The crystal structure described by Fe3OF5 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1 space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one F(1), one F(2), one F(4), and two equivalent F(5) atoms to form a mixture of corner and edge-sharing FeOF5 octahedra. The corner-sharing octahedral tilt angles range from 43-59°. In the second Fe site, Fe(2) is bonded to one O(1), one F(4), two equivalent F(2), and two equivalent F(3) atoms to form a mixture of corner and edge-sharing FeOF5 octahedra. The corner-sharing octahedral tilt angles range from 39-57°. In the third Fe site, Fe(3) is bonded to one O(1), one F(3), one F(4), one F(5), and two equivalent F(1) atoms to form a mixture of corner and edge-sharing FeOF5 octahedra. The corner-sharing octahedral tilt angles range from 39-58°. O(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(3) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(2) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(2) atoms. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe3OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.783
_cell_length_b   5.794
_cell_length_c   8.087
_cell_angle_alpha   87.827
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   223.916
_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  0.486  0.414  0.333  1.0
  Fe  Fe1  1  0.508  0.746  0.986  1.0
  Fe  Fe2  1  0.521  0.062  0.674  1.0
  Fe  Fe3  1  0.021  0.938  0.326  1.0
  Fe  Fe4  1  0.986  0.586  0.667  1.0
  Fe  Fe5  1  0.008  0.254  0.014  1.0
  O  O6  1  0.190  0.206  0.246  1.0
  O  O7  1  0.690  0.794  0.754  1.0
  F  F8  1  0.209  0.890  0.551  1.0
  F  F9  1  0.195  0.546  0.899  1.0
  F  F10  1  0.288  0.054  0.884  1.0
  F  F11  1  0.291  0.722  0.228  1.0
  F  F12  1  0.312  0.367  0.584  1.0
  F  F13  1  0.709  0.110  0.449  1.0
  F  F14  1  0.695  0.454  0.101  1.0
  F  F15  1  0.791  0.278  0.772  1.0
  F  F16  1  0.812  0.633  0.416  1.0
  F  F17  1  0.788  0.946  0.116  1.0
[/CIF]
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The crystal structure described by Fe3OF5 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1 space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one F(1), one F(2), one F(4), and two equivalent F(5) atoms to form a mixture of corner and edge-sharing FeOF5 octahedra. The corner-sharing octahedral tilt angles range from 43-59°. In the second Fe site, Fe(2) is bonded to one O(1), one F(4), two equivalent F(2), and two equivalent F(3) atoms to form a mixture of corner and edge-sharing FeOF5 octahedra. The corner-sharing octahedral tilt angles range from 39-57°. In the third Fe site, Fe(3) is bonded to one O(1), one F(3), one F(4), one F(5), and two equivalent F(1) atoms to form a mixture of corner and edge-sharing FeOF5 octahedra. The corner-sharing octahedral tilt angles range from 39-58°. O(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(3) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(2) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(2) atoms. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe3OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.783
_cell_length_b   5.794
_cell_length_c   8.087
_cell_angle_alpha   87.827
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   223.916
_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  0.486  0.414  0.333  1.0
  Fe  Fe1  1  0.508  0.746  0.986  1.0
  Fe  Fe2  1  0.521  0.062  0.674  1.0
  Fe  Fe3  1  0.021  0.938  0.326  1.0
  Fe  Fe4  1  0.986  0.586  0.667  1.0
  Fe  Fe5  1  0.008  0.254  0.014  1.0
  O  O6  1  0.190  0.206  0.246  1.0
  O  O7  1  0.690  0.794  0.754  1.0
  F  F8  1  0.209  0.890  0.551  1.0
  F  F9  1  0.195  0.546  0.899  1.0
  F  F10  1  0.288  0.054  0.884  1.0
  F  F11  1  0.291  0.722  0.228  1.0
  F  F12  1  0.312  0.367  0.584  1.0
  F  F13  1  0.709  0.110  0.449  1.0
  F  F14  1  0.695  0.454  0.101  1.0
  F  F15  1  0.791  0.278  0.772  1.0
  F  F16  1  0.812  0.633  0.416  1.0
  F  F17  1  0.788  0.946  0.116  1.0
[/CIF]
.