The compound described by Fe4OF6 crystallizes in the triclinic P1 space group. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one F(1), one F(10), one F(2), one F(7), one F(8), and one F(9) atom to form distorted FeOF6 pentagonal bipyramids that share corners with two equivalent Fe(5)OF5 octahedra,  a cornercorner with one Fe(8)OF6 pentagonal bipyramid,  an edgeedge with one Fe(8)OF6 pentagonal bipyramid, and edges with two equivalent Fe(2)OF6 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 54-63°. In the second Fe site, Fe(2) is bonded to one O(1), one F(10), one F(3), one F(4), one F(7), one F(8), and one F(9) atom to form distorted FeOF6 pentagonal bipyramids that share corners with two equivalent Fe(4)OF5 octahedra, edges with two equivalent Fe(1)OF6 pentagonal bipyramids, and edges with two equivalent Fe(8)OF6 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 55-64°. In the third Fe site, Fe(3) is bonded in a 7-coordinate geometry to one O(2), one F(11), one F(3), one F(4), one F(5), one F(8), and one F(9) atom. In the fourth Fe site, Fe(4) is bonded to one O(1), one F(11), one F(12), one F(4), one F(5), and one F(6) atom to form distorted FeOF5 octahedra that share  a cornercorner with one Fe(8)OF6 pentagonal bipyramid, corners with two equivalent Fe(2)OF6 pentagonal bipyramids, edges with two equivalent Fe(5)OF5 octahedra, and  an edgeedge with one Fe(8)OF6 pentagonal bipyramid. In the fifth Fe site, Fe(5) is bonded to one O(2), one F(11), one F(12), one F(2), one F(5), and one F(6) atom to form distorted FeOF5 octahedra that share  a cornercorner with one Fe(8)OF6 pentagonal bipyramid, corners with two equivalent Fe(1)OF6 pentagonal bipyramids, edges with two equivalent Fe(4)OF5 octahedra, and  an edgeedge with one Fe(8)OF6 pentagonal bipyramid. In the sixth Fe site, Fe(6) is bonded in a 6-coordinate geometry to one O(1), one F(1), one F(10), one F(2), one F(6), and one F(7) atom. In the seventh Fe site, Fe(7) is bonded in a 6-coordinate geometry to one O(1), one F(1), one F(11), one F(5), one F(8), and one F(9) atom. In the eighth Fe site, Fe(8) is bonded to one O(2), one F(10), one F(12), one F(3), one F(4), one F(6), and one F(7) atom to form distorted FeOF6 pentagonal bipyramids that share  a cornercorner with one Fe(4)OF5 octahedra,  a cornercorner with one Fe(5)OF5 octahedra,  a cornercorner with one Fe(1)OF6 pentagonal bipyramid,  an edgeedge with one Fe(4)OF5 octahedra,  an edgeedge with one Fe(5)OF5 octahedra,  an edgeedge with one Fe(1)OF6 pentagonal bipyramid, and edges with two equivalent Fe(2)OF6 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 49-61°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Fe(2), one Fe(4), one Fe(6), and one Fe(7) atom to form OFe4 tetrahedra that share corners with two equivalent F(5)Fe4 tetrahedra, corners with two equivalent F(6)Fe4 tetrahedra, corners with two equivalent F(7)Fe4 trigonal pyramids, corners with two equivalent F(8)Fe4 trigonal pyramids,  an edgeedge with one F(11)Fe4 tetrahedra,  an edgeedge with one F(10)Fe4 trigonal pyramid, and  an edgeedge with one F(9)Fe4 trigonal pyramid. In the second O site, O(2) is bonded to one Fe(1), one Fe(3), one Fe(5), and one Fe(8) atom to form OFe4 tetrahedra that share corners with two equivalent F(11)Fe4 tetrahedra, corners with two equivalent F(10)Fe4 trigonal pyramids, corners with two equivalent F(9)Fe4 trigonal pyramids,  an edgeedge with one F(5)Fe4 tetrahedra,  an edgeedge with one F(6)Fe4 tetrahedra,  an edgeedge with one F(7)Fe4 trigonal pyramid, and  an edgeedge with one F(8)Fe4 trigonal pyramid. There are twelve inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(6), and one Fe(7) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(5), and one Fe(6) 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(8) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(3), one Fe(4), and one Fe(8) atom. In the fifth F site, F(5) is bonded to one Fe(3), one Fe(4), one Fe(5), and one Fe(7) atom to form distorted FFe4 tetrahedra that share corners with two equivalent O(1)Fe4 tetrahedra, corners with two equivalent F(6)Fe4 tetrahedra, corners with two equivalent F(8)Fe4 trigonal pyramids, corners with two equivalent F(9)Fe4 trigonal pyramids,  an edgeedge with one O(2)Fe4 tetrahedra, and edges with two equivalent F(11)Fe4 tetrahedra. In the sixth F site, F(6) is bonded to one Fe(4), one Fe(5), one Fe(6), and one Fe(8) atom to form distorted FFe4 tetrahedra that share corners with two equivalent O(1)Fe4 tetrahedra, corners with two equivalent F(11)Fe4 tetrahedra, corners with two equivalent F(5)Fe4 tetrahedra, corners with two equivalent F(10)Fe4 trigonal pyramids, corners with two equivalent F(7)Fe4 trigonal pyramids, and  an edgeedge with one O(2)Fe4 tetrahedra. In the seventh F site, F(7) is bonded to one Fe(1), one Fe(2), one Fe(6), and one Fe(8) atom to form distorted FFe4 trigonal pyramids that share corners with two equivalent O(1)Fe4 tetrahedra, corners with two equivalent F(6)Fe4 tetrahedra, corners with two equivalent F(8)Fe4 trigonal pyramids, corners with two equivalent F(9)Fe4 trigonal pyramids,  an edgeedge with one O(2)Fe4 tetrahedra, and edges with two equivalent F(10)Fe4 trigonal pyramids. In the eighth F site, F(8) is bonded to one Fe(1), one Fe(2), one Fe(3), and one Fe(7) atom to form distorted FFe4 trigonal pyramids that share corners with two equivalent O(1)Fe4 tetrahedra, corners with two equivalent F(11)Fe4 tetrahedra, corners with two equivalent F(5)Fe4 tetrahedra, corners with two equivalent F(10)Fe4 trigonal pyramids, corners with two equivalent F(7)Fe4 trigonal pyramids,  an edgeedge with one O(2)Fe4 tetrahedra, and edges with two equivalent F(9)Fe4 trigonal pyramids. In the ninth F site, F(9) is bonded to one Fe(1), one Fe(2), one Fe(3), and one Fe(7) atom to form distorted FFe4 trigonal pyramids that share corners with two equivalent O(2)Fe4 tetrahedra, corners with two equivalent F(11)Fe4 tetrahedra, corners with two equivalent F(5)Fe4 tetrahedra, corners with two equivalent F(10)Fe4 trigonal pyramids, corners with two equivalent F(7)Fe4 trigonal pyramids,  an edgeedge with one O(1)Fe4 tetrahedra, and edges with two equivalent F(8)Fe4 trigonal pyramids. In the tenth F site, F(10) is bonded to one Fe(1), one Fe(2), one Fe(6), and one Fe(8) atom to form distorted FFe4 trigonal pyramids that share corners with two equivalent O(2)Fe4 tetrahedra, corners with two equivalent F(6)Fe4 tetrahedra, corners with two equivalent F(8)Fe4 trigonal pyramids, corners with two equivalent F(9)Fe4 trigonal pyramids,  an edgeedge with one O(1)Fe4 tetrahedra, and edges with two equivalent F(7)Fe4 trigonal pyramids. In the eleventh F site, F(11) is bonded to one Fe(3), one Fe(4), one Fe(5), and one Fe(7) atom to form distorted FFe4 tetrahedra that share corners with two equivalent O(2)Fe4 tetrahedra, corners with two equivalent F(6)Fe4 tetrahedra, corners with two equivalent F(8)Fe4 trigonal pyramids, corners with two equivalent F(9)Fe4 trigonal pyramids,  an edgeedge with one O(1)Fe4 tetrahedra, and edges with two equivalent F(5)Fe4 tetrahedra. In the twelfth F site, F(12) is bonded in a 3-coordinate geometry to one Fe(4), one Fe(5), and one Fe(8) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe4OF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.180
_cell_length_b   7.210
_cell_length_c   7.110
_cell_angle_alpha   90.825
_cell_angle_beta   89.227
_cell_angle_gamma   90.047
_symmetry_Int_Tables_number   1
_cell_volume   265.462
_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  0.555  0.491  0.252  1.0
  Fe  Fe1  1  0.444  0.510  0.747  1.0
  Fe  Fe2  1  0.958  0.738  0.014  1.0
  Fe  Fe3  1  0.468  0.023  0.745  1.0
  Fe  Fe4  1  0.531  0.976  0.249  1.0
  Fe  Fe5  1  0.055  0.266  0.497  1.0
  Fe  Fe6  1  0.038  0.256  0.985  1.0
  Fe  Fe7  1  0.944  0.748  0.505  1.0
  O  O8  1  0.246  0.251  0.746  1.0
  O  O9  1  0.749  0.747  0.250  1.0
  F  F10  1  0.873  0.304  0.242  1.0
  F  F11  1  0.364  0.228  0.276  1.0
  F  F12  1  0.132  0.698  0.761  1.0
  F  F13  1  0.643  0.771  0.729  1.0
  F  F14  1  0.741  0.050  0.973  1.0
  F  F15  1  0.761  0.054  0.521  1.0
  F  F16  1  0.745  0.466  0.547  1.0
  F  F17  1  0.744  0.470  0.942  1.0
  F  F18  1  0.252  0.525  0.058  1.0
  F  F19  1  0.250  0.539  0.452  1.0
  F  F20  1  0.246  0.956  0.027  1.0
  F  F21  1  0.261  0.932  0.480  1.0
[/CIF]
.
The compound described by Fe4OF6 crystallizes in the triclinic P1 space group. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one F(1), one F(10), one F(2), one F(7), one F(8), and one F(9) atom to form distorted FeOF6 pentagonal bipyramids that share corners with two equivalent Fe(5)OF5 octahedra,  a cornercorner with one Fe(8)OF6 pentagonal bipyramid,  an edgeedge with one Fe(8)OF6 pentagonal bipyramid, and edges with two equivalent Fe(2)OF6 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 54-63°. In the second Fe site, Fe(2) is bonded to one O(1), one F(10), one F(3), one F(4), one F(7), one F(8), and one F(9) atom to form distorted FeOF6 pentagonal bipyramids that share corners with two equivalent Fe(4)OF5 octahedra, edges with two equivalent Fe(1)OF6 pentagonal bipyramids, and edges with two equivalent Fe(8)OF6 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 55-64°. In the third Fe site, Fe(3) is bonded in a 7-coordinate geometry to one O(2), one F(11), one F(3), one F(4), one F(5), one F(8), and one F(9) atom. In the fourth Fe site, Fe(4) is bonded to one O(1), one F(11), one F(12), one F(4), one F(5), and one F(6) atom to form distorted FeOF5 octahedra that share  a cornercorner with one Fe(8)OF6 pentagonal bipyramid, corners with two equivalent Fe(2)OF6 pentagonal bipyramids, edges with two equivalent Fe(5)OF5 octahedra, and  an edgeedge with one Fe(8)OF6 pentagonal bipyramid. In the fifth Fe site, Fe(5) is bonded to one O(2), one F(11), one F(12), one F(2), one F(5), and one F(6) atom to form distorted FeOF5 octahedra that share  a cornercorner with one Fe(8)OF6 pentagonal bipyramid, corners with two equivalent Fe(1)OF6 pentagonal bipyramids, edges with two equivalent Fe(4)OF5 octahedra, and  an edgeedge with one Fe(8)OF6 pentagonal bipyramid. In the sixth Fe site, Fe(6) is bonded in a 6-coordinate geometry to one O(1), one F(1), one F(10), one F(2), one F(6), and one F(7) atom. In the seventh Fe site, Fe(7) is bonded in a 6-coordinate geometry to one O(1), one F(1), one F(11), one F(5), one F(8), and one F(9) atom. In the eighth Fe site, Fe(8) is bonded to one O(2), one F(10), one F(12), one F(3), one F(4), one F(6), and one F(7) atom to form distorted FeOF6 pentagonal bipyramids that share  a cornercorner with one Fe(4)OF5 octahedra,  a cornercorner with one Fe(5)OF5 octahedra,  a cornercorner with one Fe(1)OF6 pentagonal bipyramid,  an edgeedge with one Fe(4)OF5 octahedra,  an edgeedge with one Fe(5)OF5 octahedra,  an edgeedge with one Fe(1)OF6 pentagonal bipyramid, and edges with two equivalent Fe(2)OF6 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 49-61°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Fe(2), one Fe(4), one Fe(6), and one Fe(7) atom to form OFe4 tetrahedra that share corners with two equivalent F(5)Fe4 tetrahedra, corners with two equivalent F(6)Fe4 tetrahedra, corners with two equivalent F(7)Fe4 trigonal pyramids, corners with two equivalent F(8)Fe4 trigonal pyramids,  an edgeedge with one F(11)Fe4 tetrahedra,  an edgeedge with one F(10)Fe4 trigonal pyramid, and  an edgeedge with one F(9)Fe4 trigonal pyramid. In the second O site, O(2) is bonded to one Fe(1), one Fe(3), one Fe(5), and one Fe(8) atom to form OFe4 tetrahedra that share corners with two equivalent F(11)Fe4 tetrahedra, corners with two equivalent F(10)Fe4 trigonal pyramids, corners with two equivalent F(9)Fe4 trigonal pyramids,  an edgeedge with one F(5)Fe4 tetrahedra,  an edgeedge with one F(6)Fe4 tetrahedra,  an edgeedge with one F(7)Fe4 trigonal pyramid, and  an edgeedge with one F(8)Fe4 trigonal pyramid. There are twelve inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(6), and one Fe(7) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(5), and one Fe(6) 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(8) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(3), one Fe(4), and one Fe(8) atom. In the fifth F site, F(5) is bonded to one Fe(3), one Fe(4), one Fe(5), and one Fe(7) atom to form distorted FFe4 tetrahedra that share corners with two equivalent O(1)Fe4 tetrahedra, corners with two equivalent F(6)Fe4 tetrahedra, corners with two equivalent F(8)Fe4 trigonal pyramids, corners with two equivalent F(9)Fe4 trigonal pyramids,  an edgeedge with one O(2)Fe4 tetrahedra, and edges with two equivalent F(11)Fe4 tetrahedra. In the sixth F site, F(6) is bonded to one Fe(4), one Fe(5), one Fe(6), and one Fe(8) atom to form distorted FFe4 tetrahedra that share corners with two equivalent O(1)Fe4 tetrahedra, corners with two equivalent F(11)Fe4 tetrahedra, corners with two equivalent F(5)Fe4 tetrahedra, corners with two equivalent F(10)Fe4 trigonal pyramids, corners with two equivalent F(7)Fe4 trigonal pyramids, and  an edgeedge with one O(2)Fe4 tetrahedra. In the seventh F site, F(7) is bonded to one Fe(1), one Fe(2), one Fe(6), and one Fe(8) atom to form distorted FFe4 trigonal pyramids that share corners with two equivalent O(1)Fe4 tetrahedra, corners with two equivalent F(6)Fe4 tetrahedra, corners with two equivalent F(8)Fe4 trigonal pyramids, corners with two equivalent F(9)Fe4 trigonal pyramids,  an edgeedge with one O(2)Fe4 tetrahedra, and edges with two equivalent F(10)Fe4 trigonal pyramids. In the eighth F site, F(8) is bonded to one Fe(1), one Fe(2), one Fe(3), and one Fe(7) atom to form distorted FFe4 trigonal pyramids that share corners with two equivalent O(1)Fe4 tetrahedra, corners with two equivalent F(11)Fe4 tetrahedra, corners with two equivalent F(5)Fe4 tetrahedra, corners with two equivalent F(10)Fe4 trigonal pyramids, corners with two equivalent F(7)Fe4 trigonal pyramids,  an edgeedge with one O(2)Fe4 tetrahedra, and edges with two equivalent F(9)Fe4 trigonal pyramids. In the ninth F site, F(9) is bonded to one Fe(1), one Fe(2), one Fe(3), and one Fe(7) atom to form distorted FFe4 trigonal pyramids that share corners with two equivalent O(2)Fe4 tetrahedra, corners with two equivalent F(11)Fe4 tetrahedra, corners with two equivalent F(5)Fe4 tetrahedra, corners with two equivalent F(10)Fe4 trigonal pyramids, corners with two equivalent F(7)Fe4 trigonal pyramids,  an edgeedge with one O(1)Fe4 tetrahedra, and edges with two equivalent F(8)Fe4 trigonal pyramids. In the tenth F site, F(10) is bonded to one Fe(1), one Fe(2), one Fe(6), and one Fe(8) atom to form distorted FFe4 trigonal pyramids that share corners with two equivalent O(2)Fe4 tetrahedra, corners with two equivalent F(6)Fe4 tetrahedra, corners with two equivalent F(8)Fe4 trigonal pyramids, corners with two equivalent F(9)Fe4 trigonal pyramids,  an edgeedge with one O(1)Fe4 tetrahedra, and edges with two equivalent F(7)Fe4 trigonal pyramids. In the eleventh F site, F(11) is bonded to one Fe(3), one Fe(4), one Fe(5), and one Fe(7) atom to form distorted FFe4 tetrahedra that share corners with two equivalent O(2)Fe4 tetrahedra, corners with two equivalent F(6)Fe4 tetrahedra, corners with two equivalent F(8)Fe4 trigonal pyramids, corners with two equivalent F(9)Fe4 trigonal pyramids,  an edgeedge with one O(1)Fe4 tetrahedra, and edges with two equivalent F(5)Fe4 tetrahedra. In the twelfth F site, F(12) is bonded in a 3-coordinate geometry to one Fe(4), one Fe(5), and one Fe(8) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe4OF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.180
_cell_length_b   7.210
_cell_length_c   7.110
_cell_angle_alpha   90.825
_cell_angle_beta   89.227
_cell_angle_gamma   90.047
_symmetry_Int_Tables_number   1
_cell_volume   265.462
_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  0.555  0.491  0.252  1.0
  Fe  Fe1  1  0.444  0.510  0.747  1.0
  Fe  Fe2  1  0.958  0.738  0.014  1.0
  Fe  Fe3  1  0.468  0.023  0.745  1.0
  Fe  Fe4  1  0.531  0.976  0.249  1.0
  Fe  Fe5  1  0.055  0.266  0.497  1.0
  Fe  Fe6  1  0.038  0.256  0.985  1.0
  Fe  Fe7  1  0.944  0.748  0.505  1.0
  O  O8  1  0.246  0.251  0.746  1.0
  O  O9  1  0.749  0.747  0.250  1.0
  F  F10  1  0.873  0.304  0.242  1.0
  F  F11  1  0.364  0.228  0.276  1.0
  F  F12  1  0.132  0.698  0.761  1.0
  F  F13  1  0.643  0.771  0.729  1.0
  F  F14  1  0.741  0.050  0.973  1.0
  F  F15  1  0.761  0.054  0.521  1.0
  F  F16  1  0.745  0.466  0.547  1.0
  F  F17  1  0.744  0.470  0.942  1.0
  F  F18  1  0.252  0.525  0.058  1.0
  F  F19  1  0.250  0.539  0.452  1.0
  F  F20  1  0.246  0.956  0.027  1.0
  F  F21  1  0.261  0.932  0.480  1.0
[/CIF]
.