The crystal structure described by Fe4O5F3 is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), two equivalent O(4), one F(1), and two equivalent F(2) atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-53°. In the second Fe site, Fe(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with four equivalent Fe(1)O3F3 octahedra, corners with four equivalent Fe(4)O4F2 octahedra, and edges with two equivalent Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. In the third Fe site, Fe(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(2) atoms to form FeO4F2 octahedra that share corners with four equivalent Fe(1)O3F3 octahedra, corners with four equivalent Fe(4)O4F2 octahedra, and edges with two equivalent Fe(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-52°. In the fourth Fe site, Fe(4) is bonded to one O(2), one O(3), two equivalent O(4), and two equivalent F(2) atoms to form FeO4F2 octahedra that share corners with four equivalent Fe(2)O4F2 octahedra, corners with four equivalent Fe(3)O4F2 octahedra, and edges with two equivalent Fe(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. There are four 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(3) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Fe(3) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Fe(2) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(4) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(1) and two equivalent Fe(2) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(3), and one Fe(4) atom. is represented by the CIF card [CIF]
data_Fe4O5F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.616
_cell_length_b   5.616
_cell_length_c   9.401
_cell_angle_alpha   88.496
_cell_angle_beta   88.496
_cell_angle_gamma   66.102
_symmetry_Int_Tables_number   1
_cell_volume   270.950
_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  0.967  0.967  0.745  1.0
  Fe  Fe1  1  0.033  0.033  0.255  1.0
  Fe  Fe2  1  0.000  0.500  0.500  1.0
  Fe  Fe3  1  0.500  0.000  0.500  1.0
  Fe  Fe4  1  0.000  0.500  0.000  1.0
  Fe  Fe5  1  0.500  0.000  0.000  1.0
  Fe  Fe6  1  0.514  0.514  0.269  1.0
  Fe  Fe7  1  0.486  0.486  0.731  1.0
  O  O8  1  0.162  0.162  0.093  1.0
  O  O9  1  0.342  0.342  0.899  1.0
  O  O10  1  0.347  0.347  0.406  1.0
  O  O11  1  0.142  0.643  0.647  1.0
  O  O12  1  0.643  0.142  0.647  1.0
  O  O13  1  0.357  0.858  0.353  1.0
  O  O14  1  0.858  0.357  0.353  1.0
  O  O15  1  0.653  0.653  0.594  1.0
  O  O16  1  0.658  0.658  0.101  1.0
  O  O17  1  0.838  0.838  0.907  1.0
  F  F18  1  0.143  0.143  0.606  1.0
  F  F19  1  0.665  0.162  0.157  1.0
  F  F20  1  0.162  0.665  0.157  1.0
  F  F21  1  0.335  0.838  0.843  1.0
  F  F22  1  0.838  0.335  0.843  1.0
  F  F23  1  0.857  0.857  0.394  1.0
[/CIF]
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The crystal structure described by Fe4O5F3 is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), two equivalent O(4), one F(1), and two equivalent F(2) atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-53°. In the second Fe site, Fe(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with four equivalent Fe(1)O3F3 octahedra, corners with four equivalent Fe(4)O4F2 octahedra, and edges with two equivalent Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. In the third Fe site, Fe(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(2) atoms to form FeO4F2 octahedra that share corners with four equivalent Fe(1)O3F3 octahedra, corners with four equivalent Fe(4)O4F2 octahedra, and edges with two equivalent Fe(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-52°. In the fourth Fe site, Fe(4) is bonded to one O(2), one O(3), two equivalent O(4), and two equivalent F(2) atoms to form FeO4F2 octahedra that share corners with four equivalent Fe(2)O4F2 octahedra, corners with four equivalent Fe(3)O4F2 octahedra, and edges with two equivalent Fe(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. There are four 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(3) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Fe(3) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Fe(2) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(4) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(1) and two equivalent Fe(2) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(3), and one Fe(4) atom. is represented by the CIF card [CIF]
data_Fe4O5F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.616
_cell_length_b   5.616
_cell_length_c   9.401
_cell_angle_alpha   88.496
_cell_angle_beta   88.496
_cell_angle_gamma   66.102
_symmetry_Int_Tables_number   1
_cell_volume   270.950
_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  0.967  0.967  0.745  1.0
  Fe  Fe1  1  0.033  0.033  0.255  1.0
  Fe  Fe2  1  0.000  0.500  0.500  1.0
  Fe  Fe3  1  0.500  0.000  0.500  1.0
  Fe  Fe4  1  0.000  0.500  0.000  1.0
  Fe  Fe5  1  0.500  0.000  0.000  1.0
  Fe  Fe6  1  0.514  0.514  0.269  1.0
  Fe  Fe7  1  0.486  0.486  0.731  1.0
  O  O8  1  0.162  0.162  0.093  1.0
  O  O9  1  0.342  0.342  0.899  1.0
  O  O10  1  0.347  0.347  0.406  1.0
  O  O11  1  0.142  0.643  0.647  1.0
  O  O12  1  0.643  0.142  0.647  1.0
  O  O13  1  0.357  0.858  0.353  1.0
  O  O14  1  0.858  0.357  0.353  1.0
  O  O15  1  0.653  0.653  0.594  1.0
  O  O16  1  0.658  0.658  0.101  1.0
  O  O17  1  0.838  0.838  0.907  1.0
  F  F18  1  0.143  0.143  0.606  1.0
  F  F19  1  0.665  0.162  0.157  1.0
  F  F20  1  0.162  0.665  0.157  1.0
  F  F21  1  0.335  0.838  0.843  1.0
  F  F22  1  0.838  0.335  0.843  1.0
  F  F23  1  0.857  0.857  0.394  1.0
[/CIF]
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