The structure described by Fe5(OF2)4 crystallizes in the orthorhombic Cmmm space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(3)O2F4 octahedra, corners with four equivalent Fe(2)O4F2 octahedra, and  an edgeedge with one Fe(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 41-58°. In the second Fe site, Fe(2) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form a mixture of corner and edge-sharing FeO4F2 octahedra. The corner-sharing octahedral tilt angles range from 41-49°. In the third Fe site, Fe(3) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(3) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(1)O2F4 octahedra,  an edgeedge with one Fe(3)O2F4 octahedra, and  an edgeedge with one Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 42-58°. O(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(2) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Fe(1) and one Fe(3) atom. In the third F site, F(3) is bonded in a water-like geometry to two equivalent Fe(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe5(OF2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.676
_cell_length_b   4.676
_cell_length_c   8.937
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   93.687
_symmetry_Int_Tables_number   1
_cell_volume   195.047
_cell_formula_units_Z   1
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  0.681  1.0
  Fe  Fe1  1  0.000  0.000  0.319  1.0
  Fe  Fe2  1  0.500  0.500  0.500  1.0
  Fe  Fe3  1  0.500  0.500  0.173  1.0
  Fe  Fe4  1  0.500  0.500  0.827  1.0
  O  O5  1  0.303  0.303  0.346  1.0
  O  O6  1  0.303  0.303  0.654  1.0
  O  O7  1  0.697  0.697  0.346  1.0
  O  O8  1  0.697  0.697  0.654  1.0
  F  F9  1  0.208  0.792  0.500  1.0
  F  F10  1  0.209  0.791  0.825  1.0
  F  F11  1  0.209  0.791  0.175  1.0
  F  F12  1  0.306  0.306  0.000  1.0
  F  F13  1  0.694  0.694  0.000  1.0
  F  F14  1  0.791  0.209  0.175  1.0
  F  F15  1  0.791  0.209  0.825  1.0
  F  F16  1  0.792  0.208  0.500  1.0
[/CIF]
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The structure described by Fe5(OF2)4 crystallizes in the orthorhombic Cmmm space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(3)O2F4 octahedra, corners with four equivalent Fe(2)O4F2 octahedra, and  an edgeedge with one Fe(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 41-58°. In the second Fe site, Fe(2) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form a mixture of corner and edge-sharing FeO4F2 octahedra. The corner-sharing octahedral tilt angles range from 41-49°. In the third Fe site, Fe(3) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(3) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(1)O2F4 octahedra,  an edgeedge with one Fe(3)O2F4 octahedra, and  an edgeedge with one Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 42-58°. O(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(2) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Fe(1) and one Fe(3) atom. In the third F site, F(3) is bonded in a water-like geometry to two equivalent Fe(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe5(OF2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.676
_cell_length_b   4.676
_cell_length_c   8.937
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   93.687
_symmetry_Int_Tables_number   1
_cell_volume   195.047
_cell_formula_units_Z   1
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  0.681  1.0
  Fe  Fe1  1  0.000  0.000  0.319  1.0
  Fe  Fe2  1  0.500  0.500  0.500  1.0
  Fe  Fe3  1  0.500  0.500  0.173  1.0
  Fe  Fe4  1  0.500  0.500  0.827  1.0
  O  O5  1  0.303  0.303  0.346  1.0
  O  O6  1  0.303  0.303  0.654  1.0
  O  O7  1  0.697  0.697  0.346  1.0
  O  O8  1  0.697  0.697  0.654  1.0
  F  F9  1  0.208  0.792  0.500  1.0
  F  F10  1  0.209  0.791  0.825  1.0
  F  F11  1  0.209  0.791  0.175  1.0
  F  F12  1  0.306  0.306  0.000  1.0
  F  F13  1  0.694  0.694  0.000  1.0
  F  F14  1  0.791  0.209  0.175  1.0
  F  F15  1  0.791  0.209  0.825  1.0
  F  F16  1  0.792  0.208  0.500  1.0
[/CIF]
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