The material described by Fe4O3F5 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmcm space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form FeO2F4 octahedra that share corners with eight equivalent Fe(3)O3F3 octahedra and edges with two equivalent Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 45-51°. In the second Fe site, Fe(2) is bonded to one O(2), one F(2), and four equivalent F(1) atoms to form FeOF5 octahedra that share corners with eight equivalent Fe(3)O3F3 octahedra and edges with two equivalent Fe(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-57°. In the third Fe site, Fe(3) is bonded to one O(2), two equivalent O(1), one F(2), and two equivalent F(1) atoms to form FeO3F3 octahedra that share corners with four equivalent Fe(1)O2F4 octahedra, corners with four equivalent Fe(2)OF5 octahedra, and edges with two equivalent Fe(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 45-57°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(1) and two equivalent Fe(3) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(3) atoms. There are two inequivalent F sites. In the first F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(2) and two equivalent Fe(3) atoms. In the second F site, 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 Crystallographic Information File (CIF) [CIF]
data_Fe4O3F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.789
_cell_length_b   4.789
_cell_length_c   12.376
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   94.177
_symmetry_Int_Tables_number   1
_cell_volume   283.029
_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  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.974  0.974  0.250  1.0
  Fe  Fe2  1  0.000  0.000  0.500  1.0
  Fe  Fe3  1  0.026  0.026  0.750  1.0
  Fe  Fe4  1  0.510  0.510  0.119  1.0
  Fe  Fe5  1  0.490  0.490  0.619  1.0
  Fe  Fe6  1  0.490  0.490  0.881  1.0
  Fe  Fe7  1  0.510  0.510  0.381  1.0
  O  O8  1  0.298  0.298  0.003  1.0
  O  O9  1  0.298  0.298  0.497  1.0
  O  O10  1  0.329  0.329  0.750  1.0
  O  O11  1  0.702  0.702  0.997  1.0
  O  O12  1  0.671  0.671  0.250  1.0
  O  O13  1  0.702  0.702  0.503  1.0
  F  F14  1  0.796  0.197  0.120  1.0
  F  F15  1  0.803  0.204  0.880  1.0
  F  F16  1  0.796  0.197  0.380  1.0
  F  F17  1  0.803  0.204  0.620  1.0
  F  F18  1  0.288  0.288  0.250  1.0
  F  F19  1  0.712  0.712  0.750  1.0
  F  F20  1  0.197  0.796  0.380  1.0
  F  F21  1  0.204  0.803  0.620  1.0
  F  F22  1  0.197  0.796  0.120  1.0
  F  F23  1  0.204  0.803  0.880  1.0
[/CIF]
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The material described by Fe4O3F5 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmcm space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form FeO2F4 octahedra that share corners with eight equivalent Fe(3)O3F3 octahedra and edges with two equivalent Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 45-51°. In the second Fe site, Fe(2) is bonded to one O(2), one F(2), and four equivalent F(1) atoms to form FeOF5 octahedra that share corners with eight equivalent Fe(3)O3F3 octahedra and edges with two equivalent Fe(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-57°. In the third Fe site, Fe(3) is bonded to one O(2), two equivalent O(1), one F(2), and two equivalent F(1) atoms to form FeO3F3 octahedra that share corners with four equivalent Fe(1)O2F4 octahedra, corners with four equivalent Fe(2)OF5 octahedra, and edges with two equivalent Fe(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 45-57°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(1) and two equivalent Fe(3) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(3) atoms. There are two inequivalent F sites. In the first F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(2) and two equivalent Fe(3) atoms. In the second F site, 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 Crystallographic Information File (CIF) [CIF]
data_Fe4O3F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.789
_cell_length_b   4.789
_cell_length_c   12.376
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   94.177
_symmetry_Int_Tables_number   1
_cell_volume   283.029
_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  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.974  0.974  0.250  1.0
  Fe  Fe2  1  0.000  0.000  0.500  1.0
  Fe  Fe3  1  0.026  0.026  0.750  1.0
  Fe  Fe4  1  0.510  0.510  0.119  1.0
  Fe  Fe5  1  0.490  0.490  0.619  1.0
  Fe  Fe6  1  0.490  0.490  0.881  1.0
  Fe  Fe7  1  0.510  0.510  0.381  1.0
  O  O8  1  0.298  0.298  0.003  1.0
  O  O9  1  0.298  0.298  0.497  1.0
  O  O10  1  0.329  0.329  0.750  1.0
  O  O11  1  0.702  0.702  0.997  1.0
  O  O12  1  0.671  0.671  0.250  1.0
  O  O13  1  0.702  0.702  0.503  1.0
  F  F14  1  0.796  0.197  0.120  1.0
  F  F15  1  0.803  0.204  0.880  1.0
  F  F16  1  0.796  0.197  0.380  1.0
  F  F17  1  0.803  0.204  0.620  1.0
  F  F18  1  0.288  0.288  0.250  1.0
  F  F19  1  0.712  0.712  0.750  1.0
  F  F20  1  0.197  0.796  0.380  1.0
  F  F21  1  0.204  0.803  0.620  1.0
  F  F22  1  0.197  0.796  0.120  1.0
  F  F23  1  0.204  0.803  0.880  1.0
[/CIF]
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