Fe3(OF2)2 is Hydrophilite-derived structured and crystallizes in the monoclinic Pm space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one F(1), one F(3), one F(5), and one F(6) atom to form a mixture of corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedral tilt angles range from 44-57°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), one F(2), one F(4), and two equivalent F(6) atoms to form a mixture of corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedral tilt angles range from 35-53°. In the third Fe site, Fe(3) is bonded to two equivalent O(2), one F(1), one F(5), and two equivalent F(3) atoms to form a mixture of corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedral tilt angles range from 44-53°. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(2), one F(2), one F(3), one F(4), and one F(6) atom to form a mixture of corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedral tilt angles range from 35-57°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(4) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(4) atoms. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(4) atoms. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(1) atoms. In the sixth F site, F(6) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(2), and one Fe(4) atom.
Fe3(OF2)2 is Hydrophilite-derived structured and crystallizes in the monoclinic Pm space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one F(1), one F(3), one F(5), and one F(6) atom to form a mixture of corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedral tilt angles range from 44-57°. The Fe(1)-O(1) bond length is 2.06 Å. The Fe(1)-O(2) bond length is 2.03 Å. The Fe(1)-F(1) bond length is 2.13 Å. The Fe(1)-F(3) bond length is 2.19 Å. The Fe(1)-F(5) bond length is 2.15 Å. The Fe(1)-F(6) bond length is 2.21 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(1), one F(2), one F(4), and two equivalent F(6) atoms to form a mixture of corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedral tilt angles range from 35-53°. Both Fe(2)-O(1) bond lengths are 1.88 Å. The Fe(2)-F(2) bond length is 2.12 Å. The Fe(2)-F(4) bond length is 2.08 Å. Both Fe(2)-F(6) bond lengths are 2.11 Å. In the third Fe site, Fe(3) is bonded to two equivalent O(2), one F(1), one F(5), and two equivalent F(3) atoms to form a mixture of corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedral tilt angles range from 44-53°. Both Fe(3)-O(2) bond lengths are 1.92 Å. The Fe(3)-F(1) bond length is 1.99 Å. The Fe(3)-F(5) bond length is 1.99 Å. Both Fe(3)-F(3) bond lengths are 2.18 Å. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(2), one F(2), one F(3), one F(4), and one F(6) atom to form a mixture of corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedral tilt angles range from 35-57°. The Fe(4)-O(1) bond length is 1.89 Å. The Fe(4)-O(2) bond length is 1.90 Å. The Fe(4)-F(2) bond length is 2.10 Å. The Fe(4)-F(3) bond length is 2.07 Å. The Fe(4)-F(4) bond length is 2.17 Å. The Fe(4)-F(6) bond length is 2.09 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(4) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(4) atoms. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(4) atoms. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(1) atoms. In the sixth F site, F(6) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(2), and one Fe(4) atom.