The material described by Fe5OF11 crystallizes in the triclinic P1 space group. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one F(1), one F(10), one F(2), one F(6), and one F(9) atom to form distorted FeOF5 octahedra that share corners with two equivalent Fe(5)OF5 octahedra,  an edgeedge with one Fe(3)OF5 octahedra, edges with two equivalent Fe(2)F6 octahedra, and  a faceface with one Fe(5)OF5 octahedra. The corner-sharing octahedral tilt angles range from 53-54°. In the second Fe site, Fe(2) is bonded to one F(1), one F(10), one F(5), one F(6), one F(8), and one F(9) atom to form FeF6 octahedra that share corners with three equivalent Fe(5)OF5 octahedra,  an edgeedge with one Fe(4)F6 octahedra, and edges with two equivalent Fe(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 35-52°. In the third Fe site, Fe(3) is bonded to one O(1), one F(11), one F(2), one F(3), one F(4), and one F(7) atom to form FeOF5 octahedra that share corners with three equivalent Fe(5)OF5 octahedra,  an edgeedge with one Fe(1)OF5 octahedra, and edges with two equivalent Fe(4)F6 octahedra. The corner-sharing octahedral tilt angles range from 37-56°. In the fourth Fe site, Fe(4) is bonded to one F(11), one F(3), one F(4), one F(5), one F(7), and one F(8) atom to form FeF6 octahedra that share  a cornercorner with one Fe(5)OF5 octahedra,  an edgeedge with one Fe(2)F6 octahedra, and edges with two equivalent Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles are 55°. In the fifth Fe site, Fe(5) is bonded to one O(1), one F(1), one F(2), one F(6), one F(7), and one F(9) atom to form FeOF5 octahedra that share  a cornercorner with one Fe(4)F6 octahedra, corners with two equivalent Fe(1)OF5 octahedra, corners with three equivalent Fe(2)F6 octahedra, corners with three equivalent Fe(3)OF5 octahedra, and  a faceface with one Fe(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 35-56°. O(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(5) atom. There are eleven inequivalent F sites. In the first F site, F(1) is bonded in a T-shaped geometry to one Fe(1), one Fe(2), and one Fe(5) atom. In the second F site, F(2) is bonded in a T-shaped geometry to one Fe(1), one Fe(3), and one Fe(5) atom. In the third F site, F(3) is bonded in a water-like geometry to one Fe(3) and one Fe(4) atom. In the fourth F site, F(4) is bonded in a water-like geometry to one Fe(3) and one Fe(4) atom. In the fifth F site, F(5) is bonded in a water-like geometry to one Fe(2) and one Fe(4) atom. In the sixth F site, F(6) is bonded in a T-shaped geometry to one Fe(1), one Fe(2), and one Fe(5) atom. In the seventh F site, F(7) is bonded in a trigonal planar geometry to one Fe(3), one Fe(4), and one Fe(5) atom. In the eighth F site, F(8) is bonded in a water-like geometry to one Fe(2) and one Fe(4) atom. In the ninth F site, F(9) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(5) atom. In the tenth F site, F(10) is bonded in a water-like geometry to one Fe(1) and one Fe(2) atom. In the eleventh F site, F(11) is bonded in a water-like geometry to one Fe(3) and one Fe(4) atom. is represented by the CIF file [CIF]
data_Fe5OF11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.323
_cell_length_b   5.756
_cell_length_c   9.381
_cell_angle_alpha   107.209
_cell_angle_beta   91.046
_cell_angle_gamma   62.213
_symmetry_Int_Tables_number   1
_cell_volume   240.437
_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  0.018  0.941  0.333  1.0
  Fe  Fe1  1  0.491  0.016  0.166  1.0
  Fe  Fe2  1  0.984  0.993  0.660  1.0
  Fe  Fe3  1  0.493  0.019  0.842  1.0
  Fe  Fe4  1  0.739  0.559  0.435  1.0
  O  O5  1  0.966  0.771  0.466  1.0
  F  F6  1  0.064  0.222  0.251  1.0
  F  F7  1  0.007  0.223  0.536  1.0
  F  F8  1  0.080  0.207  0.837  1.0
  F  F9  1  0.568  0.223  0.726  1.0
  F  F10  1  0.515  0.240  0.032  1.0
  F  F11  1  0.605  0.246  0.361  1.0
  F  F12  1  0.437  0.777  0.633  1.0
  F  F13  1  0.476  0.792  0.949  1.0
  F  F14  1  0.444  0.771  0.299  1.0
  F  F15  1  0.930  0.766  0.150  1.0
  F  F16  1  0.914  0.783  0.771  1.0
[/CIF]
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The material described by Fe5OF11 crystallizes in the triclinic P1 space group. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one F(1), one F(10), one F(2), one F(6), and one F(9) atom to form distorted FeOF5 octahedra that share corners with two equivalent Fe(5)OF5 octahedra,  an edgeedge with one Fe(3)OF5 octahedra, edges with two equivalent Fe(2)F6 octahedra, and  a faceface with one Fe(5)OF5 octahedra. The corner-sharing octahedral tilt angles range from 53-54°. In the second Fe site, Fe(2) is bonded to one F(1), one F(10), one F(5), one F(6), one F(8), and one F(9) atom to form FeF6 octahedra that share corners with three equivalent Fe(5)OF5 octahedra,  an edgeedge with one Fe(4)F6 octahedra, and edges with two equivalent Fe(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 35-52°. In the third Fe site, Fe(3) is bonded to one O(1), one F(11), one F(2), one F(3), one F(4), and one F(7) atom to form FeOF5 octahedra that share corners with three equivalent Fe(5)OF5 octahedra,  an edgeedge with one Fe(1)OF5 octahedra, and edges with two equivalent Fe(4)F6 octahedra. The corner-sharing octahedral tilt angles range from 37-56°. In the fourth Fe site, Fe(4) is bonded to one F(11), one F(3), one F(4), one F(5), one F(7), and one F(8) atom to form FeF6 octahedra that share  a cornercorner with one Fe(5)OF5 octahedra,  an edgeedge with one Fe(2)F6 octahedra, and edges with two equivalent Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles are 55°. In the fifth Fe site, Fe(5) is bonded to one O(1), one F(1), one F(2), one F(6), one F(7), and one F(9) atom to form FeOF5 octahedra that share  a cornercorner with one Fe(4)F6 octahedra, corners with two equivalent Fe(1)OF5 octahedra, corners with three equivalent Fe(2)F6 octahedra, corners with three equivalent Fe(3)OF5 octahedra, and  a faceface with one Fe(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 35-56°. O(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(5) atom. There are eleven inequivalent F sites. In the first F site, F(1) is bonded in a T-shaped geometry to one Fe(1), one Fe(2), and one Fe(5) atom. In the second F site, F(2) is bonded in a T-shaped geometry to one Fe(1), one Fe(3), and one Fe(5) atom. In the third F site, F(3) is bonded in a water-like geometry to one Fe(3) and one Fe(4) atom. In the fourth F site, F(4) is bonded in a water-like geometry to one Fe(3) and one Fe(4) atom. In the fifth F site, F(5) is bonded in a water-like geometry to one Fe(2) and one Fe(4) atom. In the sixth F site, F(6) is bonded in a T-shaped geometry to one Fe(1), one Fe(2), and one Fe(5) atom. In the seventh F site, F(7) is bonded in a trigonal planar geometry to one Fe(3), one Fe(4), and one Fe(5) atom. In the eighth F site, F(8) is bonded in a water-like geometry to one Fe(2) and one Fe(4) atom. In the ninth F site, F(9) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(5) atom. In the tenth F site, F(10) is bonded in a water-like geometry to one Fe(1) and one Fe(2) atom. In the eleventh F site, F(11) is bonded in a water-like geometry to one Fe(3) and one Fe(4) atom. is represented by the CIF file [CIF]
data_Fe5OF11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.323
_cell_length_b   5.756
_cell_length_c   9.381
_cell_angle_alpha   107.209
_cell_angle_beta   91.046
_cell_angle_gamma   62.213
_symmetry_Int_Tables_number   1
_cell_volume   240.437
_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  0.018  0.941  0.333  1.0
  Fe  Fe1  1  0.491  0.016  0.166  1.0
  Fe  Fe2  1  0.984  0.993  0.660  1.0
  Fe  Fe3  1  0.493  0.019  0.842  1.0
  Fe  Fe4  1  0.739  0.559  0.435  1.0
  O  O5  1  0.966  0.771  0.466  1.0
  F  F6  1  0.064  0.222  0.251  1.0
  F  F7  1  0.007  0.223  0.536  1.0
  F  F8  1  0.080  0.207  0.837  1.0
  F  F9  1  0.568  0.223  0.726  1.0
  F  F10  1  0.515  0.240  0.032  1.0
  F  F11  1  0.605  0.246  0.361  1.0
  F  F12  1  0.437  0.777  0.633  1.0
  F  F13  1  0.476  0.792  0.949  1.0
  F  F14  1  0.444  0.771  0.299  1.0
  F  F15  1  0.930  0.766  0.150  1.0
  F  F16  1  0.914  0.783  0.771  1.0
[/CIF]
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