The material described by Fe4OF7 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1 space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(1), one F(7), two equivalent F(2), and two equivalent F(5) atoms to form FeF6 octahedra that share corners with two equivalent Fe(3)OF5 octahedra, corners with two equivalent Fe(4)OF5 octahedra, corners with four equivalent Fe(1)F6 octahedra,  an edgeedge with one Fe(3)OF5 octahedra, and  an edgeedge with one Fe(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 43-56°. In the second Fe site, Fe(2) is bonded to one O(1), one F(4), two equivalent F(3), and two equivalent F(6) atoms to form a mixture of corner and edge-sharing FeOF5 octahedra. The corner-sharing octahedral tilt angles range from 38-57°. In the third Fe site, Fe(3) is bonded to one O(1), one F(1), one F(2), one F(4), one F(6), and one F(7) atom to form FeOF5 octahedra that share corners with two equivalent Fe(1)F6 octahedra, corners with two equivalent Fe(2)OF5 octahedra, corners with four equivalent Fe(4)OF5 octahedra,  an edgeedge with one Fe(1)F6 octahedra, and  an edgeedge with one Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 38-56°. In the fourth Fe site, Fe(4) is bonded to one O(1), one F(1), one F(3), one F(4), one F(5), and one F(7) atom to form FeOF5 octahedra that share corners with two equivalent Fe(1)F6 octahedra, corners with two equivalent Fe(2)OF5 octahedra, corners with four equivalent Fe(3)OF5 octahedra,  an edgeedge with one Fe(1)F6 octahedra, and  an edgeedge with one Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 45-57°. O(1) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(1) atoms. In the third F site, F(3) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Fe(2) atoms. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Fe(1) atoms. In the sixth F site, F(6) is bonded in a distorted T-shaped geometry to one Fe(3) and two equivalent Fe(2) atoms. In the seventh F site, F(7) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe4OF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.809
_cell_length_b   5.805
_cell_length_c   10.847
_cell_angle_alpha   82.313
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   300.086
_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  0.505  0.249  0.503  1.0
  Fe  Fe1  1  0.493  0.757  0.989  1.0
  Fe  Fe2  1  0.482  0.521  0.757  1.0
  Fe  Fe3  1  0.511  0.007  0.247  1.0
  Fe  Fe4  1  0.982  0.479  0.243  1.0
  Fe  Fe5  1  0.005  0.751  0.497  1.0
  Fe  Fe6  1  0.011  0.993  0.753  1.0
  Fe  Fe7  1  0.993  0.243  0.011  1.0
  O  O8  1  0.806  0.237  0.183  1.0
  O  O9  1  0.306  0.763  0.817  1.0
  F  F10  1  0.793  0.719  0.671  1.0
  F  F11  1  0.805  0.472  0.418  1.0
  F  F12  1  0.800  0.980  0.925  1.0
  F  F13  1  0.711  0.723  0.172  1.0
  F  F14  1  0.690  0.964  0.431  1.0
  F  F15  1  0.708  0.471  0.916  1.0
  F  F16  1  0.696  0.241  0.682  1.0
  F  F17  1  0.300  0.020  0.075  1.0
  F  F18  1  0.305  0.528  0.582  1.0
  F  F19  1  0.293  0.281  0.329  1.0
  F  F20  1  0.211  0.277  0.828  1.0
  F  F21  1  0.208  0.529  0.084  1.0
  F  F22  1  0.196  0.759  0.318  1.0
  F  F23  1  0.190  0.036  0.569  1.0
[/CIF]
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The material described by Fe4OF7 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1 space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(1), one F(7), two equivalent F(2), and two equivalent F(5) atoms to form FeF6 octahedra that share corners with two equivalent Fe(3)OF5 octahedra, corners with two equivalent Fe(4)OF5 octahedra, corners with four equivalent Fe(1)F6 octahedra,  an edgeedge with one Fe(3)OF5 octahedra, and  an edgeedge with one Fe(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 43-56°. In the second Fe site, Fe(2) is bonded to one O(1), one F(4), two equivalent F(3), and two equivalent F(6) atoms to form a mixture of corner and edge-sharing FeOF5 octahedra. The corner-sharing octahedral tilt angles range from 38-57°. In the third Fe site, Fe(3) is bonded to one O(1), one F(1), one F(2), one F(4), one F(6), and one F(7) atom to form FeOF5 octahedra that share corners with two equivalent Fe(1)F6 octahedra, corners with two equivalent Fe(2)OF5 octahedra, corners with four equivalent Fe(4)OF5 octahedra,  an edgeedge with one Fe(1)F6 octahedra, and  an edgeedge with one Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 38-56°. In the fourth Fe site, Fe(4) is bonded to one O(1), one F(1), one F(3), one F(4), one F(5), and one F(7) atom to form FeOF5 octahedra that share corners with two equivalent Fe(1)F6 octahedra, corners with two equivalent Fe(2)OF5 octahedra, corners with four equivalent Fe(3)OF5 octahedra,  an edgeedge with one Fe(1)F6 octahedra, and  an edgeedge with one Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 45-57°. O(1) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(1) atoms. In the third F site, F(3) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Fe(2) atoms. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Fe(1) atoms. In the sixth F site, F(6) is bonded in a distorted T-shaped geometry to one Fe(3) and two equivalent Fe(2) atoms. In the seventh F site, F(7) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe4OF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.809
_cell_length_b   5.805
_cell_length_c   10.847
_cell_angle_alpha   82.313
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   300.086
_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  0.505  0.249  0.503  1.0
  Fe  Fe1  1  0.493  0.757  0.989  1.0
  Fe  Fe2  1  0.482  0.521  0.757  1.0
  Fe  Fe3  1  0.511  0.007  0.247  1.0
  Fe  Fe4  1  0.982  0.479  0.243  1.0
  Fe  Fe5  1  0.005  0.751  0.497  1.0
  Fe  Fe6  1  0.011  0.993  0.753  1.0
  Fe  Fe7  1  0.993  0.243  0.011  1.0
  O  O8  1  0.806  0.237  0.183  1.0
  O  O9  1  0.306  0.763  0.817  1.0
  F  F10  1  0.793  0.719  0.671  1.0
  F  F11  1  0.805  0.472  0.418  1.0
  F  F12  1  0.800  0.980  0.925  1.0
  F  F13  1  0.711  0.723  0.172  1.0
  F  F14  1  0.690  0.964  0.431  1.0
  F  F15  1  0.708  0.471  0.916  1.0
  F  F16  1  0.696  0.241  0.682  1.0
  F  F17  1  0.300  0.020  0.075  1.0
  F  F18  1  0.305  0.528  0.582  1.0
  F  F19  1  0.293  0.281  0.329  1.0
  F  F20  1  0.211  0.277  0.828  1.0
  F  F21  1  0.208  0.529  0.084  1.0
  F  F22  1  0.196  0.759  0.318  1.0
  F  F23  1  0.190  0.036  0.569  1.0
[/CIF]
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