The structure 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 one O(1), three 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 45-54°. In the second Fe site, Fe(2) is bonded to four equivalent O(1) 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 51-53°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 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 three equivalent Fe(1) atoms. F(1) is bonded in a distorted trigonal planar geometry to one Fe(2) 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   4.664
_cell_length_b   5.515
_cell_length_c   7.711
_cell_angle_alpha   86.216
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   197.936
_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  0.533  0.332  0.163  1.0
  Fe  Fe1  1  0.467  0.668  0.837  1.0
  Fe  Fe2  1  0.500  0.000  0.500  1.0
  Fe  Fe3  1  0.967  0.832  0.163  1.0
  Fe  Fe4  1  0.000  0.500  0.500  1.0
  Fe  Fe5  1  0.033  0.168  0.837  1.0
  O  O6  1  0.808  0.791  0.396  1.0
  O  O7  1  0.814  0.134  0.060  1.0
  O  O8  1  0.686  0.634  0.060  1.0
  O  O9  1  0.692  0.291  0.396  1.0
  O  O10  1  0.308  0.709  0.604  1.0
  O  O11  1  0.314  0.366  0.940  1.0
  O  O12  1  0.192  0.209  0.604  1.0
  O  O13  1  0.186  0.866  0.940  1.0
  F  F14  1  0.796  0.465  0.743  1.0
  F  F15  1  0.704  0.965  0.743  1.0
  F  F16  1  0.296  0.035  0.257  1.0
  F  F17  1  0.204  0.535  0.257  1.0
[/CIF]
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The structure 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 one O(1), three 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 45-54°. In the second Fe site, Fe(2) is bonded to four equivalent O(1) 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 51-53°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 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 three equivalent Fe(1) atoms. F(1) is bonded in a distorted trigonal planar geometry to one Fe(2) 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   4.664
_cell_length_b   5.515
_cell_length_c   7.711
_cell_angle_alpha   86.216
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   197.936
_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  0.533  0.332  0.163  1.0
  Fe  Fe1  1  0.467  0.668  0.837  1.0
  Fe  Fe2  1  0.500  0.000  0.500  1.0
  Fe  Fe3  1  0.967  0.832  0.163  1.0
  Fe  Fe4  1  0.000  0.500  0.500  1.0
  Fe  Fe5  1  0.033  0.168  0.837  1.0
  O  O6  1  0.808  0.791  0.396  1.0
  O  O7  1  0.814  0.134  0.060  1.0
  O  O8  1  0.686  0.634  0.060  1.0
  O  O9  1  0.692  0.291  0.396  1.0
  O  O10  1  0.308  0.709  0.604  1.0
  O  O11  1  0.314  0.366  0.940  1.0
  O  O12  1  0.192  0.209  0.604  1.0
  O  O13  1  0.186  0.866  0.940  1.0
  F  F14  1  0.796  0.465  0.743  1.0
  F  F15  1  0.704  0.965  0.743  1.0
  F  F16  1  0.296  0.035  0.257  1.0
  F  F17  1  0.204  0.535  0.257  1.0
[/CIF]
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