The material described by Fe7(OF7)2 crystallizes in the triclinic P-1 space group. There are five inequivalent Fe sites. In the first Fe site, Fe(1) 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 four equivalent Fe(2)OF5 octahedra and edges with two equivalent Fe(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 37-46°. In the second Fe site, Fe(2) 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 FeOF5 octahedra that share corners with two equivalent Fe(1)F6 octahedra, corners with four equivalent Fe(3)F6 octahedra,  an edgeedge with one Fe(4)O2F4 octahedra, and  an edgeedge with one Fe(5)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 37-50°. In the third Fe site, Fe(3) is bonded to one F(2), one F(3), one F(4), one F(5), one F(6), and one F(7) atom to form FeF6 octahedra that share corners with two equivalent Fe(4)O2F4 octahedra, corners with two equivalent Fe(5)O2F4 octahedra, corners with four equivalent Fe(2)OF5 octahedra, and  an edgeedge with one Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 42-56°. In the fourth Fe site, Fe(4) is bonded to two equivalent O(1), two equivalent F(6), and two equivalent F(7) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(3)F6 octahedra, edges with two equivalent Fe(5)O2F4 octahedra, and edges with two equivalent Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 49-56°. In the fifth Fe site, Fe(5) is bonded to two equivalent O(1), two equivalent F(5), and two equivalent F(7) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(3)F6 octahedra, edges with two equivalent Fe(4)O2F4 octahedra, and edges with two equivalent Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles are 49°. O(1) is bonded in a trigonal non-coplanar geometry to one Fe(2), one Fe(4), and one Fe(5) atom. There are seven 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 water-like geometry to one Fe(1) and one Fe(3) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the fourth F site, F(4) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one Fe(3) atom. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Fe(2), one Fe(3), and one Fe(5) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the seventh F site, F(7) is bonded in a distorted T-shaped geometry to one Fe(3), one Fe(4), and one Fe(5) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe7(OF7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.847
_cell_length_b   6.072
_cell_length_c   10.394
_cell_angle_alpha   93.315
_cell_angle_beta   90.072
_cell_angle_gamma   92.111
_symmetry_Int_Tables_number   1
_cell_volume   305.212
_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  0.000  0.500  0.000  1.0
  Fe  Fe1  1  0.509  0.744  0.242  1.0
  Fe  Fe2  1  0.993  0.227  0.256  1.0
  Fe  Fe3  1  0.500  0.500  0.500  1.0
  Fe  Fe4  1  0.500  0.000  0.500  1.0
  Fe  Fe5  1  0.007  0.773  0.744  1.0
  Fe  Fe6  1  0.491  0.256  0.758  1.0
  O  O7  1  0.671  0.761  0.410  1.0
  O  O8  1  0.329  0.239  0.590  1.0
  F  F9  1  0.260  0.710  0.092  1.0
  F  F10  1  0.168  0.265  0.083  1.0
  F  F11  1  0.760  0.513  0.160  1.0
  F  F12  1  0.723  0.984  0.178  1.0
  F  F13  1  0.262  0.989  0.332  1.0
  F  F14  1  0.271  0.492  0.321  1.0
  F  F15  1  0.754  0.241  0.419  1.0
  F  F16  1  0.246  0.759  0.581  1.0
  F  F17  1  0.729  0.508  0.679  1.0
  F  F18  1  0.738  0.011  0.668  1.0
  F  F19  1  0.277  0.016  0.822  1.0
  F  F20  1  0.240  0.487  0.840  1.0
  F  F21  1  0.832  0.735  0.917  1.0
  F  F22  1  0.740  0.290  0.908  1.0
[/CIF]
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The material described by Fe7(OF7)2 crystallizes in the triclinic P-1 space group. There are five inequivalent Fe sites. In the first Fe site, Fe(1) 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 four equivalent Fe(2)OF5 octahedra and edges with two equivalent Fe(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 37-46°. In the second Fe site, Fe(2) 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 FeOF5 octahedra that share corners with two equivalent Fe(1)F6 octahedra, corners with four equivalent Fe(3)F6 octahedra,  an edgeedge with one Fe(4)O2F4 octahedra, and  an edgeedge with one Fe(5)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 37-50°. In the third Fe site, Fe(3) is bonded to one F(2), one F(3), one F(4), one F(5), one F(6), and one F(7) atom to form FeF6 octahedra that share corners with two equivalent Fe(4)O2F4 octahedra, corners with two equivalent Fe(5)O2F4 octahedra, corners with four equivalent Fe(2)OF5 octahedra, and  an edgeedge with one Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 42-56°. In the fourth Fe site, Fe(4) is bonded to two equivalent O(1), two equivalent F(6), and two equivalent F(7) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(3)F6 octahedra, edges with two equivalent Fe(5)O2F4 octahedra, and edges with two equivalent Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 49-56°. In the fifth Fe site, Fe(5) is bonded to two equivalent O(1), two equivalent F(5), and two equivalent F(7) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(3)F6 octahedra, edges with two equivalent Fe(4)O2F4 octahedra, and edges with two equivalent Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles are 49°. O(1) is bonded in a trigonal non-coplanar geometry to one Fe(2), one Fe(4), and one Fe(5) atom. There are seven 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 water-like geometry to one Fe(1) and one Fe(3) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the fourth F site, F(4) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one Fe(3) atom. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Fe(2), one Fe(3), and one Fe(5) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the seventh F site, F(7) is bonded in a distorted T-shaped geometry to one Fe(3), one Fe(4), and one Fe(5) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe7(OF7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.847
_cell_length_b   6.072
_cell_length_c   10.394
_cell_angle_alpha   93.315
_cell_angle_beta   90.072
_cell_angle_gamma   92.111
_symmetry_Int_Tables_number   1
_cell_volume   305.212
_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  0.000  0.500  0.000  1.0
  Fe  Fe1  1  0.509  0.744  0.242  1.0
  Fe  Fe2  1  0.993  0.227  0.256  1.0
  Fe  Fe3  1  0.500  0.500  0.500  1.0
  Fe  Fe4  1  0.500  0.000  0.500  1.0
  Fe  Fe5  1  0.007  0.773  0.744  1.0
  Fe  Fe6  1  0.491  0.256  0.758  1.0
  O  O7  1  0.671  0.761  0.410  1.0
  O  O8  1  0.329  0.239  0.590  1.0
  F  F9  1  0.260  0.710  0.092  1.0
  F  F10  1  0.168  0.265  0.083  1.0
  F  F11  1  0.760  0.513  0.160  1.0
  F  F12  1  0.723  0.984  0.178  1.0
  F  F13  1  0.262  0.989  0.332  1.0
  F  F14  1  0.271  0.492  0.321  1.0
  F  F15  1  0.754  0.241  0.419  1.0
  F  F16  1  0.246  0.759  0.581  1.0
  F  F17  1  0.729  0.508  0.679  1.0
  F  F18  1  0.738  0.011  0.668  1.0
  F  F19  1  0.277  0.016  0.822  1.0
  F  F20  1  0.240  0.487  0.840  1.0
  F  F21  1  0.832  0.735  0.917  1.0
  F  F22  1  0.740  0.290  0.908  1.0
[/CIF]
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