The material described by Fe3(O2F)2 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), 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 46-55°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(2), 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 45-55°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(1) and two equivalent Fe(2) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(2) atoms. F(1) is bonded in a distorted trigonal planar geometry to one Fe(1) and two equivalent Fe(2) atoms. is represented by the CIF file [CIF]
data_Fe3(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.656
_cell_length_b   4.659
_cell_length_c   10.259
_cell_angle_alpha   63.507
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   199.181
_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  0.500  0.000  0.500  1.0
  Fe  Fe1  1  0.521  0.690  0.842  1.0
  Fe  Fe2  1  0.479  0.310  0.158  1.0
  Fe  Fe3  1  0.021  0.310  0.658  1.0
  Fe  Fe4  1  0.979  0.690  0.342  1.0
  Fe  Fe5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.702  0.301  0.997  1.0
  O  O7  1  0.669  0.981  0.335  1.0
  O  O8  1  0.202  0.699  0.503  1.0
  O  O9  1  0.169  0.019  0.165  1.0
  O  O10  1  0.798  0.301  0.497  1.0
  O  O11  1  0.831  0.981  0.835  1.0
  O  O12  1  0.331  0.019  0.665  1.0
  O  O13  1  0.298  0.699  0.003  1.0
  F  F14  1  0.715  0.630  0.671  1.0
  F  F15  1  0.215  0.370  0.829  1.0
  F  F16  1  0.785  0.630  0.171  1.0
  F  F17  1  0.285  0.370  0.329  1.0
[/CIF]
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The material described by Fe3(O2F)2 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), 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 46-55°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(2), 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 45-55°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(1) and two equivalent Fe(2) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(2) atoms. F(1) is bonded in a distorted trigonal planar geometry to one Fe(1) and two equivalent Fe(2) atoms. is represented by the CIF file [CIF]
data_Fe3(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.656
_cell_length_b   4.659
_cell_length_c   10.259
_cell_angle_alpha   63.507
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   199.181
_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  0.500  0.000  0.500  1.0
  Fe  Fe1  1  0.521  0.690  0.842  1.0
  Fe  Fe2  1  0.479  0.310  0.158  1.0
  Fe  Fe3  1  0.021  0.310  0.658  1.0
  Fe  Fe4  1  0.979  0.690  0.342  1.0
  Fe  Fe5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.702  0.301  0.997  1.0
  O  O7  1  0.669  0.981  0.335  1.0
  O  O8  1  0.202  0.699  0.503  1.0
  O  O9  1  0.169  0.019  0.165  1.0
  O  O10  1  0.798  0.301  0.497  1.0
  O  O11  1  0.831  0.981  0.835  1.0
  O  O12  1  0.331  0.019  0.665  1.0
  O  O13  1  0.298  0.699  0.003  1.0
  F  F14  1  0.715  0.630  0.671  1.0
  F  F15  1  0.215  0.370  0.829  1.0
  F  F16  1  0.785  0.630  0.171  1.0
  F  F17  1  0.285  0.370  0.329  1.0
[/CIF]
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