Fe3P3O13F3 crystallizes in the monoclinic C2/c space group. There are three 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), one F(1), and one F(2) atom to form FeO4F2 octahedra that share  a cornercorner with one Fe(2)O4F2 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  an edgeedge with one Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles are 51°. The Fe(1)-O(1) bond length is 1.94 Å. The Fe(1)-O(2) bond length is 1.93 Å. The Fe(1)-O(3) bond length is 1.95 Å. The Fe(1)-O(4) bond length is 1.99 Å. The Fe(1)-F(1) bond length is 2.04 Å. The Fe(1)-F(2) bond length is 2.02 Å. In the second Fe site, Fe(2) is bonded to one O(4), one O(5), one O(6), one O(7), one F(1), and one F(2) atom to form FeO4F2 octahedra that share  a cornercorner with one Fe(1)O4F2 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  an edgeedge with one Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles are 51°. The Fe(2)-O(4) bond length is 1.92 Å. The Fe(2)-O(5) bond length is 1.95 Å. The Fe(2)-O(6) bond length is 1.97 Å. The Fe(2)-O(7) bond length is 2.00 Å. The Fe(2)-F(1) bond length is 1.99 Å. The Fe(2)-F(2) bond length is 2.02 Å. In the third Fe site, Fe(3) is bonded to one O(10), one O(11), one O(8), one O(9), and two equivalent F(3) atoms to form FeO4F2 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and  an edgeedge with one Fe(3)O4F2 octahedra. The Fe(3)-O(10) bond length is 1.96 Å. The Fe(3)-O(11) bond length is 2.01 Å. The Fe(3)-O(8) bond length is 1.94 Å. The Fe(3)-O(9) bond length is 1.96 Å. Both Fe(3)-F(3) bond lengths are 2.02 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(2), one O(7), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O4F2 octahedra,  a cornercorner with one Fe(2)O4F2 octahedra, and corners with two equivalent Fe(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. The P(1)-O(11) bond length is 1.55 Å. The P(1)-O(2) bond length is 1.54 Å. The P(1)-O(7) bond length is 1.55 Å. The P(1)-O(9) bond length is 1.53 Å. In the second P site, P(2) is bonded to one O(10), one O(12), one O(3), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O4F2 octahedra,  a cornercorner with one Fe(2)O4F2 octahedra, and  a cornercorner with one Fe(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 41-47°. The P(2)-O(10) bond length is 1.53 Å. The P(2)-O(12) bond length is 1.58 Å. The P(2)-O(3) bond length is 1.53 Å. The P(2)-O(6) bond length is 1.51 Å. In the third P site, P(3) is bonded to one O(1), one O(13), one O(5), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O4F2 octahedra,  a cornercorner with one Fe(2)O4F2 octahedra, and  a cornercorner with one Fe(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 38-51°. The P(3)-O(1) bond length is 1.53 Å. The P(3)-O(13) bond length is 1.58 Å. The P(3)-O(5) bond length is 1.54 Å. The P(3)-O(8) bond length is 1.51 Å. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(3) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Fe(1) and one Fe(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Fe(2) and one P(3) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Fe(2) and one P(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Fe(3) and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Fe(3) and one P(2) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Fe(3) and one P(1) atom. In the twelfth O site, O(12) is bonded in a single-bond geometry to one P(2) atom. In the thirteenth O site, O(13) is bonded in a single-bond geometry to one P(3) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a water-like geometry to one Fe(1) and one Fe(2) atom. In the second F site, F(2) is bonded in a water-like geometry to one Fe(1) and one Fe(2) atom. In the third F site, F(3) is bonded in a water-like geometry to two equivalent Fe(3) atoms. Linkers: 24 [O]P([O])([O])=O. Metal clusters: 24 [Fe]. The MOF has largest included sphere 4.87 A, density 1.99 g/cm3, surface area 2507.64 m2/g, accessible volume 0.23 cm3/g