The material structure described by Fe3OF5 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one F(1), one F(10), one F(5), one F(6), and one F(9) atom to form FeOF5 octahedra that share corners with two equivalent Fe(3)OF5 octahedra, corners with three equivalent Fe(2)OF5 octahedra, corners with three equivalent Fe(6)OF5 octahedra,  an edgeedge with one Fe(5)F6 octahedra, and  an edgeedge with one Fe(4)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 46-58°. In the second Fe site, Fe(2) is bonded to one O(1), one F(1), one F(4), one F(5), one F(7), and one F(9) atom to form FeOF5 octahedra that share corners with two equivalent Fe(4)O2F4 octahedra, corners with three equivalent Fe(5)F6 octahedra, corners with three equivalent Fe(1)OF5 octahedra,  an edgeedge with one Fe(3)OF5 octahedra, and  an edgeedge with one Fe(6)OF5 octahedra. The corner-sharing octahedral tilt angles range from 42-54°. In the third Fe site, Fe(3) is bonded to one O(1), one F(2), one F(3), one F(5), one F(6), and one F(8) atom to form FeOF5 octahedra that share corners with two equivalent Fe(1)OF5 octahedra, corners with three equivalent Fe(5)F6 octahedra, corners with three equivalent Fe(4)O2F4 octahedra,  an edgeedge with one Fe(2)OF5 octahedra, and  an edgeedge with one Fe(6)OF5 octahedra. The corner-sharing octahedral tilt angles range from 43-60°. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(2), one F(10), one F(2), one F(4), and one F(8) atom to form FeO2F4 octahedra that share corners with two equivalent Fe(2)OF5 octahedra, corners with three equivalent Fe(3)OF5 octahedra, corners with three equivalent Fe(6)OF5 octahedra,  an edgeedge with one Fe(5)F6 octahedra, and  an edgeedge with one Fe(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 41-60°. In the fifth Fe site, Fe(5) is bonded to one F(1), one F(2), one F(3), one F(7), one F(8), and one F(9) atom to form FeF6 octahedra that share corners with two equivalent Fe(6)OF5 octahedra, corners with three equivalent Fe(2)OF5 octahedra, corners with three equivalent Fe(3)OF5 octahedra,  an edgeedge with one Fe(4)O2F4 octahedra, and  an edgeedge with one Fe(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 43-58°. In the sixth Fe site, Fe(6) is bonded to one O(2), one F(10), one F(3), one F(4), one F(6), and one F(7) atom to form FeOF5 octahedra that share corners with two equivalent Fe(5)F6 octahedra, corners with three equivalent Fe(4)O2F4 octahedra, corners with three equivalent Fe(1)OF5 octahedra,  an edgeedge with one Fe(2)OF5 octahedra, and  an edgeedge with one Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 41-56°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(6) atom. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(5) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Fe(3), one Fe(4), and one Fe(5) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(5), and one Fe(6) atom. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Fe(2), one Fe(4), and one Fe(6) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the sixth F site, F(6) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(6) atom. In the seventh F site, F(7) is bonded in a trigonal planar geometry to one Fe(2), one Fe(5), and one Fe(6) atom. In the eighth F site, F(8) is bonded in a trigonal planar geometry to one Fe(3), one Fe(4), and one Fe(5) atom. In the ninth F site, F(9) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(5) atom. In the tenth F site, F(10) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(4), and one Fe(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe3OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.789
_cell_length_b   5.829
_cell_length_c   7.506
_cell_angle_alpha   73.006
_cell_angle_beta   72.580
_cell_angle_gamma   71.332
_symmetry_Int_Tables_number   1
_cell_volume   223.468
_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  0.651  0.665  0.846  1.0
  Fe  Fe1  1  0.338  0.340  0.649  1.0
  Fe  Fe2  1  0.650  0.663  0.328  1.0
  Fe  Fe3  1  0.339  0.364  0.170  1.0
  Fe  Fe4  1  0.997  0.003  0.495  1.0
  Fe  Fe5  1  0.021  0.980  0.006  1.0
  O  O6  1  0.423  0.422  0.381  1.0
  O  O7  1  0.307  0.680  0.008  1.0
  F  F8  1  0.030  0.632  0.675  1.0
  F  F9  1  0.362  0.988  0.316  1.0
  F  F10  1  0.885  0.894  0.311  1.0
  F  F11  1  0.248  0.245  0.948  1.0
  F  F12  1  0.559  0.550  0.637  1.0
  F  F13  1  0.772  0.769  0.036  1.0
  F  F14  1  0.109  0.118  0.688  1.0
  F  F15  1  0.977  0.369  0.318  1.0
  F  F16  1  0.628  0.040  0.673  1.0
  F  F17  1  0.702  0.278  0.012  1.0
[/CIF]
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The material structure described by Fe3OF5 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one F(1), one F(10), one F(5), one F(6), and one F(9) atom to form FeOF5 octahedra that share corners with two equivalent Fe(3)OF5 octahedra, corners with three equivalent Fe(2)OF5 octahedra, corners with three equivalent Fe(6)OF5 octahedra,  an edgeedge with one Fe(5)F6 octahedra, and  an edgeedge with one Fe(4)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 46-58°. In the second Fe site, Fe(2) is bonded to one O(1), one F(1), one F(4), one F(5), one F(7), and one F(9) atom to form FeOF5 octahedra that share corners with two equivalent Fe(4)O2F4 octahedra, corners with three equivalent Fe(5)F6 octahedra, corners with three equivalent Fe(1)OF5 octahedra,  an edgeedge with one Fe(3)OF5 octahedra, and  an edgeedge with one Fe(6)OF5 octahedra. The corner-sharing octahedral tilt angles range from 42-54°. In the third Fe site, Fe(3) is bonded to one O(1), one F(2), one F(3), one F(5), one F(6), and one F(8) atom to form FeOF5 octahedra that share corners with two equivalent Fe(1)OF5 octahedra, corners with three equivalent Fe(5)F6 octahedra, corners with three equivalent Fe(4)O2F4 octahedra,  an edgeedge with one Fe(2)OF5 octahedra, and  an edgeedge with one Fe(6)OF5 octahedra. The corner-sharing octahedral tilt angles range from 43-60°. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(2), one F(10), one F(2), one F(4), and one F(8) atom to form FeO2F4 octahedra that share corners with two equivalent Fe(2)OF5 octahedra, corners with three equivalent Fe(3)OF5 octahedra, corners with three equivalent Fe(6)OF5 octahedra,  an edgeedge with one Fe(5)F6 octahedra, and  an edgeedge with one Fe(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 41-60°. In the fifth Fe site, Fe(5) is bonded to one F(1), one F(2), one F(3), one F(7), one F(8), and one F(9) atom to form FeF6 octahedra that share corners with two equivalent Fe(6)OF5 octahedra, corners with three equivalent Fe(2)OF5 octahedra, corners with three equivalent Fe(3)OF5 octahedra,  an edgeedge with one Fe(4)O2F4 octahedra, and  an edgeedge with one Fe(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 43-58°. In the sixth Fe site, Fe(6) is bonded to one O(2), one F(10), one F(3), one F(4), one F(6), and one F(7) atom to form FeOF5 octahedra that share corners with two equivalent Fe(5)F6 octahedra, corners with three equivalent Fe(4)O2F4 octahedra, corners with three equivalent Fe(1)OF5 octahedra,  an edgeedge with one Fe(2)OF5 octahedra, and  an edgeedge with one Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 41-56°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(6) atom. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(5) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Fe(3), one Fe(4), and one Fe(5) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(5), and one Fe(6) atom. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Fe(2), one Fe(4), and one Fe(6) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the sixth F site, F(6) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(6) atom. In the seventh F site, F(7) is bonded in a trigonal planar geometry to one Fe(2), one Fe(5), and one Fe(6) atom. In the eighth F site, F(8) is bonded in a trigonal planar geometry to one Fe(3), one Fe(4), and one Fe(5) atom. In the ninth F site, F(9) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(5) atom. In the tenth F site, F(10) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(4), and one Fe(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe3OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.789
_cell_length_b   5.829
_cell_length_c   7.506
_cell_angle_alpha   73.006
_cell_angle_beta   72.580
_cell_angle_gamma   71.332
_symmetry_Int_Tables_number   1
_cell_volume   223.468
_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  0.651  0.665  0.846  1.0
  Fe  Fe1  1  0.338  0.340  0.649  1.0
  Fe  Fe2  1  0.650  0.663  0.328  1.0
  Fe  Fe3  1  0.339  0.364  0.170  1.0
  Fe  Fe4  1  0.997  0.003  0.495  1.0
  Fe  Fe5  1  0.021  0.980  0.006  1.0
  O  O6  1  0.423  0.422  0.381  1.0
  O  O7  1  0.307  0.680  0.008  1.0
  F  F8  1  0.030  0.632  0.675  1.0
  F  F9  1  0.362  0.988  0.316  1.0
  F  F10  1  0.885  0.894  0.311  1.0
  F  F11  1  0.248  0.245  0.948  1.0
  F  F12  1  0.559  0.550  0.637  1.0
  F  F13  1  0.772  0.769  0.036  1.0
  F  F14  1  0.109  0.118  0.688  1.0
  F  F15  1  0.977  0.369  0.318  1.0
  F  F16  1  0.628  0.040  0.673  1.0
  F  F17  1  0.702  0.278  0.012  1.0
[/CIF]
.