The compound described by Fe3(OF)2 crystallizes in the orthorhombic Pbcm space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1) and two equivalent F(1) atoms to form distorted FeO2F2 trigonal pyramids that share corners with two equivalent Fe(3)O2F4 octahedra, corners with six equivalent Fe(2)O4F2 octahedra, and corners with two equivalent Fe(1)O2F2 trigonal pyramids. The corner-sharing octahedral tilt angles range from 45-77°. In the second Fe site, Fe(2) is bonded to four equivalent O(1), one F(1), and one F(2) atom to form distorted FeO4F2 octahedra that share corners with six equivalent Fe(1)O2F2 trigonal pyramids, edges with two equivalent Fe(2)O4F2 octahedra, and edges with four equivalent Fe(3)O2F4 octahedra. In the third Fe site, Fe(3) is bonded to two equivalent O(1) and four equivalent F(2) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(3)O2F4 octahedra, corners with two equivalent Fe(1)O2F2 trigonal pyramids, edges with four equivalent Fe(3)O2F4 octahedra, and edges with four equivalent Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles are 5°. O(1) is bonded to one Fe(1), one Fe(3), and two equivalent Fe(2) atoms to form OFe4 tetrahedra that share corners with two equivalent F(2)Fe5 square pyramids, corners with six equivalent O(1)Fe4 tetrahedra, edges with two equivalent F(2)Fe5 square pyramids, and  an edgeedge with one O(1)Fe4 tetrahedra. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Fe(2) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded to one Fe(2) and four equivalent Fe(3) atoms to form FFe5 square pyramids that share corners with four equivalent F(2)Fe5 square pyramids, corners with four equivalent O(1)Fe4 tetrahedra, edges with four equivalent F(2)Fe5 square pyramids, and edges with four equivalent O(1)Fe4 tetrahedra. is represented by the CIF file [CIF]
data_Fe3(OF)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.056
_cell_length_b   6.450
_cell_length_c   8.541
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   168.349
_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
  F  F0  1  0.500  0.250  0.014  1.0
  F  F1  1  0.500  0.250  0.489  1.0
  F  F2  1  0.500  0.750  0.511  1.0
  F  F3  1  0.500  0.750  0.986  1.0
  Fe  Fe4  1  0.000  0.250  0.192  1.0
  Fe  Fe5  1  0.500  0.750  0.226  1.0
  Fe  Fe6  1  0.000  0.000  0.500  1.0
  Fe  Fe7  1  0.000  0.500  0.500  1.0
  Fe  Fe8  1  0.500  0.250  0.774  1.0
  Fe  Fe9  1  0.000  0.750  0.808  1.0
  O  O10  1  0.000  0.533  0.268  1.0
  O  O11  1  1.000  0.967  0.268  1.0
  O  O12  1  1.000  0.033  0.732  1.0
  O  O13  1  0.000  0.467  0.732  1.0
[/CIF]
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The compound described by Fe3(OF)2 crystallizes in the orthorhombic Pbcm space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1) and two equivalent F(1) atoms to form distorted FeO2F2 trigonal pyramids that share corners with two equivalent Fe(3)O2F4 octahedra, corners with six equivalent Fe(2)O4F2 octahedra, and corners with two equivalent Fe(1)O2F2 trigonal pyramids. The corner-sharing octahedral tilt angles range from 45-77°. In the second Fe site, Fe(2) is bonded to four equivalent O(1), one F(1), and one F(2) atom to form distorted FeO4F2 octahedra that share corners with six equivalent Fe(1)O2F2 trigonal pyramids, edges with two equivalent Fe(2)O4F2 octahedra, and edges with four equivalent Fe(3)O2F4 octahedra. In the third Fe site, Fe(3) is bonded to two equivalent O(1) and four equivalent F(2) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(3)O2F4 octahedra, corners with two equivalent Fe(1)O2F2 trigonal pyramids, edges with four equivalent Fe(3)O2F4 octahedra, and edges with four equivalent Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles are 5°. O(1) is bonded to one Fe(1), one Fe(3), and two equivalent Fe(2) atoms to form OFe4 tetrahedra that share corners with two equivalent F(2)Fe5 square pyramids, corners with six equivalent O(1)Fe4 tetrahedra, edges with two equivalent F(2)Fe5 square pyramids, and  an edgeedge with one O(1)Fe4 tetrahedra. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Fe(2) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded to one Fe(2) and four equivalent Fe(3) atoms to form FFe5 square pyramids that share corners with four equivalent F(2)Fe5 square pyramids, corners with four equivalent O(1)Fe4 tetrahedra, edges with four equivalent F(2)Fe5 square pyramids, and edges with four equivalent O(1)Fe4 tetrahedra. is represented by the CIF file [CIF]
data_Fe3(OF)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.056
_cell_length_b   6.450
_cell_length_c   8.541
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   168.349
_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
  F  F0  1  0.500  0.250  0.014  1.0
  F  F1  1  0.500  0.250  0.489  1.0
  F  F2  1  0.500  0.750  0.511  1.0
  F  F3  1  0.500  0.750  0.986  1.0
  Fe  Fe4  1  0.000  0.250  0.192  1.0
  Fe  Fe5  1  0.500  0.750  0.226  1.0
  Fe  Fe6  1  0.000  0.000  0.500  1.0
  Fe  Fe7  1  0.000  0.500  0.500  1.0
  Fe  Fe8  1  0.500  0.250  0.774  1.0
  Fe  Fe9  1  0.000  0.750  0.808  1.0
  O  O10  1  0.000  0.533  0.268  1.0
  O  O11  1  1.000  0.967  0.268  1.0
  O  O12  1  1.000  0.033  0.732  1.0
  O  O13  1  0.000  0.467  0.732  1.0
[/CIF]
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