Fe3P4H4(O6F)2 crystallizes in the monoclinic C2/c space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one F(1) atom to form FeO4F square pyramids that share  a cornercorner with one Fe(2)O4F2 octahedra, corners with two equivalent P(1)HO3 tetrahedra, and corners with two equivalent P(2)HO3 tetrahedra. The corner-sharing octahedral tilt angles are 47°. The Fe(1)-O(1) bond length is 2.01 Å. The Fe(1)-O(2) bond length is 2.01 Å. The Fe(1)-O(3) bond length is 1.99 Å. The Fe(1)-O(4) bond length is 1.99 Å. The Fe(1)-F(1) bond length is 2.00 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(5), two equivalent O(6), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with two equivalent Fe(1)O4F square pyramids, corners with two equivalent P(1)HO3 tetrahedra, and corners with two equivalent P(2)HO3 tetrahedra. Both Fe(2)-O(5) bond lengths are 1.97 Å. Both Fe(2)-O(6) bond lengths are 1.99 Å. Both Fe(2)-F(1) bond lengths are 1.98 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one H(1), one O(1), one O(3), and one O(5) atom to form distorted PHO3 tetrahedra that share  a cornercorner with one Fe(2)O4F2 octahedra and corners with two equivalent Fe(1)O4F square pyramids. The corner-sharing octahedral tilt angles are 42°. The P(1)-H(1) bond length is 1.40 Å. The P(1)-O(1) bond length is 1.52 Å. The P(1)-O(3) bond length is 1.52 Å. The P(1)-O(5) bond length is 1.52 Å. In the second P site, P(2) is bonded to one H(2), one O(2), one O(4), and one O(6) atom to form PHO3 tetrahedra that share  a cornercorner with one Fe(2)O4F2 octahedra and corners with two equivalent Fe(1)O4F square pyramids. The corner-sharing octahedral tilt angles are 45°. The P(2)-H(2) bond length is 1.33 Å. The P(2)-O(2) bond length is 1.52 Å. The P(2)-O(4) bond length is 1.52 Å. The P(2)-O(6) bond length is 1.53 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one P(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one P(2) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Fe(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(2) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Fe(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one P(2) atom. F(1) is bonded in a bent 120 degrees geometry to one Fe(1) and one Fe(2) atom. Linkers: 16 [O][PH]([O])=O. Metal clusters: 12 [Fe]. The MOF has largest included sphere 4.33 A, density 1.84 g/cm3, surface area 2628.48 m2/g, accessible volume 0.22 cm3/g