The crystal structure described by Fe4O5F3 crystallizes in the monoclinic Cm space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted FeO5 square pyramids that share corners with six equivalent Fe(3)O3F3 octahedra and edges with two equivalent Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 50-54°. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent O(3), one F(1), and one F(2) atom to form FeO4F2 octahedra that share corners with eight equivalent Fe(3)O3F3 octahedra and edges with two equivalent Fe(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 45-50°. In the third Fe site, Fe(3) is bonded to one O(1), one O(2), one O(3), one F(1), one F(2), and one F(3) atom to form FeO3F3 octahedra that share corners with four equivalent Fe(2)O4F2 octahedra, corners with three equivalent Fe(1)O5 square pyramids, and edges with two equivalent Fe(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 45-50°. There are three 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(1), one Fe(2), and one Fe(3) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(2) and two equivalent Fe(3) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Fe(2) and two equivalent Fe(3) atoms. In the third F site, F(3) is bonded in a distorted water-like geometry to two equivalent Fe(3) atoms. is represented by the CIF file [CIF]
data_Fe4O5F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.695
_cell_length_b   5.695
_cell_length_c   4.808
_cell_angle_alpha   84.318
_cell_angle_beta   84.318
_cell_angle_gamma   63.833
_symmetry_Int_Tables_number   1
_cell_volume   138.995
_cell_formula_units_Z   1
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  0.021  0.021  0.544  1.0
  Fe  Fe1  1  0.497  0.497  0.494  1.0
  Fe  Fe2  1  0.489  0.000  0.989  1.0
  Fe  Fe3  1  0.000  0.489  0.989  1.0
  O  O4  1  0.156  0.156  0.819  1.0
  O  O5  1  0.163  0.647  0.695  1.0
  O  O6  1  0.647  0.163  0.695  1.0
  O  O7  1  0.836  0.356  0.306  1.0
  O  O8  1  0.356  0.836  0.306  1.0
  F  F9  1  0.655  0.655  0.798  1.0
  F  F10  1  0.342  0.342  0.199  1.0
  F  F11  1  0.839  0.839  0.164  1.0
[/CIF]
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The crystal structure described by Fe4O5F3 crystallizes in the monoclinic Cm space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted FeO5 square pyramids that share corners with six equivalent Fe(3)O3F3 octahedra and edges with two equivalent Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 50-54°. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent O(3), one F(1), and one F(2) atom to form FeO4F2 octahedra that share corners with eight equivalent Fe(3)O3F3 octahedra and edges with two equivalent Fe(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 45-50°. In the third Fe site, Fe(3) is bonded to one O(1), one O(2), one O(3), one F(1), one F(2), and one F(3) atom to form FeO3F3 octahedra that share corners with four equivalent Fe(2)O4F2 octahedra, corners with three equivalent Fe(1)O5 square pyramids, and edges with two equivalent Fe(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 45-50°. There are three 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(1), one Fe(2), and one Fe(3) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(2) and two equivalent Fe(3) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Fe(2) and two equivalent Fe(3) atoms. In the third F site, F(3) is bonded in a distorted water-like geometry to two equivalent Fe(3) atoms. is represented by the CIF file [CIF]
data_Fe4O5F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.695
_cell_length_b   5.695
_cell_length_c   4.808
_cell_angle_alpha   84.318
_cell_angle_beta   84.318
_cell_angle_gamma   63.833
_symmetry_Int_Tables_number   1
_cell_volume   138.995
_cell_formula_units_Z   1
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  0.021  0.021  0.544  1.0
  Fe  Fe1  1  0.497  0.497  0.494  1.0
  Fe  Fe2  1  0.489  0.000  0.989  1.0
  Fe  Fe3  1  0.000  0.489  0.989  1.0
  O  O4  1  0.156  0.156  0.819  1.0
  O  O5  1  0.163  0.647  0.695  1.0
  O  O6  1  0.647  0.163  0.695  1.0
  O  O7  1  0.836  0.356  0.306  1.0
  O  O8  1  0.356  0.836  0.306  1.0
  F  F9  1  0.655  0.655  0.798  1.0
  F  F10  1  0.342  0.342  0.199  1.0
  F  F11  1  0.839  0.839  0.164  1.0
[/CIF]
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