The material structure described by FeOF is Hydrophilite-derived structured and crystallizes in the monoclinic Pm space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), two equivalent O(1), two equivalent O(4), and one F(3) atom to form FeO5F octahedra that share corners with four equivalent Fe(3)O3F3 octahedra, corners with four equivalent Fe(4)O3F3 octahedra, and edges with two equivalent Fe(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 50-55°. In the second Fe site, Fe(2) is bonded to one O(3), one F(2), two equivalent F(1), and two equivalent F(4) atoms to form FeOF5 octahedra that share corners with four equivalent Fe(3)O3F3 octahedra, corners with four equivalent Fe(4)O3F3 octahedra, and edges with two equivalent Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 45-52°. In the third Fe site, Fe(3) is bonded to one O(4), two equivalent O(2), one F(1), and two equivalent F(2) atoms to form FeO3F3 octahedra that share corners with four equivalent Fe(1)O5F octahedra, corners with four equivalent Fe(2)OF5 octahedra, and edges with two equivalent Fe(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. In the fourth Fe site, Fe(4) is bonded to one O(1), two equivalent O(3), one F(4), and two equivalent F(3) atoms to form distorted FeO3F3 octahedra that share corners with four equivalent Fe(1)O5F octahedra, corners with four equivalent Fe(2)OF5 octahedra, and edges with two equivalent Fe(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(4) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(3) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(4) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(1) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(2) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Fe(2) and two equivalent Fe(3) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Fe(1) and two equivalent Fe(4) atoms. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Fe(4) and two equivalent Fe(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_FeOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.055
_cell_length_b   4.667
_cell_length_c   9.326
_cell_angle_alpha   89.419
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   132.948
_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  0.000  0.981  0.016  1.0
  Fe  Fe1  1  0.000  0.985  0.503  1.0
  Fe  Fe2  1  0.500  0.487  0.229  1.0
  Fe  Fe3  1  0.500  0.566  0.755  1.0
  O  O4  1  0.500  0.816  0.906  1.0
  O  O5  1  0.000  0.681  0.163  1.0
  O  O6  1  0.000  0.706  0.639  1.0
  O  O7  1  0.500  0.199  0.100  1.0
  F  F8  1  0.500  0.799  0.404  1.0
  F  F9  1  0.000  0.281  0.358  1.0
  F  F10  1  0.000  0.315  0.832  1.0
  F  F11  1  0.500  0.184  0.593  1.0
[/CIF]
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The material structure described by FeOF is Hydrophilite-derived structured and crystallizes in the monoclinic Pm space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), two equivalent O(1), two equivalent O(4), and one F(3) atom to form FeO5F octahedra that share corners with four equivalent Fe(3)O3F3 octahedra, corners with four equivalent Fe(4)O3F3 octahedra, and edges with two equivalent Fe(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 50-55°. In the second Fe site, Fe(2) is bonded to one O(3), one F(2), two equivalent F(1), and two equivalent F(4) atoms to form FeOF5 octahedra that share corners with four equivalent Fe(3)O3F3 octahedra, corners with four equivalent Fe(4)O3F3 octahedra, and edges with two equivalent Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 45-52°. In the third Fe site, Fe(3) is bonded to one O(4), two equivalent O(2), one F(1), and two equivalent F(2) atoms to form FeO3F3 octahedra that share corners with four equivalent Fe(1)O5F octahedra, corners with four equivalent Fe(2)OF5 octahedra, and edges with two equivalent Fe(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. In the fourth Fe site, Fe(4) is bonded to one O(1), two equivalent O(3), one F(4), and two equivalent F(3) atoms to form distorted FeO3F3 octahedra that share corners with four equivalent Fe(1)O5F octahedra, corners with four equivalent Fe(2)OF5 octahedra, and edges with two equivalent Fe(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(4) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(3) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(4) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(1) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(2) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Fe(2) and two equivalent Fe(3) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Fe(1) and two equivalent Fe(4) atoms. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Fe(4) and two equivalent Fe(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_FeOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.055
_cell_length_b   4.667
_cell_length_c   9.326
_cell_angle_alpha   89.419
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   132.948
_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  0.000  0.981  0.016  1.0
  Fe  Fe1  1  0.000  0.985  0.503  1.0
  Fe  Fe2  1  0.500  0.487  0.229  1.0
  Fe  Fe3  1  0.500  0.566  0.755  1.0
  O  O4  1  0.500  0.816  0.906  1.0
  O  O5  1  0.000  0.681  0.163  1.0
  O  O6  1  0.000  0.706  0.639  1.0
  O  O7  1  0.500  0.199  0.100  1.0
  F  F8  1  0.500  0.799  0.404  1.0
  F  F9  1  0.000  0.281  0.358  1.0
  F  F10  1  0.000  0.315  0.832  1.0
  F  F11  1  0.500  0.184  0.593  1.0
[/CIF]
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