The compound described by Fe4O7F is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmcm space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(4), two equivalent O(3), and one F(1) atom to form FeO5F octahedra that share corners with four equivalent Fe(3)O5F octahedra, corners with four equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 48-53°. In the second Fe site, Fe(2) is bonded to one O(2), one O(4), and four equivalent O(3) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. In the third Fe site, Fe(3) is bonded to one O(1), four equivalent O(3), and one F(1) atom to form FeO5F octahedra that share corners with eight equivalent Fe(1)O5F octahedra and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted 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) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(2) and two equivalent Fe(1) atoms. F(1) is bonded in a distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_Fe4O7F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.330
_cell_length_b   7.330
_cell_length_c   6.442
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   131.541
_symmetry_Int_Tables_number   1
_cell_volume   259.036
_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  0.363  0.123  0.750  1.0
  Fe  Fe1  1  0.877  0.637  0.750  1.0
  Fe  Fe2  1  0.625  0.375  0.250  1.0
  Fe  Fe3  1  0.120  0.880  0.250  1.0
  Fe  Fe4  1  0.880  0.120  0.750  1.0
  Fe  Fe5  1  0.375  0.625  0.750  1.0
  Fe  Fe6  1  0.123  0.363  0.250  1.0
  Fe  Fe7  1  0.637  0.877  0.250  1.0
  O  O8  1  0.027  0.973  0.750  1.0
  O  O9  1  0.532  0.468  0.750  1.0
  O  O10  1  0.379  0.127  0.443  1.0
  O  O11  1  0.873  0.621  0.443  1.0
  O  O12  1  0.379  0.127  0.057  1.0
  O  O13  1  0.127  0.379  0.557  1.0
  O  O14  1  0.621  0.873  0.557  1.0
  O  O15  1  0.873  0.621  0.057  1.0
  O  O16  1  0.218  0.782  0.750  1.0
  O  O17  1  0.973  0.027  0.250  1.0
  O  O18  1  0.468  0.532  0.250  1.0
  O  O19  1  0.782  0.218  0.250  1.0
  O  O20  1  0.127  0.379  0.943  1.0
  O  O21  1  0.621  0.873  0.943  1.0
  F  F22  1  0.723  0.277  0.750  1.0
  F  F23  1  0.277  0.723  0.250  1.0
[/CIF]
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The compound described by Fe4O7F is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmcm space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(4), two equivalent O(3), and one F(1) atom to form FeO5F octahedra that share corners with four equivalent Fe(3)O5F octahedra, corners with four equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 48-53°. In the second Fe site, Fe(2) is bonded to one O(2), one O(4), and four equivalent O(3) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. In the third Fe site, Fe(3) is bonded to one O(1), four equivalent O(3), and one F(1) atom to form FeO5F octahedra that share corners with eight equivalent Fe(1)O5F octahedra and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted 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) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(2) and two equivalent Fe(1) atoms. F(1) is bonded in a distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_Fe4O7F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.330
_cell_length_b   7.330
_cell_length_c   6.442
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   131.541
_symmetry_Int_Tables_number   1
_cell_volume   259.036
_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  0.363  0.123  0.750  1.0
  Fe  Fe1  1  0.877  0.637  0.750  1.0
  Fe  Fe2  1  0.625  0.375  0.250  1.0
  Fe  Fe3  1  0.120  0.880  0.250  1.0
  Fe  Fe4  1  0.880  0.120  0.750  1.0
  Fe  Fe5  1  0.375  0.625  0.750  1.0
  Fe  Fe6  1  0.123  0.363  0.250  1.0
  Fe  Fe7  1  0.637  0.877  0.250  1.0
  O  O8  1  0.027  0.973  0.750  1.0
  O  O9  1  0.532  0.468  0.750  1.0
  O  O10  1  0.379  0.127  0.443  1.0
  O  O11  1  0.873  0.621  0.443  1.0
  O  O12  1  0.379  0.127  0.057  1.0
  O  O13  1  0.127  0.379  0.557  1.0
  O  O14  1  0.621  0.873  0.557  1.0
  O  O15  1  0.873  0.621  0.057  1.0
  O  O16  1  0.218  0.782  0.750  1.0
  O  O17  1  0.973  0.027  0.250  1.0
  O  O18  1  0.468  0.532  0.250  1.0
  O  O19  1  0.782  0.218  0.250  1.0
  O  O20  1  0.127  0.379  0.943  1.0
  O  O21  1  0.621  0.873  0.943  1.0
  F  F22  1  0.723  0.277  0.750  1.0
  F  F23  1  0.277  0.723  0.250  1.0
[/CIF]
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