The compound described by Fe3(O2F)2 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1 space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent F(2) atoms to form a mixture of corner and edge-sharing FeO4F2 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(4), two equivalent O(3), one F(1), and one F(2) atom to form a mixture of corner and edge-sharing FeO4F2 octahedra. The corner-sharing octahedral tilt angles range from 48-57°. In the third Fe site, Fe(3) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent F(1) atoms to form a mixture of corner and edge-sharing FeO4F2 octahedra. The corner-sharing octahedral tilt angles range from 48-57°. There are four 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(3) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(2) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(2) and two equivalent Fe(3) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(2) and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_Fe3(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.651
_cell_length_b   5.595
_cell_length_c   7.714
_cell_angle_alpha   86.787
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   200.409
_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  0.489  0.232  0.002  1.0
  Fe  Fe1  1  0.531  0.568  0.657  1.0
  Fe  Fe2  1  0.492  0.906  0.319  1.0
  Fe  Fe3  1  0.989  0.768  0.998  1.0
  Fe  Fe4  1  0.031  0.432  0.343  1.0
  Fe  Fe5  1  0.992  0.094  0.681  1.0
  O  O6  1  0.187  0.714  0.224  1.0
  O  O7  1  0.196  0.045  0.898  1.0
  O  O8  1  0.196  0.380  0.572  1.0
  O  O9  1  0.308  0.217  0.233  1.0
  O  O10  1  0.696  0.955  0.102  1.0
  O  O11  1  0.696  0.620  0.428  1.0
  O  O12  1  0.687  0.286  0.776  1.0
  O  O13  1  0.808  0.783  0.767  1.0
  F  F14  1  0.300  0.879  0.562  1.0
  F  F15  1  0.302  0.549  0.901  1.0
  F  F16  1  0.800  0.121  0.438  1.0
  F  F17  1  0.802  0.451  0.099  1.0
[/CIF]
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The compound described by Fe3(O2F)2 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1 space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent F(2) atoms to form a mixture of corner and edge-sharing FeO4F2 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(4), two equivalent O(3), one F(1), and one F(2) atom to form a mixture of corner and edge-sharing FeO4F2 octahedra. The corner-sharing octahedral tilt angles range from 48-57°. In the third Fe site, Fe(3) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent F(1) atoms to form a mixture of corner and edge-sharing FeO4F2 octahedra. The corner-sharing octahedral tilt angles range from 48-57°. There are four 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(3) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(2) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(2) and two equivalent Fe(3) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(2) and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_Fe3(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.651
_cell_length_b   5.595
_cell_length_c   7.714
_cell_angle_alpha   86.787
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   200.409
_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  0.489  0.232  0.002  1.0
  Fe  Fe1  1  0.531  0.568  0.657  1.0
  Fe  Fe2  1  0.492  0.906  0.319  1.0
  Fe  Fe3  1  0.989  0.768  0.998  1.0
  Fe  Fe4  1  0.031  0.432  0.343  1.0
  Fe  Fe5  1  0.992  0.094  0.681  1.0
  O  O6  1  0.187  0.714  0.224  1.0
  O  O7  1  0.196  0.045  0.898  1.0
  O  O8  1  0.196  0.380  0.572  1.0
  O  O9  1  0.308  0.217  0.233  1.0
  O  O10  1  0.696  0.955  0.102  1.0
  O  O11  1  0.696  0.620  0.428  1.0
  O  O12  1  0.687  0.286  0.776  1.0
  O  O13  1  0.808  0.783  0.767  1.0
  F  F14  1  0.300  0.879  0.562  1.0
  F  F15  1  0.302  0.549  0.901  1.0
  F  F16  1  0.800  0.121  0.438  1.0
  F  F17  1  0.802  0.451  0.099  1.0
[/CIF]
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