The material structure described by Fe3(OF2)2 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) 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 two equivalent Fe(3)O4F2 octahedra, corners with six equivalent Fe(2)OF5 octahedra, and edges with two equivalent Fe(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. In the second Fe site, Fe(2) is bonded to one O(1), one F(3), and four equivalent F(1) atoms to form FeOF5 octahedra that share corners with two equivalent Fe(4)O2F4 octahedra, corners with six equivalent Fe(1)O2F4 octahedra, and edges with two equivalent Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 49-54°. In the third Fe site, Fe(3) is bonded to four equivalent O(2) and two equivalent F(2) atoms to form FeO4F2 octahedra that share corners with four equivalent Fe(1)O2F4 octahedra, corners with four equivalent Fe(4)O2F4 octahedra, and edges with two equivalent Fe(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 47-49°. In the fourth Fe site, Fe(4) is bonded to two equivalent O(2) and four equivalent F(3) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(3)O4F2 octahedra, corners with four equivalent Fe(2)OF5 octahedra, and edges with two equivalent Fe(4)O2F4 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Fe(4) and two equivalent Fe(3) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(1) and two equivalent Fe(2) 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 trigonal planar geometry to one Fe(2) and two equivalent Fe(4) atoms. is represented by the CIF card [CIF]
data_Fe3(OF2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.868
_cell_length_b   10.868
_cell_length_c   3.108
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   144.254
_symmetry_Int_Tables_number   1
_cell_volume   214.446
_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  0.675  0.325  0.000  1.0
  Fe  Fe1  1  0.172  0.828  0.500  1.0
  Fe  Fe2  1  0.325  0.675  0.000  1.0
  Fe  Fe3  1  0.500  0.500  0.500  1.0
  Fe  Fe4  1  0.828  0.172  0.500  1.0
  Fe  Fe5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.270  0.730  0.500  1.0
  O  O7  1  0.730  0.270  0.500  1.0
  O  O8  1  0.702  0.702  0.000  1.0
  O  O9  1  0.298  0.298  0.000  1.0
  F  F10  1  0.956  0.634  0.000  1.0
  F  F11  1  0.044  0.366  0.000  1.0
  F  F12  1  0.366  0.044  0.000  1.0
  F  F13  1  0.395  0.605  0.500  1.0
  F  F14  1  0.634  0.956  0.000  1.0
  F  F15  1  0.605  0.395  0.500  1.0
  F  F16  1  0.935  0.065  0.500  1.0
  F  F17  1  0.065  0.935  0.500  1.0
[/CIF]
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The material structure described by Fe3(OF2)2 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) 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 two equivalent Fe(3)O4F2 octahedra, corners with six equivalent Fe(2)OF5 octahedra, and edges with two equivalent Fe(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. In the second Fe site, Fe(2) is bonded to one O(1), one F(3), and four equivalent F(1) atoms to form FeOF5 octahedra that share corners with two equivalent Fe(4)O2F4 octahedra, corners with six equivalent Fe(1)O2F4 octahedra, and edges with two equivalent Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 49-54°. In the third Fe site, Fe(3) is bonded to four equivalent O(2) and two equivalent F(2) atoms to form FeO4F2 octahedra that share corners with four equivalent Fe(1)O2F4 octahedra, corners with four equivalent Fe(4)O2F4 octahedra, and edges with two equivalent Fe(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 47-49°. In the fourth Fe site, Fe(4) is bonded to two equivalent O(2) and four equivalent F(3) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(3)O4F2 octahedra, corners with four equivalent Fe(2)OF5 octahedra, and edges with two equivalent Fe(4)O2F4 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Fe(4) and two equivalent Fe(3) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(1) and two equivalent Fe(2) 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 trigonal planar geometry to one Fe(2) and two equivalent Fe(4) atoms. is represented by the CIF card [CIF]
data_Fe3(OF2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.868
_cell_length_b   10.868
_cell_length_c   3.108
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   144.254
_symmetry_Int_Tables_number   1
_cell_volume   214.446
_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  0.675  0.325  0.000  1.0
  Fe  Fe1  1  0.172  0.828  0.500  1.0
  Fe  Fe2  1  0.325  0.675  0.000  1.0
  Fe  Fe3  1  0.500  0.500  0.500  1.0
  Fe  Fe4  1  0.828  0.172  0.500  1.0
  Fe  Fe5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.270  0.730  0.500  1.0
  O  O7  1  0.730  0.270  0.500  1.0
  O  O8  1  0.702  0.702  0.000  1.0
  O  O9  1  0.298  0.298  0.000  1.0
  F  F10  1  0.956  0.634  0.000  1.0
  F  F11  1  0.044  0.366  0.000  1.0
  F  F12  1  0.366  0.044  0.000  1.0
  F  F13  1  0.395  0.605  0.500  1.0
  F  F14  1  0.634  0.956  0.000  1.0
  F  F15  1  0.605  0.395  0.500  1.0
  F  F16  1  0.935  0.065  0.500  1.0
  F  F17  1  0.065  0.935  0.500  1.0
[/CIF]
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