å. In the second C site, C(1) is bonded in a trigonal planar geometry to one N(1), one N(2), and one O(1) atom. The C(1)-N(1) bond length is 1.36 Å. The C(1)-N(2) bond length is 1.39 Å. The C(1)-O(1) bond length is 1.24 Å. P(1) is bonded to one N(1), one N(3), one O(3), and one O(4) atom to form PN2O2 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra. The P(1)-N(1) bond length is 1.69 Å. The P(1)-N(3) bond length is 1.69 Å. The P(1)-O(3) bond length is 1.50 Å. The P(1)-O(4) bond length is 1.51 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one C(1), one P(1), and one H(3) atom. The N(1)-H(3) bond length is 1.05 Å. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(1), one C(2), and one H(2) atom. The N(2)-H(2) bond length is 1.03 Å. In the third N site, N(3) is bonded in a trigonal planar geometry to one C(2), one P(1), and one H(1) atom. The N(3)-H(1) bond length is 1.04 Å. There are five inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one N(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one N(1) atom. In the fourth H site, H(4) is bonded in a distorted single-bond geometry to one O(3) and one O(5) atom. The H(4)-O(3) bond length is 1.69 Å. The H(4)-O(5) bond length is 0.99 Å. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(5) atom. The H(5)-O(5) bond length is 0.98 Å. There are five inequivalent O sites. In the first O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one H(4), and one H(5) atom. In the second O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one P(1) atom. In the third O site, O(1) is bonded in a distorted single-bond geometry to one C(1) atom. In the fourth O site, O(2) is bonded in a bent 150 degrees geometry to one Li(1) and one C(2) atom. In the fifth O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one P(1), and one H(4) atom. Linkers: 4 [O]P1(=O)NC(=O)NC(=O)N1. Metal clusters: 4 [Li]. RCSR code: dia-f. The MOF has largest included sphere 1.74 A, density 1.90 g/cm3, surface area 3625.49 m2/g, accessible volume 0.07 cm3/g