Fe3(OF2)2 is Hydrophilite-derived structured and crystallizes in the triclinic P-1 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(2), one F(3), and two equivalent F(4) atoms to form a mixture of distorted corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedral tilt angles range from 42-55°. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent F(1), 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 47-54°. In the third Fe site, Fe(3) is bonded to two equivalent O(1), one F(1), one F(2), one F(3), and one F(4) atom to form a mixture of corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedral tilt angles range from 42-54°. In the fourth Fe site, Fe(4) is bonded to two equivalent O(2), two equivalent F(1), and two equivalent F(2) atoms to form a mixture of corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-55°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Fe(1) and two equivalent Fe(3) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(4) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(1) atoms.
Fe3(OF2)2 is Hydrophilite-derived structured and crystallizes in the triclinic P-1 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(2), one F(3), and two equivalent F(4) atoms to form a mixture of distorted corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedral tilt angles range from 42-55°. The Fe(1)-O(1) bond length is 1.88 Å. The Fe(1)-O(2) bond length is 1.90 Å. The Fe(1)-F(2) bond length is 2.14 Å. The Fe(1)-F(3) bond length is 2.05 Å. There is one shorter (2.01 Å) and one longer (2.31 Å) Fe(1)-F(4) bond length. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent F(1), 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 47-54°. Both Fe(2)-O(2) bond lengths are 2.11 Å. Both Fe(2)-F(1) bond lengths are 2.14 Å. Both Fe(2)-F(3) bond lengths are 2.13 Å. In the third Fe site, Fe(3) is bonded to two equivalent O(1), one F(1), one F(2), one F(3), and one F(4) atom to form a mixture of corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedral tilt angles range from 42-54°. There is one shorter (1.95 Å) and one longer (1.97 Å) Fe(3)-O(1) bond length. The Fe(3)-F(1) bond length is 2.14 Å. The Fe(3)-F(2) bond length is 2.22 Å. The Fe(3)-F(3) bond length is 2.05 Å. The Fe(3)-F(4) bond length is 2.07 Å. In the fourth Fe site, Fe(4) is bonded to two equivalent O(2), two equivalent F(1), and two equivalent F(2) atoms to form a mixture of corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-55°. Both Fe(4)-O(2) bond lengths are 1.93 Å. Both Fe(4)-F(1) bond lengths are 2.06 Å. Both Fe(4)-F(2) bond lengths are 2.11 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Fe(1) and two equivalent Fe(3) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(4) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(1) atoms.