The material described by Fe3OF7 crystallizes in the monoclinic Cc space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one F(1), one F(2), one F(3), one F(6), and one F(7) atom to form edge-sharing FeOF5 octahedra. In the second Fe site, Fe(2) is bonded to one O(1), one F(2), one F(3), one F(4), one F(5), and one F(7) atom to form edge-sharing FeOF5 octahedra. In the third Fe site, Fe(3) is bonded to one O(1), one F(1), one F(3), one F(4), one F(5), and one F(6) atom to form edge-sharing FeOF5 octahedra. O(1) is bonded in a distorted trigonal non-coplanar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. There are seven inequivalent F sites. In the first F site, F(1) is bonded in an L-shaped geometry to one Fe(1) and one Fe(3) atom. In the second F site, F(2) is bonded in an L-shaped geometry to one Fe(1) and one Fe(2) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the fourth F site, F(4) is bonded in a water-like geometry to one Fe(2) and one Fe(3) atom. In the fifth F site, F(5) is bonded in a water-like geometry to one Fe(2) and one Fe(3) atom. In the sixth F site, F(6) is bonded in a water-like geometry to one Fe(1) and one Fe(3) atom. In the seventh F site, F(7) is bonded in a water-like geometry to one Fe(1) and one Fe(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe3OF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.108
_cell_length_b   6.108
_cell_length_c   10.514
_cell_angle_alpha   73.321
_cell_angle_beta   73.321
_cell_angle_gamma   57.000
_symmetry_Int_Tables_number   1
_cell_volume   310.914
_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  0.058  0.574  0.309  1.0
  Fe  Fe1  1  0.335  0.777  0.069  1.0
  Fe  Fe2  1  0.058  0.057  0.306  1.0
  Fe  Fe3  1  0.057  0.058  0.806  1.0
  Fe  Fe4  1  0.574  0.058  0.809  1.0
  Fe  Fe5  1  0.777  0.335  0.569  1.0
  O  O6  1  0.990  0.907  0.192  1.0
  O  O7  1  0.907  0.990  0.692  1.0
  F  F8  1  0.171  0.702  0.418  1.0
  F  F9  1  0.417  0.442  0.189  1.0
  F  F10  1  0.153  0.204  0.429  1.0
  F  F11  1  0.728  0.201  0.437  1.0
  F  F12  1  0.406  0.928  0.185  1.0
  F  F13  1  0.442  0.417  0.689  1.0
  F  F14  1  0.201  0.728  0.937  1.0
  F  F15  1  0.702  0.171  0.918  1.0
  F  F16  1  0.959  0.420  0.209  1.0
  F  F17  1  0.727  0.658  0.441  1.0
  F  F18  1  0.420  0.959  0.709  1.0
  F  F19  1  0.204  0.153  0.929  1.0
  F  F20  1  0.658  0.727  0.941  1.0
  F  F21  1  0.928  0.406  0.685  1.0
[/CIF]
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The material described by Fe3OF7 crystallizes in the monoclinic Cc space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one F(1), one F(2), one F(3), one F(6), and one F(7) atom to form edge-sharing FeOF5 octahedra. In the second Fe site, Fe(2) is bonded to one O(1), one F(2), one F(3), one F(4), one F(5), and one F(7) atom to form edge-sharing FeOF5 octahedra. In the third Fe site, Fe(3) is bonded to one O(1), one F(1), one F(3), one F(4), one F(5), and one F(6) atom to form edge-sharing FeOF5 octahedra. O(1) is bonded in a distorted trigonal non-coplanar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. There are seven inequivalent F sites. In the first F site, F(1) is bonded in an L-shaped geometry to one Fe(1) and one Fe(3) atom. In the second F site, F(2) is bonded in an L-shaped geometry to one Fe(1) and one Fe(2) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the fourth F site, F(4) is bonded in a water-like geometry to one Fe(2) and one Fe(3) atom. In the fifth F site, F(5) is bonded in a water-like geometry to one Fe(2) and one Fe(3) atom. In the sixth F site, F(6) is bonded in a water-like geometry to one Fe(1) and one Fe(3) atom. In the seventh F site, F(7) is bonded in a water-like geometry to one Fe(1) and one Fe(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe3OF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.108
_cell_length_b   6.108
_cell_length_c   10.514
_cell_angle_alpha   73.321
_cell_angle_beta   73.321
_cell_angle_gamma   57.000
_symmetry_Int_Tables_number   1
_cell_volume   310.914
_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  0.058  0.574  0.309  1.0
  Fe  Fe1  1  0.335  0.777  0.069  1.0
  Fe  Fe2  1  0.058  0.057  0.306  1.0
  Fe  Fe3  1  0.057  0.058  0.806  1.0
  Fe  Fe4  1  0.574  0.058  0.809  1.0
  Fe  Fe5  1  0.777  0.335  0.569  1.0
  O  O6  1  0.990  0.907  0.192  1.0
  O  O7  1  0.907  0.990  0.692  1.0
  F  F8  1  0.171  0.702  0.418  1.0
  F  F9  1  0.417  0.442  0.189  1.0
  F  F10  1  0.153  0.204  0.429  1.0
  F  F11  1  0.728  0.201  0.437  1.0
  F  F12  1  0.406  0.928  0.185  1.0
  F  F13  1  0.442  0.417  0.689  1.0
  F  F14  1  0.201  0.728  0.937  1.0
  F  F15  1  0.702  0.171  0.918  1.0
  F  F16  1  0.959  0.420  0.209  1.0
  F  F17  1  0.727  0.658  0.441  1.0
  F  F18  1  0.420  0.959  0.709  1.0
  F  F19  1  0.204  0.153  0.929  1.0
  F  F20  1  0.658  0.727  0.941  1.0
  F  F21  1  0.928  0.406  0.685  1.0
[/CIF]
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