The structure described by Fe4O3F5 crystallizes in the monoclinic P2_1 space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), one F(3), one F(4), and two equivalent F(1) atoms to form distorted FeO2F4 octahedra that share corners with two equivalent Fe(1)O2F4 octahedra, corners with two equivalent Fe(2)O2F4 octahedra, corners with two equivalent Fe(4)O2F4 octahedra,  a cornercorner with one Fe(3)O3F2 square pyramid, and edges with two equivalent Fe(4)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-57°. In the second Fe site, Fe(2) is bonded to one O(2), one O(3), one F(4), one F(5), and two equivalent F(2) atoms to form FeO2F4 octahedra that share corners with two equivalent Fe(1)O2F4 octahedra, corners with two equivalent Fe(2)O2F4 octahedra, corners with two equivalent Fe(4)O2F4 octahedra, corners with two equivalent Fe(3)O3F2 square pyramids, and edges with two equivalent Fe(3)O3F2 square pyramids. The corner-sharing octahedral tilt angles range from 48-57°. In the third Fe site, Fe(3) is bonded to one O(3), two equivalent O(2), one F(2), and one F(5) atom to form distorted FeO3F2 square pyramids that share  a cornercorner with one Fe(1)O2F4 octahedra,  a cornercorner with one Fe(4)O2F4 octahedra, corners with two equivalent Fe(2)O2F4 octahedra, corners with two equivalent Fe(3)O3F2 square pyramids, and edges with two equivalent Fe(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 40-56°. In the fourth Fe site, Fe(4) is bonded to two equivalent O(1), one F(1), one F(3), one F(4), and one F(5) atom to form FeO2F4 octahedra that share corners with two equivalent Fe(1)O2F4 octahedra, corners with two equivalent Fe(2)O2F4 octahedra, corners with two equivalent Fe(4)O2F4 octahedra,  a cornercorner with one Fe(3)O3F2 square pyramid, and edges with two equivalent Fe(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(4) 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. 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 five inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(4) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(2) atoms. In the third F site, F(3) is bonded in a water-like geometry to one Fe(1) and one Fe(4) atom. 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(4) atom. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Fe(2), one Fe(3), and one Fe(4) atom. is represented by the CIF card [CIF]
data_Fe4O3F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.887
_cell_length_b   6.198
_cell_length_c   10.104
_cell_angle_alpha   72.309
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   291.565
_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  0.436  0.803  0.639  1.0
  Fe  Fe1  1  0.508  0.561  0.130  1.0
  Fe  Fe2  1  0.562  0.073  0.098  1.0
  Fe  Fe3  1  0.503  0.328  0.604  1.0
  Fe  Fe4  1  0.062  0.927  0.902  1.0
  Fe  Fe5  1  0.003  0.672  0.396  1.0
  Fe  Fe6  1  0.008  0.439  0.870  1.0
  Fe  Fe7  1  0.936  0.197  0.361  1.0
  O  O8  1  0.800  0.389  0.471  1.0
  O  O9  1  0.820  0.133  0.953  1.0
  O  O10  1  0.687  0.250  0.218  1.0
  O  O11  1  0.320  0.867  0.047  1.0
  O  O12  1  0.300  0.611  0.529  1.0
  O  O13  1  0.187  0.750  0.782  1.0
  F  F14  1  0.795  0.884  0.483  1.0
  F  F15  1  0.815  0.651  0.978  1.0
  F  F16  1  0.668  0.021  0.702  1.0
  F  F17  1  0.681  0.519  0.715  1.0
  F  F18  1  0.724  0.774  0.238  1.0
  F  F19  1  0.315  0.349  0.022  1.0
  F  F20  1  0.295  0.116  0.517  1.0
  F  F21  1  0.181  0.481  0.285  1.0
  F  F22  1  0.224  0.226  0.762  1.0
  F  F23  1  0.168  0.979  0.298  1.0
[/CIF]
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The structure described by Fe4O3F5 crystallizes in the monoclinic P2_1 space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), one F(3), one F(4), and two equivalent F(1) atoms to form distorted FeO2F4 octahedra that share corners with two equivalent Fe(1)O2F4 octahedra, corners with two equivalent Fe(2)O2F4 octahedra, corners with two equivalent Fe(4)O2F4 octahedra,  a cornercorner with one Fe(3)O3F2 square pyramid, and edges with two equivalent Fe(4)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-57°. In the second Fe site, Fe(2) is bonded to one O(2), one O(3), one F(4), one F(5), and two equivalent F(2) atoms to form FeO2F4 octahedra that share corners with two equivalent Fe(1)O2F4 octahedra, corners with two equivalent Fe(2)O2F4 octahedra, corners with two equivalent Fe(4)O2F4 octahedra, corners with two equivalent Fe(3)O3F2 square pyramids, and edges with two equivalent Fe(3)O3F2 square pyramids. The corner-sharing octahedral tilt angles range from 48-57°. In the third Fe site, Fe(3) is bonded to one O(3), two equivalent O(2), one F(2), and one F(5) atom to form distorted FeO3F2 square pyramids that share  a cornercorner with one Fe(1)O2F4 octahedra,  a cornercorner with one Fe(4)O2F4 octahedra, corners with two equivalent Fe(2)O2F4 octahedra, corners with two equivalent Fe(3)O3F2 square pyramids, and edges with two equivalent Fe(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 40-56°. In the fourth Fe site, Fe(4) is bonded to two equivalent O(1), one F(1), one F(3), one F(4), and one F(5) atom to form FeO2F4 octahedra that share corners with two equivalent Fe(1)O2F4 octahedra, corners with two equivalent Fe(2)O2F4 octahedra, corners with two equivalent Fe(4)O2F4 octahedra,  a cornercorner with one Fe(3)O3F2 square pyramid, and edges with two equivalent Fe(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(4) 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. 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 five inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(4) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(2) atoms. In the third F site, F(3) is bonded in a water-like geometry to one Fe(1) and one Fe(4) atom. 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(4) atom. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Fe(2), one Fe(3), and one Fe(4) atom. is represented by the CIF card [CIF]
data_Fe4O3F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.887
_cell_length_b   6.198
_cell_length_c   10.104
_cell_angle_alpha   72.309
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   291.565
_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  0.436  0.803  0.639  1.0
  Fe  Fe1  1  0.508  0.561  0.130  1.0
  Fe  Fe2  1  0.562  0.073  0.098  1.0
  Fe  Fe3  1  0.503  0.328  0.604  1.0
  Fe  Fe4  1  0.062  0.927  0.902  1.0
  Fe  Fe5  1  0.003  0.672  0.396  1.0
  Fe  Fe6  1  0.008  0.439  0.870  1.0
  Fe  Fe7  1  0.936  0.197  0.361  1.0
  O  O8  1  0.800  0.389  0.471  1.0
  O  O9  1  0.820  0.133  0.953  1.0
  O  O10  1  0.687  0.250  0.218  1.0
  O  O11  1  0.320  0.867  0.047  1.0
  O  O12  1  0.300  0.611  0.529  1.0
  O  O13  1  0.187  0.750  0.782  1.0
  F  F14  1  0.795  0.884  0.483  1.0
  F  F15  1  0.815  0.651  0.978  1.0
  F  F16  1  0.668  0.021  0.702  1.0
  F  F17  1  0.681  0.519  0.715  1.0
  F  F18  1  0.724  0.774  0.238  1.0
  F  F19  1  0.315  0.349  0.022  1.0
  F  F20  1  0.295  0.116  0.517  1.0
  F  F21  1  0.181  0.481  0.285  1.0
  F  F22  1  0.224  0.226  0.762  1.0
  F  F23  1  0.168  0.979  0.298  1.0
[/CIF]
.