The compound described by Fe3(O2F)2 is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), two equivalent O(2), one F(1), and two equivalent F(2) atoms to form FeO3F3 octahedra that share corners with four equivalent Fe(4)O4F2 octahedra, corners with four equivalent Fe(3)O5F octahedra,  an edgeedge with one Fe(1)O3F3 octahedra, and  an edgeedge with one Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 44-55°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with eight equivalent Fe(3)O5F octahedra and edges with two equivalent Fe(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. In the third Fe site, Fe(3) is bonded to one O(1), two equivalent O(2), two equivalent O(3), and one F(1) atom to form FeO5F octahedra that share corners with four equivalent Fe(1)O3F3 octahedra, corners with four equivalent Fe(2)O4F2 octahedra,  an edgeedge with one Fe(4)O4F2 octahedra, and  an edgeedge with one Fe(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 44-55°. In the fourth Fe site, Fe(4) is bonded to four equivalent O(2) and two equivalent F(2) atoms to form FeO4F2 octahedra that share corners with eight equivalent Fe(1)O3F3 octahedra and edges with two equivalent Fe(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 46-52°. There are three 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(3) 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. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(3) atoms. 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(3) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(4) and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe3(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.739
_cell_length_b   4.739
_cell_length_c   9.042
_cell_angle_alpha   89.570
_cell_angle_beta   89.570
_cell_angle_gamma   84.755
_symmetry_Int_Tables_number   1
_cell_volume   202.174
_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  0.007  0.007  0.673  1.0
  Fe  Fe1  1  0.000  0.000  0.000  1.0
  Fe  Fe2  1  0.993  0.993  0.327  1.0
  Fe  Fe3  1  0.464  0.464  0.834  1.0
  Fe  Fe4  1  0.500  0.500  0.500  1.0
  Fe  Fe5  1  0.536  0.536  0.166  1.0
  O  O6  1  0.820  0.820  0.163  1.0
  O  O7  1  0.686  0.300  0.660  1.0
  O  O8  1  0.696  0.304  0.000  1.0
  O  O9  1  0.700  0.314  0.340  1.0
  O  O10  1  0.300  0.686  0.660  1.0
  O  O11  1  0.304  0.696  0.000  1.0
  O  O12  1  0.314  0.700  0.340  1.0
  O  O13  1  0.180  0.180  0.837  1.0
  F  F14  1  0.803  0.803  0.831  1.0
  F  F15  1  0.810  0.810  0.502  1.0
  F  F16  1  0.190  0.190  0.498  1.0
  F  F17  1  0.197  0.197  0.169  1.0
[/CIF]
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The compound described by Fe3(O2F)2 is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), two equivalent O(2), one F(1), and two equivalent F(2) atoms to form FeO3F3 octahedra that share corners with four equivalent Fe(4)O4F2 octahedra, corners with four equivalent Fe(3)O5F octahedra,  an edgeedge with one Fe(1)O3F3 octahedra, and  an edgeedge with one Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 44-55°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with eight equivalent Fe(3)O5F octahedra and edges with two equivalent Fe(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. In the third Fe site, Fe(3) is bonded to one O(1), two equivalent O(2), two equivalent O(3), and one F(1) atom to form FeO5F octahedra that share corners with four equivalent Fe(1)O3F3 octahedra, corners with four equivalent Fe(2)O4F2 octahedra,  an edgeedge with one Fe(4)O4F2 octahedra, and  an edgeedge with one Fe(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 44-55°. In the fourth Fe site, Fe(4) is bonded to four equivalent O(2) and two equivalent F(2) atoms to form FeO4F2 octahedra that share corners with eight equivalent Fe(1)O3F3 octahedra and edges with two equivalent Fe(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 46-52°. There are three 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(3) 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. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(3) atoms. 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(3) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(4) and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe3(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.739
_cell_length_b   4.739
_cell_length_c   9.042
_cell_angle_alpha   89.570
_cell_angle_beta   89.570
_cell_angle_gamma   84.755
_symmetry_Int_Tables_number   1
_cell_volume   202.174
_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  0.007  0.007  0.673  1.0
  Fe  Fe1  1  0.000  0.000  0.000  1.0
  Fe  Fe2  1  0.993  0.993  0.327  1.0
  Fe  Fe3  1  0.464  0.464  0.834  1.0
  Fe  Fe4  1  0.500  0.500  0.500  1.0
  Fe  Fe5  1  0.536  0.536  0.166  1.0
  O  O6  1  0.820  0.820  0.163  1.0
  O  O7  1  0.686  0.300  0.660  1.0
  O  O8  1  0.696  0.304  0.000  1.0
  O  O9  1  0.700  0.314  0.340  1.0
  O  O10  1  0.300  0.686  0.660  1.0
  O  O11  1  0.304  0.696  0.000  1.0
  O  O12  1  0.314  0.700  0.340  1.0
  O  O13  1  0.180  0.180  0.837  1.0
  F  F14  1  0.803  0.803  0.831  1.0
  F  F15  1  0.810  0.810  0.502  1.0
  F  F16  1  0.190  0.190  0.498  1.0
  F  F17  1  0.197  0.197  0.169  1.0
[/CIF]
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