The crystal structure described by Fe4O7F is Hydrophilite-derived structured and crystallizes in the monoclinic Cc space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(4), one O(6), two equivalent O(1), and one F(1) atom to form FeO5F octahedra that share corners with two equivalent Fe(1)O5F octahedra, corners with two equivalent Fe(2)O5F octahedra, corners with two equivalent Fe(3)O5F octahedra, corners with two equivalent Fe(4)O6 octahedra, and edges with two equivalent Fe(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the second Fe site, Fe(2) is bonded to one O(5), one O(6), one O(7), two equivalent O(3), and one F(1) atom to form FeO5F octahedra that share corners with two equivalent Fe(1)O5F octahedra, corners with two equivalent Fe(2)O5F octahedra, corners with two equivalent Fe(3)O5F octahedra, corners with two equivalent Fe(4)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the third Fe site, Fe(3) is bonded to one O(1), one O(2), one O(5), two equivalent O(4), and one F(1) atom to form FeO5F octahedra that share corners with two equivalent Fe(1)O5F octahedra, corners with two equivalent Fe(2)O5F octahedra, corners with two equivalent Fe(3)O5F octahedra, corners with two equivalent Fe(4)O6 octahedra, and edges with two equivalent Fe(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 48-54°. In the fourth Fe site, Fe(4) is bonded to one O(2), one O(3), one O(5), one O(6), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with two equivalent Fe(1)O5F octahedra, corners with two equivalent Fe(2)O5F octahedra, corners with two equivalent Fe(3)O5F octahedra, corners with two equivalent Fe(4)O6 octahedra, and edges with two equivalent Fe(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 48-52°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Fe(2) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(3) atoms. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(4) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Fe(2) and two equivalent Fe(4) atoms. F(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. is represented by the CIF file [CIF]
data_Fe4O7F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.718
_cell_length_b   9.718
_cell_length_c   5.513
_cell_angle_alpha   80.388
_cell_angle_beta   80.388
_cell_angle_gamma   144.100
_symmetry_Int_Tables_number   1
_cell_volume   256.613
_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  0.144  0.765  0.481  1.0
  Fe  Fe1  1  0.368  0.486  0.526  1.0
  Fe  Fe2  1  0.244  0.627  0.990  1.0
  Fe  Fe3  1  0.765  0.144  0.981  1.0
  Fe  Fe4  1  0.486  0.368  0.026  1.0
  Fe  Fe5  1  0.870  1.000  0.499  1.0
  Fe  Fe6  1  0.627  0.244  0.490  1.0
  Fe  Fe7  1  1.000  0.870  0.999  1.0
  O  O8  1  0.054  0.533  0.789  1.0
  O  O9  1  0.234  0.953  0.684  1.0
  O  O10  1  0.258  0.291  0.328  1.0
  O  O11  1  0.023  0.554  0.302  1.0
  O  O12  1  0.533  0.054  0.289  1.0
  O  O13  1  0.701  0.480  0.195  1.0
  O  O14  1  0.202  0.979  0.193  1.0
  O  O15  1  0.291  0.258  0.828  1.0
  O  O16  1  0.554  0.023  0.802  1.0
  O  O17  1  0.792  0.761  0.819  1.0
  O  O18  1  0.979  0.202  0.693  1.0
  O  O19  1  0.480  0.701  0.695  1.0
  O  O20  1  0.761  0.792  0.319  1.0
  O  O21  1  0.953  0.234  0.184  1.0
  F  F22  1  0.452  0.728  0.194  1.0
  F  F23  1  0.728  0.452  0.694  1.0
[/CIF]
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The crystal structure described by Fe4O7F is Hydrophilite-derived structured and crystallizes in the monoclinic Cc space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(4), one O(6), two equivalent O(1), and one F(1) atom to form FeO5F octahedra that share corners with two equivalent Fe(1)O5F octahedra, corners with two equivalent Fe(2)O5F octahedra, corners with two equivalent Fe(3)O5F octahedra, corners with two equivalent Fe(4)O6 octahedra, and edges with two equivalent Fe(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the second Fe site, Fe(2) is bonded to one O(5), one O(6), one O(7), two equivalent O(3), and one F(1) atom to form FeO5F octahedra that share corners with two equivalent Fe(1)O5F octahedra, corners with two equivalent Fe(2)O5F octahedra, corners with two equivalent Fe(3)O5F octahedra, corners with two equivalent Fe(4)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the third Fe site, Fe(3) is bonded to one O(1), one O(2), one O(5), two equivalent O(4), and one F(1) atom to form FeO5F octahedra that share corners with two equivalent Fe(1)O5F octahedra, corners with two equivalent Fe(2)O5F octahedra, corners with two equivalent Fe(3)O5F octahedra, corners with two equivalent Fe(4)O6 octahedra, and edges with two equivalent Fe(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 48-54°. In the fourth Fe site, Fe(4) is bonded to one O(2), one O(3), one O(5), one O(6), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with two equivalent Fe(1)O5F octahedra, corners with two equivalent Fe(2)O5F octahedra, corners with two equivalent Fe(3)O5F octahedra, corners with two equivalent Fe(4)O6 octahedra, and edges with two equivalent Fe(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 48-52°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Fe(2) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(3) atoms. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(4) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Fe(2) and two equivalent Fe(4) atoms. F(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. is represented by the CIF file [CIF]
data_Fe4O7F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.718
_cell_length_b   9.718
_cell_length_c   5.513
_cell_angle_alpha   80.388
_cell_angle_beta   80.388
_cell_angle_gamma   144.100
_symmetry_Int_Tables_number   1
_cell_volume   256.613
_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  0.144  0.765  0.481  1.0
  Fe  Fe1  1  0.368  0.486  0.526  1.0
  Fe  Fe2  1  0.244  0.627  0.990  1.0
  Fe  Fe3  1  0.765  0.144  0.981  1.0
  Fe  Fe4  1  0.486  0.368  0.026  1.0
  Fe  Fe5  1  0.870  1.000  0.499  1.0
  Fe  Fe6  1  0.627  0.244  0.490  1.0
  Fe  Fe7  1  1.000  0.870  0.999  1.0
  O  O8  1  0.054  0.533  0.789  1.0
  O  O9  1  0.234  0.953  0.684  1.0
  O  O10  1  0.258  0.291  0.328  1.0
  O  O11  1  0.023  0.554  0.302  1.0
  O  O12  1  0.533  0.054  0.289  1.0
  O  O13  1  0.701  0.480  0.195  1.0
  O  O14  1  0.202  0.979  0.193  1.0
  O  O15  1  0.291  0.258  0.828  1.0
  O  O16  1  0.554  0.023  0.802  1.0
  O  O17  1  0.792  0.761  0.819  1.0
  O  O18  1  0.979  0.202  0.693  1.0
  O  O19  1  0.480  0.701  0.695  1.0
  O  O20  1  0.761  0.792  0.319  1.0
  O  O21  1  0.953  0.234  0.184  1.0
  F  F22  1  0.452  0.728  0.194  1.0
  F  F23  1  0.728  0.452  0.694  1.0
[/CIF]
.