The material structure described by Fe2OF3 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmcm space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one F(3), two equivalent F(1), and two equivalent F(2) atoms to form FeOF5 octahedra that share corners with four equivalent Fe(2)O2F4 octahedra, corners with four equivalent Fe(3)O2F4 octahedra, and edges with two equivalent Fe(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 44-58°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(3) atoms to form FeO2F4 octahedra that share corners with eight equivalent Fe(1)OF5 octahedra and edges with two equivalent Fe(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 44-58°. In the third Fe site, Fe(3) 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 eight equivalent Fe(1)OF5 octahedra and edges with two equivalent Fe(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. O(1) is bonded in a 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 distorted T-shaped geometry to one Fe(2) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Fe(3) and two equivalent Fe(1) atoms. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(2), and one Fe(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe2OF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.840
_cell_length_b   4.840
_cell_length_c   12.448
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   91.943
_symmetry_Int_Tables_number   1
_cell_volume   291.381
_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  0.978  0.978  0.625  1.0
  Fe  Fe1  1  0.978  0.978  0.875  1.0
  Fe  Fe2  1  0.022  0.022  0.125  1.0
  Fe  Fe3  1  0.022  0.022  0.375  1.0
  Fe  Fe4  1  0.475  0.475  0.250  1.0
  Fe  Fe5  1  0.525  0.525  0.750  1.0
  Fe  Fe6  1  0.500  0.500  0.500  1.0
  Fe  Fe7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.320  0.320  0.122  1.0
  O  O9  1  0.320  0.320  0.378  1.0
  O  O10  1  0.680  0.680  0.622  1.0
  O  O11  1  0.680  0.680  0.878  1.0
  F  F12  1  0.785  0.204  0.750  1.0
  F  F13  1  0.792  0.208  0.000  1.0
  F  F14  1  0.796  0.215  0.250  1.0
  F  F15  1  0.792  0.208  0.500  1.0
  F  F16  1  0.295  0.295  0.627  1.0
  F  F17  1  0.295  0.295  0.873  1.0
  F  F18  1  0.705  0.705  0.127  1.0
  F  F19  1  0.705  0.705  0.373  1.0
  F  F20  1  0.208  0.792  0.000  1.0
  F  F21  1  0.215  0.796  0.250  1.0
  F  F22  1  0.204  0.785  0.750  1.0
  F  F23  1  0.208  0.792  0.500  1.0
[/CIF]
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The material structure described by Fe2OF3 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmcm space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one F(3), two equivalent F(1), and two equivalent F(2) atoms to form FeOF5 octahedra that share corners with four equivalent Fe(2)O2F4 octahedra, corners with four equivalent Fe(3)O2F4 octahedra, and edges with two equivalent Fe(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 44-58°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(3) atoms to form FeO2F4 octahedra that share corners with eight equivalent Fe(1)OF5 octahedra and edges with two equivalent Fe(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 44-58°. In the third Fe site, Fe(3) 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 eight equivalent Fe(1)OF5 octahedra and edges with two equivalent Fe(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. O(1) is bonded in a 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 distorted T-shaped geometry to one Fe(2) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Fe(3) and two equivalent Fe(1) atoms. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(2), and one Fe(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe2OF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.840
_cell_length_b   4.840
_cell_length_c   12.448
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   91.943
_symmetry_Int_Tables_number   1
_cell_volume   291.381
_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  0.978  0.978  0.625  1.0
  Fe  Fe1  1  0.978  0.978  0.875  1.0
  Fe  Fe2  1  0.022  0.022  0.125  1.0
  Fe  Fe3  1  0.022  0.022  0.375  1.0
  Fe  Fe4  1  0.475  0.475  0.250  1.0
  Fe  Fe5  1  0.525  0.525  0.750  1.0
  Fe  Fe6  1  0.500  0.500  0.500  1.0
  Fe  Fe7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.320  0.320  0.122  1.0
  O  O9  1  0.320  0.320  0.378  1.0
  O  O10  1  0.680  0.680  0.622  1.0
  O  O11  1  0.680  0.680  0.878  1.0
  F  F12  1  0.785  0.204  0.750  1.0
  F  F13  1  0.792  0.208  0.000  1.0
  F  F14  1  0.796  0.215  0.250  1.0
  F  F15  1  0.792  0.208  0.500  1.0
  F  F16  1  0.295  0.295  0.627  1.0
  F  F17  1  0.295  0.295  0.873  1.0
  F  F18  1  0.705  0.705  0.127  1.0
  F  F19  1  0.705  0.705  0.373  1.0
  F  F20  1  0.208  0.792  0.000  1.0
  F  F21  1  0.215  0.796  0.250  1.0
  F  F22  1  0.204  0.785  0.750  1.0
  F  F23  1  0.208  0.792  0.500  1.0
[/CIF]
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