The crystal structure described by Fe3OF5 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one F(5), two equivalent F(2), and two equivalent F(4) atoms to form FeOF5 octahedra that share corners with four equivalent Fe(2)F6 octahedra, corners with four equivalent Fe(3)O2F4 octahedra, and edges with two equivalent Fe(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 48-56°. In the second Fe site, Fe(2) is bonded to one F(2), one F(3), two equivalent F(1), and two equivalent F(5) atoms to form FeF6 octahedra that share corners with four equivalent Fe(3)O2F4 octahedra, corners with four equivalent Fe(1)OF5 octahedra, and edges with two equivalent Fe(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-49°. In the third Fe site, Fe(3) is bonded to two equivalent O(1), one F(1), one F(4), and two equivalent F(3) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(2)F6 octahedra, corners with four equivalent Fe(1)OF5 octahedra, and edges with two equivalent Fe(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. O(1) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(3) atoms. There are five 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 trigonal planar geometry to one Fe(2) and two equivalent Fe(1) atoms. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Fe(2) and two equivalent Fe(3) atoms. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(1) atoms. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Fe(1) and two equivalent Fe(2) atoms. is represented by the CIF card [CIF]
data_Fe3OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.179
_cell_length_b   4.836
_cell_length_c   14.451
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   222.158
_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  0.500  0.766  0.004  1.0
  Fe  Fe1  1  0.500  0.739  0.334  1.0
  Fe  Fe2  1  0.500  0.782  0.657  1.0
  Fe  Fe3  1  0.000  0.218  0.157  1.0
  Fe  Fe4  1  0.000  0.234  0.504  1.0
  Fe  Fe5  1  0.000  0.261  0.834  1.0
  O  O6  1  0.000  0.941  0.604  1.0
  O  O7  1  0.500  0.059  0.104  1.0
  F  F8  1  0.000  0.956  0.267  1.0
  F  F9  1  0.000  0.954  0.930  1.0
  F  F10  1  0.500  0.044  0.767  1.0
  F  F11  1  0.500  0.046  0.430  1.0
  F  F12  1  0.500  0.439  0.231  1.0
  F  F13  1  0.500  0.458  0.571  1.0
  F  F14  1  0.500  0.461  0.902  1.0
  F  F15  1  0.000  0.542  0.071  1.0
  F  F16  1  0.000  0.539  0.402  1.0
  F  F17  1  0.000  0.561  0.731  1.0
[/CIF]
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The crystal structure described by Fe3OF5 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one F(5), two equivalent F(2), and two equivalent F(4) atoms to form FeOF5 octahedra that share corners with four equivalent Fe(2)F6 octahedra, corners with four equivalent Fe(3)O2F4 octahedra, and edges with two equivalent Fe(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 48-56°. In the second Fe site, Fe(2) is bonded to one F(2), one F(3), two equivalent F(1), and two equivalent F(5) atoms to form FeF6 octahedra that share corners with four equivalent Fe(3)O2F4 octahedra, corners with four equivalent Fe(1)OF5 octahedra, and edges with two equivalent Fe(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-49°. In the third Fe site, Fe(3) is bonded to two equivalent O(1), one F(1), one F(4), and two equivalent F(3) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(2)F6 octahedra, corners with four equivalent Fe(1)OF5 octahedra, and edges with two equivalent Fe(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. O(1) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(3) atoms. There are five 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 trigonal planar geometry to one Fe(2) and two equivalent Fe(1) atoms. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Fe(2) and two equivalent Fe(3) atoms. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(1) atoms. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Fe(1) and two equivalent Fe(2) atoms. is represented by the CIF card [CIF]
data_Fe3OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.179
_cell_length_b   4.836
_cell_length_c   14.451
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   222.158
_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  0.500  0.766  0.004  1.0
  Fe  Fe1  1  0.500  0.739  0.334  1.0
  Fe  Fe2  1  0.500  0.782  0.657  1.0
  Fe  Fe3  1  0.000  0.218  0.157  1.0
  Fe  Fe4  1  0.000  0.234  0.504  1.0
  Fe  Fe5  1  0.000  0.261  0.834  1.0
  O  O6  1  0.000  0.941  0.604  1.0
  O  O7  1  0.500  0.059  0.104  1.0
  F  F8  1  0.000  0.956  0.267  1.0
  F  F9  1  0.000  0.954  0.930  1.0
  F  F10  1  0.500  0.044  0.767  1.0
  F  F11  1  0.500  0.046  0.430  1.0
  F  F12  1  0.500  0.439  0.231  1.0
  F  F13  1  0.500  0.458  0.571  1.0
  F  F14  1  0.500  0.461  0.902  1.0
  F  F15  1  0.000  0.542  0.071  1.0
  F  F16  1  0.000  0.539  0.402  1.0
  F  F17  1  0.000  0.561  0.731  1.0
[/CIF]
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