The structure described by Fe3(O2F)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 two equivalent O(3), two equivalent O(4), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with two equivalent Fe(3)O4F2 octahedra, corners with six equivalent Fe(2)O5F octahedra, and edges with two equivalent Fe(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the second Fe site, Fe(2) is bonded to one O(1), one O(3), one O(4), two equivalent O(2), and one F(1) atom to form FeO5F octahedra that share corners with three equivalent Fe(1)O4F2 octahedra, corners with five equivalent Fe(4)O3F3 octahedra,  an edgeedge with one Fe(3)O4F2 octahedra, and  an edgeedge with one Fe(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 43-53°. In the third Fe site, Fe(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent F(2) atoms to form FeO4F2 octahedra that share corners with two equivalent Fe(1)O4F2 octahedra, corners with six equivalent Fe(4)O3F3 octahedra, and edges with two equivalent Fe(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 46-54°. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(2), one O(4), one F(1), and two equivalent F(2) atoms to form FeO3F3 octahedra that share corners with three equivalent Fe(3)O4F2 octahedra, corners with five equivalent Fe(2)O5F octahedra,  an edgeedge with one Fe(4)O3F3 octahedra, and  an edgeedge with one Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 43-54°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Fe(2) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(4) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one Fe(4) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(4) atoms. is represented by the CIF card [CIF]
data_Fe3(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.605
_cell_length_b   5.637
_cell_length_c   7.082
_cell_angle_alpha   73.821
_cell_angle_beta   73.212
_cell_angle_gamma   76.934
_symmetry_Int_Tables_number   1
_cell_volume   203.137
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Fe  Fe0  1  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.368  0.303  0.164  1.0
  Fe  Fe2  1  0.000  0.000  0.500  1.0
  Fe  Fe3  1  0.334  0.315  0.676  1.0
  Fe  Fe4  1  0.666  0.685  0.324  1.0
  Fe  Fe5  1  0.632  0.697  0.836  1.0
  O  O6  1  0.764  0.780  0.537  1.0
  O  O7  1  0.436  0.435  0.868  1.0
  O  O8  1  0.107  0.092  0.207  1.0
  O  O9  1  0.893  0.908  0.793  1.0
  O  O10  1  0.236  0.220  0.463  1.0
  O  O11  1  0.564  0.565  0.132  1.0
  O  O12  1  0.658  0.022  0.160  1.0
  O  O13  1  0.342  0.978  0.840  1.0
  F  F14  1  0.031  0.632  0.168  1.0
  F  F15  1  0.695  0.317  0.496  1.0
  F  F16  1  0.305  0.683  0.504  1.0
  F  F17  1  0.969  0.368  0.832  1.0
[/CIF]
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The structure described by Fe3(O2F)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 two equivalent O(3), two equivalent O(4), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with two equivalent Fe(3)O4F2 octahedra, corners with six equivalent Fe(2)O5F octahedra, and edges with two equivalent Fe(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the second Fe site, Fe(2) is bonded to one O(1), one O(3), one O(4), two equivalent O(2), and one F(1) atom to form FeO5F octahedra that share corners with three equivalent Fe(1)O4F2 octahedra, corners with five equivalent Fe(4)O3F3 octahedra,  an edgeedge with one Fe(3)O4F2 octahedra, and  an edgeedge with one Fe(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 43-53°. In the third Fe site, Fe(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent F(2) atoms to form FeO4F2 octahedra that share corners with two equivalent Fe(1)O4F2 octahedra, corners with six equivalent Fe(4)O3F3 octahedra, and edges with two equivalent Fe(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 46-54°. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(2), one O(4), one F(1), and two equivalent F(2) atoms to form FeO3F3 octahedra that share corners with three equivalent Fe(3)O4F2 octahedra, corners with five equivalent Fe(2)O5F octahedra,  an edgeedge with one Fe(4)O3F3 octahedra, and  an edgeedge with one Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 43-54°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Fe(2) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(4) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one Fe(4) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(4) atoms. is represented by the CIF card [CIF]
data_Fe3(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.605
_cell_length_b   5.637
_cell_length_c   7.082
_cell_angle_alpha   73.821
_cell_angle_beta   73.212
_cell_angle_gamma   76.934
_symmetry_Int_Tables_number   1
_cell_volume   203.137
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Fe  Fe0  1  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.368  0.303  0.164  1.0
  Fe  Fe2  1  0.000  0.000  0.500  1.0
  Fe  Fe3  1  0.334  0.315  0.676  1.0
  Fe  Fe4  1  0.666  0.685  0.324  1.0
  Fe  Fe5  1  0.632  0.697  0.836  1.0
  O  O6  1  0.764  0.780  0.537  1.0
  O  O7  1  0.436  0.435  0.868  1.0
  O  O8  1  0.107  0.092  0.207  1.0
  O  O9  1  0.893  0.908  0.793  1.0
  O  O10  1  0.236  0.220  0.463  1.0
  O  O11  1  0.564  0.565  0.132  1.0
  O  O12  1  0.658  0.022  0.160  1.0
  O  O13  1  0.342  0.978  0.840  1.0
  F  F14  1  0.031  0.632  0.168  1.0
  F  F15  1  0.695  0.317  0.496  1.0
  F  F16  1  0.305  0.683  0.504  1.0
  F  F17  1  0.969  0.368  0.832  1.0
[/CIF]
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