The compound described by Fe3(OF2)2 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2/mnm space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form a mixture of edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedral tilt angles range from 43-59°. In the second Fe site, Fe(2) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form a mixture of edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedral tilt angles range from 43-59°. O(1) is bonded in a distorted T-shaped geometry to one Fe(2) and two equivalent Fe(1) atoms. F(1) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe3(OF2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.745
_cell_length_b   4.745
_cell_length_c   9.419
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   212.038
_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  0.857  1.0
  Fe  Fe1  1  0.000  0.000  0.143  1.0
  Fe  Fe2  1  0.000  0.000  0.500  1.0
  Fe  Fe3  1  0.500  0.500  0.000  1.0
  Fe  Fe4  1  0.500  0.500  0.643  1.0
  Fe  Fe5  1  0.500  0.500  0.357  1.0
  O  O6  1  0.214  0.786  0.000  1.0
  O  O7  1  0.286  0.286  0.500  1.0
  O  O8  1  0.714  0.714  0.500  1.0
  O  O9  1  0.786  0.214  0.000  1.0
  F  F10  1  0.194  0.806  0.328  1.0
  F  F11  1  0.194  0.806  0.672  1.0
  F  F12  1  0.306  0.306  0.828  1.0
  F  F13  1  0.306  0.306  0.172  1.0
  F  F14  1  0.694  0.694  0.828  1.0
  F  F15  1  0.694  0.694  0.172  1.0
  F  F16  1  0.806  0.194  0.672  1.0
  F  F17  1  0.806  0.194  0.328  1.0
[/CIF]
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The compound described by Fe3(OF2)2 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2/mnm space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form a mixture of edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedral tilt angles range from 43-59°. In the second Fe site, Fe(2) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form a mixture of edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedral tilt angles range from 43-59°. O(1) is bonded in a distorted T-shaped geometry to one Fe(2) and two equivalent Fe(1) atoms. F(1) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe3(OF2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.745
_cell_length_b   4.745
_cell_length_c   9.419
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   212.038
_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  0.857  1.0
  Fe  Fe1  1  0.000  0.000  0.143  1.0
  Fe  Fe2  1  0.000  0.000  0.500  1.0
  Fe  Fe3  1  0.500  0.500  0.000  1.0
  Fe  Fe4  1  0.500  0.500  0.643  1.0
  Fe  Fe5  1  0.500  0.500  0.357  1.0
  O  O6  1  0.214  0.786  0.000  1.0
  O  O7  1  0.286  0.286  0.500  1.0
  O  O8  1  0.714  0.714  0.500  1.0
  O  O9  1  0.786  0.214  0.000  1.0
  F  F10  1  0.194  0.806  0.328  1.0
  F  F11  1  0.194  0.806  0.672  1.0
  F  F12  1  0.306  0.306  0.828  1.0
  F  F13  1  0.306  0.306  0.172  1.0
  F  F14  1  0.694  0.694  0.828  1.0
  F  F15  1  0.694  0.694  0.172  1.0
  F  F16  1  0.806  0.194  0.672  1.0
  F  F17  1  0.806  0.194  0.328  1.0
[/CIF]
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