Fe5P7(O7F)4 crystallizes in the tetragonal P4_32_12 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 O(5), and one F(1) atom to form FeO5F octahedra that share  a cornercorner with one Fe(2)O4F2 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. The Fe(1)-O(1) bond length is 1.97 Å. The Fe(1)-O(2) bond length is 1.98 Å. The Fe(1)-O(3) bond length is 1.98 Å. The Fe(1)-O(4) bond length is 2.00 Å. The Fe(1)-O(5) bond length is 2.02 Å. The Fe(1)-F(1) bond length is 2.04 Å. In the second Fe site, Fe(2) is bonded to one O(6), one O(7), one O(8), one O(9), one F(1), and one F(2) atom to form FeO4F2 octahedra that share  a cornercorner with one Fe(3)O4F2 octahedra,  a cornercorner with one Fe(1)O5F 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  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. The Fe(2)-O(6) bond length is 1.96 Å. The Fe(2)-O(7) bond length is 1.99 Å. The Fe(2)-O(8) bond length is 1.99 Å. The Fe(2)-O(9) bond length is 2.02 Å. The Fe(2)-F(1) bond length is 1.96 Å. The Fe(2)-F(2) bond length is 2.13 Å. In the third Fe site, Fe(3) is bonded to two equivalent O(10), two equivalent O(11), and two equivalent F(2) atoms to form FeO4F2 octahedra that share corners with two equivalent Fe(2)O4F2 octahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. Both Fe(3)-O(10) bond lengths are 1.96 Å. Both Fe(3)-O(11) bond lengths are 1.96 Å. Both Fe(3)-F(2) bond lengths are 2.01 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(12), one O(3), one O(5), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O4F2 octahedra and corners with two equivalent Fe(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 44-52°. The P(1)-O(12) bond length is 1.57 Å. The P(1)-O(3) bond length is 1.53 Å. The P(1)-O(5) bond length is 1.53 Å. The P(1)-O(9) bond length is 1.55 Å. In the second P site, P(2) is bonded to one O(10), one O(13), one O(4), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O4F2 octahedra,  a cornercorner with one Fe(3)O4F2 octahedra, and  a cornercorner with one Fe(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 34-43°. The P(2)-O(10) bond length is 1.53 Å. The P(2)-O(13) bond length is 1.58 Å. The P(2)-O(4) bond length is 1.51 Å. The P(2)-O(7) bond length is 1.54 Å. In the third P site, P(3) is bonded to one O(11), one O(14), one O(2), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O4F2 octahedra,  a cornercorner with one Fe(3)O4F2 octahedra, and  a cornercorner with one Fe(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 40-49°. The P(3)-O(11) bond length is 1.53 Å. The P(3)-O(14) bond length is 1.58 Å. The P(3)-O(2) bond length is 1.51 Å. The P(3)-O(6) bond length is 1.54 Å. In the fourth P site, P(4) is bonded to two equivalent O(1) and two equivalent O(8) atoms to form PO4 tetrahedra that share corners with two equivalent Fe(2)O4F2 octahedra and corners with two equivalent Fe(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 40-42°. Both P(4)-O(1) bond lengths are 1.54 Å. Both P(4)-O(8) bond lengths are 1.55 Å. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(4) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(3) 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 bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Fe(2) and one P(3) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(4) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Fe(2) 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 distorted bent 120 degrees geometry to one Fe(3) and one P(3) atom. In the twelfth O site, O(12) is bonded in a single-bond geometry to one P(1) atom. In the thirteenth O site, O(13) is bonded in a single-bond geometry to one P(2) atom. In the fourteenth O site, O(14) is bonded in a single-bond geometry to one P(3) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to one Fe(1) and one Fe(2) atom. In the second F site, F(2) is bonded in a distorted bent 120 degrees geometry to one Fe(2) and one Fe(3) atom. Linkers: 28 [O]P([O])([O])=O. Metal clusters: 20 [Fe]. The MOF has largest included sphere 4.04 A, density 2.29 g/cm3, surface area 2370.42 m2/g, accessible volume 0.14 cm3/g