The crystal structure described by Fe4O5F3 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), two equivalent O(2), one F(1), and two equivalent F(2) atoms to form FeO3F3 octahedra that share corners with four equivalent Fe(3)O4F2 octahedra, corners with four equivalent Fe(2)O5F octahedra, and edges with two equivalent Fe(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. In the second Fe site, Fe(2) is bonded to one O(1), four equivalent O(2), and one F(1) atom to form FeO5F octahedra that share corners with eight equivalent Fe(1)O3F3 octahedra and edges with two equivalent Fe(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. In the third Fe site, Fe(3) is bonded to four equivalent O(2) and two equivalent F(2) atoms to form FeO4F2 octahedra that share corners with eight equivalent Fe(1)O3F3 octahedra and edges with two equivalent Fe(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 46-51°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(2) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Fe(2) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_Fe4O5F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.766
_cell_length_b   4.766
_cell_length_c   12.098
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   95.438
_symmetry_Int_Tables_number   1
_cell_volume   273.605
_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  0.991  0.009  0.128  1.0
  Fe  Fe1  1  0.991  0.009  0.372  1.0
  Fe  Fe2  1  0.009  0.991  0.628  1.0
  Fe  Fe3  1  0.009  0.991  0.872  1.0
  Fe  Fe4  1  0.532  0.468  0.250  1.0
  Fe  Fe5  1  0.468  0.532  0.750  1.0
  Fe  Fe6  1  0.500  0.500  0.000  1.0
  Fe  Fe7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.186  0.814  0.750  1.0
  O  O9  1  0.310  0.301  0.119  1.0
  O  O10  1  0.310  0.301  0.381  1.0
  O  O11  1  0.301  0.310  0.619  1.0
  O  O12  1  0.301  0.310  0.881  1.0
  O  O13  1  0.699  0.690  0.119  1.0
  O  O14  1  0.699  0.690  0.381  1.0
  O  O15  1  0.690  0.699  0.619  1.0
  O  O16  1  0.690  0.699  0.881  1.0
  O  O17  1  0.814  0.186  0.250  1.0
  F  F18  1  0.196  0.804  0.250  1.0
  F  F19  1  0.191  0.809  0.498  1.0
  F  F20  1  0.191  0.809  0.002  1.0
  F  F21  1  0.809  0.191  0.502  1.0
  F  F22  1  0.804  0.196  0.750  1.0
  F  F23  1  0.809  0.191  0.998  1.0
[/CIF]
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The crystal structure described by Fe4O5F3 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), two equivalent O(2), one F(1), and two equivalent F(2) atoms to form FeO3F3 octahedra that share corners with four equivalent Fe(3)O4F2 octahedra, corners with four equivalent Fe(2)O5F octahedra, and edges with two equivalent Fe(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. In the second Fe site, Fe(2) is bonded to one O(1), four equivalent O(2), and one F(1) atom to form FeO5F octahedra that share corners with eight equivalent Fe(1)O3F3 octahedra and edges with two equivalent Fe(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. In the third Fe site, Fe(3) is bonded to four equivalent O(2) and two equivalent F(2) atoms to form FeO4F2 octahedra that share corners with eight equivalent Fe(1)O3F3 octahedra and edges with two equivalent Fe(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 46-51°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(2) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Fe(2) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_Fe4O5F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.766
_cell_length_b   4.766
_cell_length_c   12.098
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   95.438
_symmetry_Int_Tables_number   1
_cell_volume   273.605
_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  0.991  0.009  0.128  1.0
  Fe  Fe1  1  0.991  0.009  0.372  1.0
  Fe  Fe2  1  0.009  0.991  0.628  1.0
  Fe  Fe3  1  0.009  0.991  0.872  1.0
  Fe  Fe4  1  0.532  0.468  0.250  1.0
  Fe  Fe5  1  0.468  0.532  0.750  1.0
  Fe  Fe6  1  0.500  0.500  0.000  1.0
  Fe  Fe7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.186  0.814  0.750  1.0
  O  O9  1  0.310  0.301  0.119  1.0
  O  O10  1  0.310  0.301  0.381  1.0
  O  O11  1  0.301  0.310  0.619  1.0
  O  O12  1  0.301  0.310  0.881  1.0
  O  O13  1  0.699  0.690  0.119  1.0
  O  O14  1  0.699  0.690  0.381  1.0
  O  O15  1  0.690  0.699  0.619  1.0
  O  O16  1  0.690  0.699  0.881  1.0
  O  O17  1  0.814  0.186  0.250  1.0
  F  F18  1  0.196  0.804  0.250  1.0
  F  F19  1  0.191  0.809  0.498  1.0
  F  F20  1  0.191  0.809  0.002  1.0
  F  F21  1  0.809  0.191  0.502  1.0
  F  F22  1  0.804  0.196  0.750  1.0
  F  F23  1  0.809  0.191  0.998  1.0
[/CIF]
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