The material described by Fe4O3F5 is Hydrophilite-derived structured and crystallizes in the triclinic P-1 space group. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one F(1), one F(4), and one F(5) atom to form a mixture of distorted edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedral tilt angles range from 44-56°. In the second Fe site, Fe(2) is bonded to one O(2), one O(3), one F(2), one F(3), one F(4), and one F(5) atom to form FeO2F4 octahedra that share corners with two equivalent Fe(3)O2F4 octahedra, corners with two equivalent Fe(5)O2F4 octahedra, corners with four equivalent Fe(4)O2F4 octahedra, and edges with two equivalent Fe(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 44-52°. In the third Fe site, Fe(3) is bonded to two equivalent O(1), two equivalent F(3), and two equivalent F(4) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(2)O2F4 octahedra, corners with four equivalent Fe(1)O3F3 octahedra, and edges with two equivalent Fe(5)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 44-48°. In the fourth Fe site, Fe(4) is bonded to one O(2), one O(3), two equivalent F(1), and two equivalent F(2) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(2)O2F4 octahedra, corners with four equivalent Fe(1)O3F3 octahedra, and edges with two equivalent Fe(4)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 44-56°. In the fifth Fe site, Fe(5) is bonded to two equivalent O(1), two equivalent F(3), and two equivalent F(5) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(2)O2F4 octahedra, corners with four equivalent Fe(1)O3F3 octahedra, and edges with two equivalent Fe(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(5) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(4) 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(4) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Fe(1) and two equivalent Fe(4) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(2) and two equivalent Fe(4) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(5) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(5) atom. is represented by the CIF card [CIF]
data_Fe4O3F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.815
_cell_length_b   6.169
_cell_length_c   10.093
_cell_angle_alpha   107.784
_cell_angle_beta   91.103
_cell_angle_gamma   89.806
_symmetry_Int_Tables_number   1
_cell_volume   285.424
_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  0.427  0.626  0.755  1.0
  Fe  Fe1  1  0.534  0.887  0.271  1.0
  Fe  Fe2  1  0.573  0.374  0.245  1.0
  Fe  Fe3  1  0.466  0.113  0.729  1.0
  Fe  Fe4  1  0.000  0.500  0.000  1.0
  Fe  Fe5  1  0.999  0.734  0.500  1.0
  Fe  Fe6  1  0.000  0.000  0.000  1.0
  Fe  Fe7  1  0.001  0.266  0.500  1.0
  O  O8  1  0.822  0.309  0.092  1.0
  O  O9  1  0.714  0.176  0.350  1.0
  O  O10  1  0.706  0.676  0.352  1.0
  O  O11  1  0.286  0.824  0.650  1.0
  O  O12  1  0.294  0.324  0.648  1.0
  O  O13  1  0.178  0.691  0.908  1.0
  F  F14  1  0.786  0.554  0.610  1.0
  F  F15  1  0.798  0.050  0.601  1.0
  F  F16  1  0.785  0.786  0.101  1.0
  F  F17  1  0.686  0.416  0.843  1.0
  F  F18  1  0.670  0.923  0.840  1.0
  F  F19  1  0.330  0.077  0.160  1.0
  F  F20  1  0.314  0.584  0.157  1.0
  F  F21  1  0.202  0.950  0.399  1.0
  F  F22  1  0.215  0.214  0.899  1.0
  F  F23  1  0.214  0.446  0.390  1.0
[/CIF]
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The material described by Fe4O3F5 is Hydrophilite-derived structured and crystallizes in the triclinic P-1 space group. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one F(1), one F(4), and one F(5) atom to form a mixture of distorted edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedral tilt angles range from 44-56°. In the second Fe site, Fe(2) is bonded to one O(2), one O(3), one F(2), one F(3), one F(4), and one F(5) atom to form FeO2F4 octahedra that share corners with two equivalent Fe(3)O2F4 octahedra, corners with two equivalent Fe(5)O2F4 octahedra, corners with four equivalent Fe(4)O2F4 octahedra, and edges with two equivalent Fe(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 44-52°. In the third Fe site, Fe(3) is bonded to two equivalent O(1), two equivalent F(3), and two equivalent F(4) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(2)O2F4 octahedra, corners with four equivalent Fe(1)O3F3 octahedra, and edges with two equivalent Fe(5)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 44-48°. In the fourth Fe site, Fe(4) is bonded to one O(2), one O(3), two equivalent F(1), and two equivalent F(2) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(2)O2F4 octahedra, corners with four equivalent Fe(1)O3F3 octahedra, and edges with two equivalent Fe(4)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 44-56°. In the fifth Fe site, Fe(5) is bonded to two equivalent O(1), two equivalent F(3), and two equivalent F(5) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(2)O2F4 octahedra, corners with four equivalent Fe(1)O3F3 octahedra, and edges with two equivalent Fe(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(5) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(4) 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(4) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Fe(1) and two equivalent Fe(4) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(2) and two equivalent Fe(4) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(5) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(5) atom. is represented by the CIF card [CIF]
data_Fe4O3F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.815
_cell_length_b   6.169
_cell_length_c   10.093
_cell_angle_alpha   107.784
_cell_angle_beta   91.103
_cell_angle_gamma   89.806
_symmetry_Int_Tables_number   1
_cell_volume   285.424
_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  0.427  0.626  0.755  1.0
  Fe  Fe1  1  0.534  0.887  0.271  1.0
  Fe  Fe2  1  0.573  0.374  0.245  1.0
  Fe  Fe3  1  0.466  0.113  0.729  1.0
  Fe  Fe4  1  0.000  0.500  0.000  1.0
  Fe  Fe5  1  0.999  0.734  0.500  1.0
  Fe  Fe6  1  0.000  0.000  0.000  1.0
  Fe  Fe7  1  0.001  0.266  0.500  1.0
  O  O8  1  0.822  0.309  0.092  1.0
  O  O9  1  0.714  0.176  0.350  1.0
  O  O10  1  0.706  0.676  0.352  1.0
  O  O11  1  0.286  0.824  0.650  1.0
  O  O12  1  0.294  0.324  0.648  1.0
  O  O13  1  0.178  0.691  0.908  1.0
  F  F14  1  0.786  0.554  0.610  1.0
  F  F15  1  0.798  0.050  0.601  1.0
  F  F16  1  0.785  0.786  0.101  1.0
  F  F17  1  0.686  0.416  0.843  1.0
  F  F18  1  0.670  0.923  0.840  1.0
  F  F19  1  0.330  0.077  0.160  1.0
  F  F20  1  0.314  0.584  0.157  1.0
  F  F21  1  0.202  0.950  0.399  1.0
  F  F22  1  0.215  0.214  0.899  1.0
  F  F23  1  0.214  0.446  0.390  1.0
[/CIF]
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