The crystal structure described by Fe4O3F5 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(1), one O(2), one O(5), one F(1), one F(3), and one F(6) atom to form FeO3F3 octahedra that share corners with two equivalent Fe(4)O2F4 octahedra, corners with two equivalent Fe(8)O2F4 octahedra, corners with two equivalent Fe(3)OF5 octahedra, corners with two equivalent Fe(5)OF5 octahedra, and edges with two equivalent Fe(7)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 41-55°. In the second Fe site, Fe(2) is bonded to one O(3), one O(4), one O(6), one F(2), one F(5), and one F(7) atom to form FeO3F3 octahedra that share corners with two equivalent Fe(4)O2F4 octahedra, corners with two equivalent Fe(8)O2F4 octahedra, corners with two equivalent Fe(3)OF5 octahedra, corners with two equivalent Fe(5)OF5 octahedra, and edges with two equivalent Fe(6)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 45-51°. In the third Fe site, Fe(3) is bonded to one O(4), one F(1), one F(10), one F(3), one F(5), and one F(8) atom to form FeOF5 octahedra that share corners with two equivalent Fe(1)O3F3 octahedra, corners with two equivalent Fe(2)O3F3 octahedra, corners with two equivalent Fe(6)O3F3 octahedra, corners with two equivalent Fe(7)O3F3 octahedra, and edges with two equivalent Fe(4)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 42-54°. In the fourth Fe site, Fe(4) is bonded to one O(2), one O(3), one F(1), one F(10), one F(5), and one F(8) atom to form FeO2F4 octahedra that share corners with two equivalent Fe(1)O3F3 octahedra, corners with two equivalent Fe(2)O3F3 octahedra, corners with two equivalent Fe(6)O3F3 octahedra, corners with two equivalent Fe(7)O3F3 octahedra, and edges with two equivalent Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 41-56°. In the fifth Fe site, Fe(5) is bonded to one O(5), one F(2), one F(4), one F(6), one F(7), and one F(9) atom to form FeOF5 octahedra that share corners with two equivalent Fe(1)O3F3 octahedra, corners with two equivalent Fe(2)O3F3 octahedra, corners with two equivalent Fe(6)O3F3 octahedra, corners with two equivalent Fe(7)O3F3 octahedra, and edges with two equivalent Fe(8)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 44-57°. In the sixth Fe site, Fe(6) is bonded to one O(3), one O(4), one O(6), one F(10), one F(2), and one F(9) atom to form FeO3F3 octahedra that share corners with two equivalent Fe(4)O2F4 octahedra, corners with two equivalent Fe(8)O2F4 octahedra, corners with two equivalent Fe(3)OF5 octahedra, corners with two equivalent Fe(5)OF5 octahedra, and edges with two equivalent Fe(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 42-56°. In the seventh Fe site, Fe(7) is bonded to one O(1), one O(2), one O(5), one F(3), one F(4), and one F(8) atom to form FeO3F3 octahedra that share corners with two equivalent Fe(4)O2F4 octahedra, corners with two equivalent Fe(8)O2F4 octahedra, corners with two equivalent Fe(3)OF5 octahedra, corners with two equivalent Fe(5)OF5 octahedra, and edges with two equivalent Fe(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 42-57°. In the eighth Fe site, Fe(8) is bonded to one O(1), one O(6), one F(4), one F(6), one F(7), and one F(9) atom to form FeO2F4 octahedra that share corners with two equivalent Fe(1)O3F3 octahedra, corners with two equivalent Fe(2)O3F3 octahedra, corners with two equivalent Fe(6)O3F3 octahedra, corners with two equivalent Fe(7)O3F3 octahedra, and edges with two equivalent Fe(5)OF5 octahedra. The corner-sharing octahedral tilt angles range from 42-50°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(7), and one Fe(8) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(4), 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(4), and one Fe(6) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(6) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(1), one Fe(5), and one Fe(7) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(6), and one Fe(8) atom. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Fe(2), one Fe(5), and one Fe(6) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(7) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Fe(5), one Fe(7), and one Fe(8) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(5), and one Fe(8) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(5), and one Fe(8) atom. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(4), and one Fe(7) atom. In the ninth F site, F(9) is bonded in a distorted T-shaped geometry to one Fe(5), one Fe(6), and one Fe(8) atom. In the tenth F site, F(10) is bonded in a distorted T-shaped geometry to one Fe(3), one Fe(4), and one Fe(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe4O3F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.698
_cell_length_b   10.170
_cell_length_c   5.703
_cell_angle_alpha   76.542
_cell_angle_beta   62.905
_cell_angle_gamma   94.141
_symmetry_Int_Tables_number   1
_cell_volume   280.008
_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  0.645  0.245  0.857  1.0
  Fe  Fe1  1  0.883  0.747  0.622  1.0
  Fe  Fe2  1  0.236  0.505  0.752  1.0
  Fe  Fe3  1  0.760  0.500  0.238  1.0
  Fe  Fe4  1  0.502  0.017  0.462  1.0
  Fe  Fe5  1  0.373  0.742  0.145  1.0
  Fe  Fe6  1  0.106  0.244  0.410  1.0
  Fe  Fe7  1  0.996  0.993  0.022  1.0
  O  O8  1  0.918  0.144  0.799  1.0
  O  O9  1  0.823  0.349  0.479  1.0
  O  O10  1  0.687  0.656  0.001  1.0
  O  O11  1  0.155  0.651  0.541  1.0
  O  O12  1  0.426  0.162  0.247  1.0
  O  O13  1  0.064  0.844  0.249  1.0
  F  F14  1  0.848  0.395  0.951  1.0
  F  F15  1  0.586  0.852  0.707  1.0
  F  F16  1  0.328  0.350  0.969  1.0
  F  F17  1  0.900  0.102  0.310  1.0
  F  F18  1  0.636  0.596  0.545  1.0
  F  F19  1  0.400  0.094  0.795  1.0
  F  F20  1  0.112  0.905  0.705  1.0
  F  F21  1  0.350  0.403  0.452  1.0
  F  F22  1  0.594  0.895  0.201  1.0
  F  F23  1  0.159  0.602  0.054  1.0
[/CIF]
.
The crystal structure described by Fe4O3F5 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(1), one O(2), one O(5), one F(1), one F(3), and one F(6) atom to form FeO3F3 octahedra that share corners with two equivalent Fe(4)O2F4 octahedra, corners with two equivalent Fe(8)O2F4 octahedra, corners with two equivalent Fe(3)OF5 octahedra, corners with two equivalent Fe(5)OF5 octahedra, and edges with two equivalent Fe(7)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 41-55°. In the second Fe site, Fe(2) is bonded to one O(3), one O(4), one O(6), one F(2), one F(5), and one F(7) atom to form FeO3F3 octahedra that share corners with two equivalent Fe(4)O2F4 octahedra, corners with two equivalent Fe(8)O2F4 octahedra, corners with two equivalent Fe(3)OF5 octahedra, corners with two equivalent Fe(5)OF5 octahedra, and edges with two equivalent Fe(6)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 45-51°. In the third Fe site, Fe(3) is bonded to one O(4), one F(1), one F(10), one F(3), one F(5), and one F(8) atom to form FeOF5 octahedra that share corners with two equivalent Fe(1)O3F3 octahedra, corners with two equivalent Fe(2)O3F3 octahedra, corners with two equivalent Fe(6)O3F3 octahedra, corners with two equivalent Fe(7)O3F3 octahedra, and edges with two equivalent Fe(4)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 42-54°. In the fourth Fe site, Fe(4) is bonded to one O(2), one O(3), one F(1), one F(10), one F(5), and one F(8) atom to form FeO2F4 octahedra that share corners with two equivalent Fe(1)O3F3 octahedra, corners with two equivalent Fe(2)O3F3 octahedra, corners with two equivalent Fe(6)O3F3 octahedra, corners with two equivalent Fe(7)O3F3 octahedra, and edges with two equivalent Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 41-56°. In the fifth Fe site, Fe(5) is bonded to one O(5), one F(2), one F(4), one F(6), one F(7), and one F(9) atom to form FeOF5 octahedra that share corners with two equivalent Fe(1)O3F3 octahedra, corners with two equivalent Fe(2)O3F3 octahedra, corners with two equivalent Fe(6)O3F3 octahedra, corners with two equivalent Fe(7)O3F3 octahedra, and edges with two equivalent Fe(8)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 44-57°. In the sixth Fe site, Fe(6) is bonded to one O(3), one O(4), one O(6), one F(10), one F(2), and one F(9) atom to form FeO3F3 octahedra that share corners with two equivalent Fe(4)O2F4 octahedra, corners with two equivalent Fe(8)O2F4 octahedra, corners with two equivalent Fe(3)OF5 octahedra, corners with two equivalent Fe(5)OF5 octahedra, and edges with two equivalent Fe(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 42-56°. In the seventh Fe site, Fe(7) is bonded to one O(1), one O(2), one O(5), one F(3), one F(4), and one F(8) atom to form FeO3F3 octahedra that share corners with two equivalent Fe(4)O2F4 octahedra, corners with two equivalent Fe(8)O2F4 octahedra, corners with two equivalent Fe(3)OF5 octahedra, corners with two equivalent Fe(5)OF5 octahedra, and edges with two equivalent Fe(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 42-57°. In the eighth Fe site, Fe(8) is bonded to one O(1), one O(6), one F(4), one F(6), one F(7), and one F(9) atom to form FeO2F4 octahedra that share corners with two equivalent Fe(1)O3F3 octahedra, corners with two equivalent Fe(2)O3F3 octahedra, corners with two equivalent Fe(6)O3F3 octahedra, corners with two equivalent Fe(7)O3F3 octahedra, and edges with two equivalent Fe(5)OF5 octahedra. The corner-sharing octahedral tilt angles range from 42-50°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(7), and one Fe(8) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(4), 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(4), and one Fe(6) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(6) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(1), one Fe(5), and one Fe(7) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(6), and one Fe(8) atom. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Fe(2), one Fe(5), and one Fe(6) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(7) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Fe(5), one Fe(7), and one Fe(8) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(5), and one Fe(8) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(5), and one Fe(8) atom. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(4), and one Fe(7) atom. In the ninth F site, F(9) is bonded in a distorted T-shaped geometry to one Fe(5), one Fe(6), and one Fe(8) atom. In the tenth F site, F(10) is bonded in a distorted T-shaped geometry to one Fe(3), one Fe(4), and one Fe(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe4O3F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.698
_cell_length_b   10.170
_cell_length_c   5.703
_cell_angle_alpha   76.542
_cell_angle_beta   62.905
_cell_angle_gamma   94.141
_symmetry_Int_Tables_number   1
_cell_volume   280.008
_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  0.645  0.245  0.857  1.0
  Fe  Fe1  1  0.883  0.747  0.622  1.0
  Fe  Fe2  1  0.236  0.505  0.752  1.0
  Fe  Fe3  1  0.760  0.500  0.238  1.0
  Fe  Fe4  1  0.502  0.017  0.462  1.0
  Fe  Fe5  1  0.373  0.742  0.145  1.0
  Fe  Fe6  1  0.106  0.244  0.410  1.0
  Fe  Fe7  1  0.996  0.993  0.022  1.0
  O  O8  1  0.918  0.144  0.799  1.0
  O  O9  1  0.823  0.349  0.479  1.0
  O  O10  1  0.687  0.656  0.001  1.0
  O  O11  1  0.155  0.651  0.541  1.0
  O  O12  1  0.426  0.162  0.247  1.0
  O  O13  1  0.064  0.844  0.249  1.0
  F  F14  1  0.848  0.395  0.951  1.0
  F  F15  1  0.586  0.852  0.707  1.0
  F  F16  1  0.328  0.350  0.969  1.0
  F  F17  1  0.900  0.102  0.310  1.0
  F  F18  1  0.636  0.596  0.545  1.0
  F  F19  1  0.400  0.094  0.795  1.0
  F  F20  1  0.112  0.905  0.705  1.0
  F  F21  1  0.350  0.403  0.452  1.0
  F  F22  1  0.594  0.895  0.201  1.0
  F  F23  1  0.159  0.602  0.054  1.0
[/CIF]
.