The material structure described by Fe2O2F5 crystallizes in the orthorhombic Imma 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(1) atoms to form corner-sharing FeO2F4 octahedra. The corner-sharing octahedral tilt angles are 42°. In the second Fe site, Fe(2) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form FeF6 octahedra that share corners with two equivalent Fe(2)F6 octahedra and corners with four equivalent Fe(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 36-42°. O(1) is bonded in a bent 120 degrees geometry to one Fe(1) and one O(1) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one Fe(2) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to two equivalent Fe(2) atoms. is represented by the CIF card [CIF]
data_Fe2O2F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.406
_cell_length_b   7.406
_cell_length_c   7.406
_cell_angle_alpha   135.503
_cell_angle_beta   117.775
_cell_angle_gamma   79.671
_symmetry_Int_Tables_number   1
_cell_volume   244.089
_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  0.500  0.500  0.000  1.0
  Fe  Fe1  1  0.000  0.000  0.000  1.0
  Fe  Fe2  1  0.500  0.500  0.500  1.0
  Fe  Fe3  1  0.000  0.500  0.000  1.0
  O  O4  1  0.535  0.950  0.415  1.0
  O  O5  1  0.465  0.050  0.585  1.0
  O  O6  1  0.035  0.620  0.585  1.0
  O  O7  1  0.965  0.380  0.415  1.0
  F  F8  1  0.445  0.602  0.794  1.0
  F  F9  1  0.192  0.398  0.843  1.0
  F  F10  1  0.945  0.151  0.843  1.0
  F  F11  1  0.692  0.849  0.794  1.0
  F  F12  1  0.555  0.398  0.206  1.0
  F  F13  1  0.808  0.602  0.157  1.0
  F  F14  1  0.055  0.849  0.157  1.0
  F  F15  1  0.308  0.151  0.206  1.0
  F  F16  1  0.750  0.389  0.639  1.0
  F  F17  1  0.250  0.611  0.361  1.0
[/CIF]
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The material structure described by Fe2O2F5 crystallizes in the orthorhombic Imma 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(1) atoms to form corner-sharing FeO2F4 octahedra. The corner-sharing octahedral tilt angles are 42°. In the second Fe site, Fe(2) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form FeF6 octahedra that share corners with two equivalent Fe(2)F6 octahedra and corners with four equivalent Fe(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 36-42°. O(1) is bonded in a bent 120 degrees geometry to one Fe(1) and one O(1) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one Fe(2) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to two equivalent Fe(2) atoms. is represented by the CIF card [CIF]
data_Fe2O2F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.406
_cell_length_b   7.406
_cell_length_c   7.406
_cell_angle_alpha   135.503
_cell_angle_beta   117.775
_cell_angle_gamma   79.671
_symmetry_Int_Tables_number   1
_cell_volume   244.089
_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  0.500  0.500  0.000  1.0
  Fe  Fe1  1  0.000  0.000  0.000  1.0
  Fe  Fe2  1  0.500  0.500  0.500  1.0
  Fe  Fe3  1  0.000  0.500  0.000  1.0
  O  O4  1  0.535  0.950  0.415  1.0
  O  O5  1  0.465  0.050  0.585  1.0
  O  O6  1  0.035  0.620  0.585  1.0
  O  O7  1  0.965  0.380  0.415  1.0
  F  F8  1  0.445  0.602  0.794  1.0
  F  F9  1  0.192  0.398  0.843  1.0
  F  F10  1  0.945  0.151  0.843  1.0
  F  F11  1  0.692  0.849  0.794  1.0
  F  F12  1  0.555  0.398  0.206  1.0
  F  F13  1  0.808  0.602  0.157  1.0
  F  F14  1  0.055  0.849  0.157  1.0
  F  F15  1  0.308  0.151  0.206  1.0
  F  F16  1  0.750  0.389  0.639  1.0
  F  F17  1  0.250  0.611  0.361  1.0
[/CIF]
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