The material described by Fe3(OF4)2 crystallizes in the monoclinic C2/m space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1) and four equivalent F(3) atoms to form corner-sharing FeO2F4 octahedra. The corner-sharing octahedral tilt angles are 34°. In the second Fe site, Fe(2) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form FeF6 octahedra that share corners with two equivalent Fe(1)O2F4 octahedra and corners with four equivalent Fe(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 22-34°. O(1) is bonded in a single-bond geometry to one Fe(1) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to two equivalent Fe(2) atoms. In the second F site, F(2) is bonded in a bent 150 degrees geometry to two equivalent Fe(2) atoms. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Fe(1) and one Fe(2) atom. is represented by the CIF card [CIF]
data_Fe3(OF4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.366
_cell_length_b   5.366
_cell_length_c   7.464
_cell_angle_alpha   69.954
_cell_angle_beta   69.954
_cell_angle_gamma   88.573
_symmetry_Int_Tables_number   1
_cell_volume   188.610
_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  0.500  0.500  0.000  1.0
  Fe  Fe1  1  0.000  0.500  0.500  1.0
  Fe  Fe2  1  0.500  0.000  0.500  1.0
  O  O3  1  0.265  0.265  0.960  1.0
  O  O4  1  0.735  0.735  0.040  1.0
  F  F5  1  0.701  0.299  0.500  1.0
  F  F6  1  0.299  0.701  0.500  1.0
  F  F7  1  0.173  0.173  0.566  1.0
  F  F8  1  0.827  0.827  0.434  1.0
  F  F9  1  0.813  0.435  0.791  1.0
  F  F10  1  0.435  0.813  0.791  1.0
  F  F11  1  0.187  0.565  0.209  1.0
  F  F12  1  0.565  0.187  0.209  1.0
[/CIF]
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The material described by Fe3(OF4)2 crystallizes in the monoclinic C2/m space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1) and four equivalent F(3) atoms to form corner-sharing FeO2F4 octahedra. The corner-sharing octahedral tilt angles are 34°. In the second Fe site, Fe(2) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form FeF6 octahedra that share corners with two equivalent Fe(1)O2F4 octahedra and corners with four equivalent Fe(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 22-34°. O(1) is bonded in a single-bond geometry to one Fe(1) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to two equivalent Fe(2) atoms. In the second F site, F(2) is bonded in a bent 150 degrees geometry to two equivalent Fe(2) atoms. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Fe(1) and one Fe(2) atom. is represented by the CIF card [CIF]
data_Fe3(OF4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.366
_cell_length_b   5.366
_cell_length_c   7.464
_cell_angle_alpha   69.954
_cell_angle_beta   69.954
_cell_angle_gamma   88.573
_symmetry_Int_Tables_number   1
_cell_volume   188.610
_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  0.500  0.500  0.000  1.0
  Fe  Fe1  1  0.000  0.500  0.500  1.0
  Fe  Fe2  1  0.500  0.000  0.500  1.0
  O  O3  1  0.265  0.265  0.960  1.0
  O  O4  1  0.735  0.735  0.040  1.0
  F  F5  1  0.701  0.299  0.500  1.0
  F  F6  1  0.299  0.701  0.500  1.0
  F  F7  1  0.173  0.173  0.566  1.0
  F  F8  1  0.827  0.827  0.434  1.0
  F  F9  1  0.813  0.435  0.791  1.0
  F  F10  1  0.435  0.813  0.791  1.0
  F  F11  1  0.187  0.565  0.209  1.0
  F  F12  1  0.565  0.187  0.209  1.0
[/CIF]
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