The compound described by Fe2OF3 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(3) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(2)O2F4 octahedra, corners with four equivalent Fe(3)OF5 octahedra, and edges with two equivalent Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 42-62°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(1)O2F4 octahedra, corners with four equivalent Fe(3)OF5 octahedra, and edges with two equivalent Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 50-62°. In the third Fe site, Fe(3) is bonded to one O(1), one F(2), two equivalent F(1), and two equivalent F(3) atoms to form FeOF5 octahedra that share corners with two equivalent Fe(1)O2F4 octahedra, corners with two equivalent Fe(2)O2F4 octahedra, corners with four equivalent Fe(3)OF5 octahedra,  an edgeedge with one Fe(1)O2F4 octahedra, and  an edgeedge with one Fe(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 42-60°. O(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 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(1), one Fe(2), and one Fe(3) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Fe(1) and two equivalent Fe(3) atoms. is represented by the CIF card [CIF]
data_Fe2OF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.743
_cell_length_b   5.777
_cell_length_c   10.766
_cell_angle_alpha   82.655
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   292.581
_cell_formula_units_Z   4
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  0.500  0.500  0.000  1.0
  Fe  Fe2  1  0.476  0.256  0.733  1.0
  Fe  Fe3  1  0.524  0.744  0.267  1.0
  Fe  Fe4  1  0.024  0.256  0.233  1.0
  Fe  Fe5  1  0.000  0.500  0.500  1.0
  Fe  Fe6  1  0.976  0.744  0.767  1.0
  Fe  Fe7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.807  0.722  0.922  1.0
  O  O9  1  0.693  0.722  0.422  1.0
  O  O10  1  0.307  0.278  0.578  1.0
  O  O11  1  0.193  0.278  0.078  1.0
  F  F12  1  0.794  0.483  0.686  1.0
  F  F13  1  0.817  0.218  0.404  1.0
  F  F14  1  0.790  0.984  0.182  1.0
  F  F15  1  0.706  0.483  0.186  1.0
  F  F16  1  0.683  0.218  0.904  1.0
  F  F17  1  0.710  0.984  0.682  1.0
  F  F18  1  0.317  0.782  0.096  1.0
  F  F19  1  0.294  0.517  0.814  1.0
  F  F20  1  0.290  0.016  0.318  1.0
  F  F21  1  0.210  0.016  0.818  1.0
  F  F22  1  0.206  0.517  0.314  1.0
  F  F23  1  0.183  0.782  0.596  1.0
[/CIF]
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The compound described by Fe2OF3 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(3) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(2)O2F4 octahedra, corners with four equivalent Fe(3)OF5 octahedra, and edges with two equivalent Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 42-62°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(1)O2F4 octahedra, corners with four equivalent Fe(3)OF5 octahedra, and edges with two equivalent Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 50-62°. In the third Fe site, Fe(3) is bonded to one O(1), one F(2), two equivalent F(1), and two equivalent F(3) atoms to form FeOF5 octahedra that share corners with two equivalent Fe(1)O2F4 octahedra, corners with two equivalent Fe(2)O2F4 octahedra, corners with four equivalent Fe(3)OF5 octahedra,  an edgeedge with one Fe(1)O2F4 octahedra, and  an edgeedge with one Fe(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 42-60°. O(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 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(1), one Fe(2), and one Fe(3) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Fe(1) and two equivalent Fe(3) atoms. is represented by the CIF card [CIF]
data_Fe2OF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.743
_cell_length_b   5.777
_cell_length_c   10.766
_cell_angle_alpha   82.655
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   292.581
_cell_formula_units_Z   4
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  0.500  0.500  0.000  1.0
  Fe  Fe2  1  0.476  0.256  0.733  1.0
  Fe  Fe3  1  0.524  0.744  0.267  1.0
  Fe  Fe4  1  0.024  0.256  0.233  1.0
  Fe  Fe5  1  0.000  0.500  0.500  1.0
  Fe  Fe6  1  0.976  0.744  0.767  1.0
  Fe  Fe7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.807  0.722  0.922  1.0
  O  O9  1  0.693  0.722  0.422  1.0
  O  O10  1  0.307  0.278  0.578  1.0
  O  O11  1  0.193  0.278  0.078  1.0
  F  F12  1  0.794  0.483  0.686  1.0
  F  F13  1  0.817  0.218  0.404  1.0
  F  F14  1  0.790  0.984  0.182  1.0
  F  F15  1  0.706  0.483  0.186  1.0
  F  F16  1  0.683  0.218  0.904  1.0
  F  F17  1  0.710  0.984  0.682  1.0
  F  F18  1  0.317  0.782  0.096  1.0
  F  F19  1  0.294  0.517  0.814  1.0
  F  F20  1  0.290  0.016  0.318  1.0
  F  F21  1  0.210  0.016  0.818  1.0
  F  F22  1  0.206  0.517  0.314  1.0
  F  F23  1  0.183  0.782  0.596  1.0
[/CIF]
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