The compound described by Fe2OF3 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one F(1), one F(2), one F(4), and one F(6) atom to form FeO2F4 octahedra that share corners with four equivalent Fe(3)OF5 octahedra, corners with four equivalent Fe(4)OF5 octahedra, and edges with two equivalent Fe(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 44-58°. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one F(1), one F(2), one F(3), and one F(5) atom to form FeO2F4 octahedra that share corners with four equivalent Fe(3)OF5 octahedra, corners with four equivalent Fe(4)OF5 octahedra, and edges with two equivalent Fe(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 42-54°. In the third Fe site, Fe(3) is bonded to one O(2), one F(1), one F(3), one F(4), one F(5), and one F(6) atom to form FeOF5 octahedra that share corners with four equivalent Fe(1)O2F4 octahedra, corners with four equivalent Fe(2)O2F4 octahedra, and edges with two equivalent Fe(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 44-57°. In the fourth Fe site, Fe(4) is bonded to one O(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form FeOF5 octahedra that share corners with four equivalent Fe(1)O2F4 octahedra, corners with four equivalent Fe(2)O2F4 octahedra, and edges with two equivalent Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 42-58°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(4) atom. 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 six inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(2), and one Fe(4) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom. is represented by the CIF card [CIF]
data_Fe2OF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.755
_cell_length_b   5.737
_cell_length_c   5.759
_cell_angle_alpha   105.817
_cell_angle_beta   67.098
_cell_angle_gamma   70.256
_symmetry_Int_Tables_number   1
_cell_volume   145.865
_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  0.752  0.500  0.748  1.0
  Fe  Fe1  1  0.242  0.502  0.256  1.0
  Fe  Fe2  1  0.956  0.040  0.004  1.0
  Fe  Fe3  1  0.537  0.966  0.497  1.0
  O  O4  1  0.841  0.676  0.482  1.0
  O  O5  1  0.665  0.319  0.017  1.0
  F  F6  1  0.267  0.718  0.015  1.0
  F  F7  1  0.239  0.278  0.483  1.0
  F  F8  1  0.233  0.807  0.574  1.0
  F  F9  1  0.767  0.803  0.036  1.0
  F  F10  1  0.234  0.193  0.959  1.0
  F  F11  1  0.767  0.198  0.429  1.0
[/CIF]
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The compound described by Fe2OF3 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one F(1), one F(2), one F(4), and one F(6) atom to form FeO2F4 octahedra that share corners with four equivalent Fe(3)OF5 octahedra, corners with four equivalent Fe(4)OF5 octahedra, and edges with two equivalent Fe(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 44-58°. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one F(1), one F(2), one F(3), and one F(5) atom to form FeO2F4 octahedra that share corners with four equivalent Fe(3)OF5 octahedra, corners with four equivalent Fe(4)OF5 octahedra, and edges with two equivalent Fe(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 42-54°. In the third Fe site, Fe(3) is bonded to one O(2), one F(1), one F(3), one F(4), one F(5), and one F(6) atom to form FeOF5 octahedra that share corners with four equivalent Fe(1)O2F4 octahedra, corners with four equivalent Fe(2)O2F4 octahedra, and edges with two equivalent Fe(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 44-57°. In the fourth Fe site, Fe(4) is bonded to one O(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form FeOF5 octahedra that share corners with four equivalent Fe(1)O2F4 octahedra, corners with four equivalent Fe(2)O2F4 octahedra, and edges with two equivalent Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 42-58°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(4) atom. 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 six inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(2), and one Fe(4) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom. is represented by the CIF card [CIF]
data_Fe2OF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.755
_cell_length_b   5.737
_cell_length_c   5.759
_cell_angle_alpha   105.817
_cell_angle_beta   67.098
_cell_angle_gamma   70.256
_symmetry_Int_Tables_number   1
_cell_volume   145.865
_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  0.752  0.500  0.748  1.0
  Fe  Fe1  1  0.242  0.502  0.256  1.0
  Fe  Fe2  1  0.956  0.040  0.004  1.0
  Fe  Fe3  1  0.537  0.966  0.497  1.0
  O  O4  1  0.841  0.676  0.482  1.0
  O  O5  1  0.665  0.319  0.017  1.0
  F  F6  1  0.267  0.718  0.015  1.0
  F  F7  1  0.239  0.278  0.483  1.0
  F  F8  1  0.233  0.807  0.574  1.0
  F  F9  1  0.767  0.803  0.036  1.0
  F  F10  1  0.234  0.193  0.959  1.0
  F  F11  1  0.767  0.198  0.429  1.0
[/CIF]
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