The crystal structure described by Fe4O5F3 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(4), one O(8), one O(9), one F(1), and one F(3) atom to form distorted FeO4F2 octahedra that share corners with two equivalent Fe(5)O3F3 octahedra, corners with two equivalent Fe(6)O3F3 octahedra, corners with two equivalent Fe(8)O3F3 octahedra, corners with two equivalent Fe(7)O4F2 octahedra, and edges with two equivalent Fe(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. In the second Fe site, Fe(2) is bonded to one O(3), one O(5), one O(6), one O(7), one F(2), and one F(4) atom to form FeO4F2 octahedra that share corners with two equivalent Fe(5)O3F3 octahedra, corners with two equivalent Fe(6)O3F3 octahedra, corners with two equivalent Fe(8)O3F3 octahedra, corners with two equivalent Fe(7)O4F2 octahedra, and edges with two equivalent Fe(3)O5 square pyramids. The corner-sharing octahedral tilt angles range from 45-53°. In the third Fe site, Fe(3) is bonded to one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form distorted FeO5 square pyramids that share  a cornercorner with one Fe(6)O3F3 octahedra,  a cornercorner with one Fe(8)O3F3 octahedra, corners with two equivalent Fe(5)O3F3 octahedra, corners with two equivalent Fe(7)O4F2 octahedra, and edges with two equivalent Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(4), one O(8), one O(9), one F(3), and one F(5) atom to form FeO4F2 octahedra that share corners with two equivalent Fe(5)O3F3 octahedra, corners with two equivalent Fe(6)O3F3 octahedra, corners with two equivalent Fe(8)O3F3 octahedra, corners with two equivalent Fe(7)O4F2 octahedra, and edges with two equivalent Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. In the fifth Fe site, Fe(5) is bonded to one O(10), one O(2), one O(7), one F(2), one F(3), and one F(5) atom to form FeO3F3 octahedra that share corners with two equivalent Fe(1)O4F2 octahedra, corners with two equivalent Fe(2)O4F2 octahedra, corners with two equivalent Fe(4)O4F2 octahedra, corners with two equivalent Fe(3)O5 square pyramids, and edges with two equivalent Fe(7)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. In the sixth Fe site, Fe(6) is bonded to one O(1), one O(5), one O(8), one F(1), one F(4), and one F(6) atom to form FeO3F3 octahedra that share corners with two equivalent Fe(1)O4F2 octahedra, corners with two equivalent Fe(2)O4F2 octahedra, corners with two equivalent Fe(4)O4F2 octahedra,  a cornercorner with one Fe(3)O5 square pyramid, and edges with two equivalent Fe(8)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. In the seventh Fe site, Fe(7) is bonded to one O(10), one O(2), one O(4), one O(6), one F(2), and one F(5) atom to form FeO4F2 octahedra that share corners with two equivalent Fe(1)O4F2 octahedra, corners with two equivalent Fe(2)O4F2 octahedra, corners with two equivalent Fe(4)O4F2 octahedra, corners with two equivalent Fe(3)O5 square pyramids, and edges with two equivalent Fe(5)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. In the eighth Fe site, Fe(8) is bonded to one O(1), one O(3), one O(9), one F(1), one F(4), and one F(6) atom to form FeO3F3 octahedra that share corners with two equivalent Fe(1)O4F2 octahedra, corners with two equivalent Fe(2)O4F2 octahedra, corners with two equivalent Fe(4)O4F2 octahedra,  a cornercorner with one Fe(3)O5 square pyramid, and edges with two equivalent Fe(6)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(4), one Fe(6), and one Fe(8) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(3), one Fe(5), and one Fe(7) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(8) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(7) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(6) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(7) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(5) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(6) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(8) atom. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Fe(1), one Fe(5), and one Fe(7) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(6), and one Fe(8) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(5), and one Fe(7) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(5) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Fe(2), one Fe(6), and one Fe(8) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Fe(4), one Fe(5), and one Fe(7) atom. In the sixth F site, F(6) is bonded in a distorted water-like geometry to one Fe(6) and one Fe(8) atom. is represented by the CIF file [CIF]
data_Fe4O5F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.774
_cell_length_b   6.065
_cell_length_c   9.994
_cell_angle_alpha   107.485
_cell_angle_beta   94.454
_cell_angle_gamma   90.148
_symmetry_Int_Tables_number   1
_cell_volume   275.044
_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  0.556  0.877  0.235  1.0
  Fe  Fe1  1  0.500  0.627  0.747  1.0
  Fe  Fe2  1  0.445  0.132  0.771  1.0
  Fe  Fe3  1  0.485  0.377  0.271  1.0
  Fe  Fe4  1  0.973  0.495  0.992  1.0
  Fe  Fe5  1  0.024  0.251  0.494  1.0
  Fe  Fe6  1  0.000  0.005  0.006  1.0
  Fe  Fe7  1  0.010  0.740  0.489  1.0
  O  O8  1  0.201  0.455  0.409  1.0
  O  O9  1  0.162  0.205  0.912  1.0
  O  O10  1  0.303  0.829  0.656  1.0
  O  O11  1  0.308  0.076  0.153  1.0
  O  O12  1  0.303  0.327  0.655  1.0
  O  O13  1  0.682  0.926  0.851  1.0
  O  O14  1  0.672  0.421  0.845  1.0
  O  O15  1  0.714  0.175  0.350  1.0
  O  O16  1  0.699  0.673  0.343  1.0
  O  O17  1  0.822  0.794  0.088  1.0
  F  F18  1  0.210  0.947  0.398  1.0
  F  F19  1  0.192  0.697  0.901  1.0
  F  F20  1  0.300  0.575  0.149  1.0
  F  F21  1  0.807  0.550  0.598  1.0
  F  F22  1  0.795  0.306  0.102  1.0
  F  F23  1  0.836  0.043  0.585  1.0
[/CIF]
.
The crystal structure described by Fe4O5F3 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(4), one O(8), one O(9), one F(1), and one F(3) atom to form distorted FeO4F2 octahedra that share corners with two equivalent Fe(5)O3F3 octahedra, corners with two equivalent Fe(6)O3F3 octahedra, corners with two equivalent Fe(8)O3F3 octahedra, corners with two equivalent Fe(7)O4F2 octahedra, and edges with two equivalent Fe(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. In the second Fe site, Fe(2) is bonded to one O(3), one O(5), one O(6), one O(7), one F(2), and one F(4) atom to form FeO4F2 octahedra that share corners with two equivalent Fe(5)O3F3 octahedra, corners with two equivalent Fe(6)O3F3 octahedra, corners with two equivalent Fe(8)O3F3 octahedra, corners with two equivalent Fe(7)O4F2 octahedra, and edges with two equivalent Fe(3)O5 square pyramids. The corner-sharing octahedral tilt angles range from 45-53°. In the third Fe site, Fe(3) is bonded to one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form distorted FeO5 square pyramids that share  a cornercorner with one Fe(6)O3F3 octahedra,  a cornercorner with one Fe(8)O3F3 octahedra, corners with two equivalent Fe(5)O3F3 octahedra, corners with two equivalent Fe(7)O4F2 octahedra, and edges with two equivalent Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(4), one O(8), one O(9), one F(3), and one F(5) atom to form FeO4F2 octahedra that share corners with two equivalent Fe(5)O3F3 octahedra, corners with two equivalent Fe(6)O3F3 octahedra, corners with two equivalent Fe(8)O3F3 octahedra, corners with two equivalent Fe(7)O4F2 octahedra, and edges with two equivalent Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. In the fifth Fe site, Fe(5) is bonded to one O(10), one O(2), one O(7), one F(2), one F(3), and one F(5) atom to form FeO3F3 octahedra that share corners with two equivalent Fe(1)O4F2 octahedra, corners with two equivalent Fe(2)O4F2 octahedra, corners with two equivalent Fe(4)O4F2 octahedra, corners with two equivalent Fe(3)O5 square pyramids, and edges with two equivalent Fe(7)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. In the sixth Fe site, Fe(6) is bonded to one O(1), one O(5), one O(8), one F(1), one F(4), and one F(6) atom to form FeO3F3 octahedra that share corners with two equivalent Fe(1)O4F2 octahedra, corners with two equivalent Fe(2)O4F2 octahedra, corners with two equivalent Fe(4)O4F2 octahedra,  a cornercorner with one Fe(3)O5 square pyramid, and edges with two equivalent Fe(8)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. In the seventh Fe site, Fe(7) is bonded to one O(10), one O(2), one O(4), one O(6), one F(2), and one F(5) atom to form FeO4F2 octahedra that share corners with two equivalent Fe(1)O4F2 octahedra, corners with two equivalent Fe(2)O4F2 octahedra, corners with two equivalent Fe(4)O4F2 octahedra, corners with two equivalent Fe(3)O5 square pyramids, and edges with two equivalent Fe(5)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. In the eighth Fe site, Fe(8) is bonded to one O(1), one O(3), one O(9), one F(1), one F(4), and one F(6) atom to form FeO3F3 octahedra that share corners with two equivalent Fe(1)O4F2 octahedra, corners with two equivalent Fe(2)O4F2 octahedra, corners with two equivalent Fe(4)O4F2 octahedra,  a cornercorner with one Fe(3)O5 square pyramid, and edges with two equivalent Fe(6)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(4), one Fe(6), and one Fe(8) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(3), one Fe(5), and one Fe(7) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(8) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(7) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(6) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(7) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(5) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(6) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(8) atom. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Fe(1), one Fe(5), and one Fe(7) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(6), and one Fe(8) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(5), and one Fe(7) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(5) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Fe(2), one Fe(6), and one Fe(8) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Fe(4), one Fe(5), and one Fe(7) atom. In the sixth F site, F(6) is bonded in a distorted water-like geometry to one Fe(6) and one Fe(8) atom. is represented by the CIF file [CIF]
data_Fe4O5F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.774
_cell_length_b   6.065
_cell_length_c   9.994
_cell_angle_alpha   107.485
_cell_angle_beta   94.454
_cell_angle_gamma   90.148
_symmetry_Int_Tables_number   1
_cell_volume   275.044
_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  0.556  0.877  0.235  1.0
  Fe  Fe1  1  0.500  0.627  0.747  1.0
  Fe  Fe2  1  0.445  0.132  0.771  1.0
  Fe  Fe3  1  0.485  0.377  0.271  1.0
  Fe  Fe4  1  0.973  0.495  0.992  1.0
  Fe  Fe5  1  0.024  0.251  0.494  1.0
  Fe  Fe6  1  0.000  0.005  0.006  1.0
  Fe  Fe7  1  0.010  0.740  0.489  1.0
  O  O8  1  0.201  0.455  0.409  1.0
  O  O9  1  0.162  0.205  0.912  1.0
  O  O10  1  0.303  0.829  0.656  1.0
  O  O11  1  0.308  0.076  0.153  1.0
  O  O12  1  0.303  0.327  0.655  1.0
  O  O13  1  0.682  0.926  0.851  1.0
  O  O14  1  0.672  0.421  0.845  1.0
  O  O15  1  0.714  0.175  0.350  1.0
  O  O16  1  0.699  0.673  0.343  1.0
  O  O17  1  0.822  0.794  0.088  1.0
  F  F18  1  0.210  0.947  0.398  1.0
  F  F19  1  0.192  0.697  0.901  1.0
  F  F20  1  0.300  0.575  0.149  1.0
  F  F21  1  0.807  0.550  0.598  1.0
  F  F22  1  0.795  0.306  0.102  1.0
  F  F23  1  0.836  0.043  0.585  1.0
[/CIF]
.