The structure described by Fe3(OF)2 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) and four equivalent F(1) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(1)O2F4 octahedra and corners with ten equivalent Fe(2)O3F tetrahedra. The corner-sharing octahedral tilt angles are 56°. In the second Fe site, Fe(2) is bonded to three equivalent O(1) and one F(1) atom to form distorted FeO3F tetrahedra that share corners with five equivalent Fe(1)O2F4 octahedra, corners with four equivalent Fe(2)O3F tetrahedra, and  an edgeedge with one Fe(2)O3F tetrahedra. The corner-sharing octahedral tilt angles range from 60-78°. O(1) is bonded to one Fe(1) and three equivalent Fe(2) atoms to form a mixture of corner and edge-sharing OFe4 tetrahedra. 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(OF)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.678
_cell_length_b   5.941
_cell_length_c   5.856
_cell_angle_alpha   90.000
_cell_angle_beta   89.985
_cell_angle_gamma   116.486
_symmetry_Int_Tables_number   1
_cell_volume   176.812
_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  1.000  1.0
  Fe  Fe1  1  0.721  0.353  0.059  1.0
  Fe  Fe2  1  0.279  0.647  0.941  1.0
  Fe  Fe3  1  0.500  1.000  0.500  1.0
  Fe  Fe4  1  0.779  0.647  0.559  1.0
  Fe  Fe5  1  0.221  0.353  0.441  1.0
  O  O6  1  0.570  0.332  0.369  1.0
  O  O7  1  0.930  0.668  0.869  1.0
  O  O8  1  0.070  0.332  0.131  1.0
  O  O9  1  0.430  0.668  0.631  1.0
  F  F10  1  0.914  0.143  0.657  1.0
  F  F11  1  0.414  0.143  0.843  1.0
  F  F12  1  0.586  0.857  0.157  1.0
  F  F13  1  0.086  0.857  0.343  1.0
[/CIF]
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The structure described by Fe3(OF)2 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) and four equivalent F(1) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(1)O2F4 octahedra and corners with ten equivalent Fe(2)O3F tetrahedra. The corner-sharing octahedral tilt angles are 56°. In the second Fe site, Fe(2) is bonded to three equivalent O(1) and one F(1) atom to form distorted FeO3F tetrahedra that share corners with five equivalent Fe(1)O2F4 octahedra, corners with four equivalent Fe(2)O3F tetrahedra, and  an edgeedge with one Fe(2)O3F tetrahedra. The corner-sharing octahedral tilt angles range from 60-78°. O(1) is bonded to one Fe(1) and three equivalent Fe(2) atoms to form a mixture of corner and edge-sharing OFe4 tetrahedra. 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(OF)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.678
_cell_length_b   5.941
_cell_length_c   5.856
_cell_angle_alpha   90.000
_cell_angle_beta   89.985
_cell_angle_gamma   116.486
_symmetry_Int_Tables_number   1
_cell_volume   176.812
_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  1.000  1.0
  Fe  Fe1  1  0.721  0.353  0.059  1.0
  Fe  Fe2  1  0.279  0.647  0.941  1.0
  Fe  Fe3  1  0.500  1.000  0.500  1.0
  Fe  Fe4  1  0.779  0.647  0.559  1.0
  Fe  Fe5  1  0.221  0.353  0.441  1.0
  O  O6  1  0.570  0.332  0.369  1.0
  O  O7  1  0.930  0.668  0.869  1.0
  O  O8  1  0.070  0.332  0.131  1.0
  O  O9  1  0.430  0.668  0.631  1.0
  F  F10  1  0.914  0.143  0.657  1.0
  F  F11  1  0.414  0.143  0.843  1.0
  F  F12  1  0.586  0.857  0.157  1.0
  F  F13  1  0.086  0.857  0.343  1.0
[/CIF]
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