The material described by Fe4O3F5 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/m space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent F(3), and two equivalent F(4) atoms to form a mixture of edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedral tilt angles range from 47-48°. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent F(1), and two equivalent F(2) atoms to form a mixture of edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. In the third Fe site, Fe(3) is bonded in a 6-coordinate geometry to one O(1), two equivalent O(2), one F(1), and two equivalent F(4) atoms. In the fourth Fe site, Fe(4) is bonded to two equivalent O(2), one F(2), one F(3), and two equivalent F(4) atoms to form corner-sharing FeO2F4 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted water-like geometry to one Fe(3) and two equivalent Fe(2) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(4) and two equivalent Fe(2) atoms. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Fe(4) and two equivalent Fe(1) atoms. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe4O3F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.214
_cell_length_b   4.846
_cell_length_c   9.655
_cell_angle_alpha   88.015
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   290.553
_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  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.500  0.000  0.000  1.0
  Fe  Fe2  1  0.000  0.000  0.500  1.0
  Fe  Fe3  1  0.500  0.000  0.500  1.0
  Fe  Fe4  1  0.250  0.591  0.759  1.0
  Fe  Fe5  1  0.750  0.539  0.731  1.0
  Fe  Fe6  1  0.250  0.461  0.269  1.0
  Fe  Fe7  1  0.750  0.409  0.241  1.0
  O  O8  1  0.750  0.181  0.093  1.0
  O  O9  1  0.003  0.286  0.358  1.0
  O  O10  1  0.497  0.286  0.358  1.0
  O  O11  1  0.997  0.714  0.642  1.0
  O  O12  1  0.503  0.714  0.642  1.0
  O  O13  1  0.250  0.819  0.907  1.0
  F  F14  1  0.250  0.182  0.594  1.0
  F  F15  1  0.750  0.200  0.600  1.0
  F  F16  1  0.250  0.216  0.104  1.0
  F  F17  1  0.997  0.328  0.831  1.0
  F  F18  1  0.503  0.328  0.831  1.0
  F  F19  1  0.003  0.672  0.169  1.0
  F  F20  1  0.497  0.672  0.169  1.0
  F  F21  1  0.750  0.818  0.406  1.0
  F  F22  1  0.750  0.784  0.896  1.0
  F  F23  1  0.250  0.800  0.400  1.0
[/CIF]
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The material described by Fe4O3F5 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/m space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent F(3), and two equivalent F(4) atoms to form a mixture of edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedral tilt angles range from 47-48°. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent F(1), and two equivalent F(2) atoms to form a mixture of edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. In the third Fe site, Fe(3) is bonded in a 6-coordinate geometry to one O(1), two equivalent O(2), one F(1), and two equivalent F(4) atoms. In the fourth Fe site, Fe(4) is bonded to two equivalent O(2), one F(2), one F(3), and two equivalent F(4) atoms to form corner-sharing FeO2F4 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted water-like geometry to one Fe(3) and two equivalent Fe(2) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(4) and two equivalent Fe(2) atoms. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Fe(4) and two equivalent Fe(1) atoms. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe4O3F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.214
_cell_length_b   4.846
_cell_length_c   9.655
_cell_angle_alpha   88.015
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   290.553
_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  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.500  0.000  0.000  1.0
  Fe  Fe2  1  0.000  0.000  0.500  1.0
  Fe  Fe3  1  0.500  0.000  0.500  1.0
  Fe  Fe4  1  0.250  0.591  0.759  1.0
  Fe  Fe5  1  0.750  0.539  0.731  1.0
  Fe  Fe6  1  0.250  0.461  0.269  1.0
  Fe  Fe7  1  0.750  0.409  0.241  1.0
  O  O8  1  0.750  0.181  0.093  1.0
  O  O9  1  0.003  0.286  0.358  1.0
  O  O10  1  0.497  0.286  0.358  1.0
  O  O11  1  0.997  0.714  0.642  1.0
  O  O12  1  0.503  0.714  0.642  1.0
  O  O13  1  0.250  0.819  0.907  1.0
  F  F14  1  0.250  0.182  0.594  1.0
  F  F15  1  0.750  0.200  0.600  1.0
  F  F16  1  0.250  0.216  0.104  1.0
  F  F17  1  0.997  0.328  0.831  1.0
  F  F18  1  0.503  0.328  0.831  1.0
  F  F19  1  0.003  0.672  0.169  1.0
  F  F20  1  0.497  0.672  0.169  1.0
  F  F21  1  0.750  0.818  0.406  1.0
  F  F22  1  0.750  0.784  0.896  1.0
  F  F23  1  0.250  0.800  0.400  1.0
[/CIF]
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