The crystal structure described by CaFe6(OF2)4 crystallizes in the triclinic P1 space group. Ca(1) is bonded in a 7-coordinate geometry to one O(1), one O(4), one F(2), one F(3), one F(4), one F(6), and one F(7) atom. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(3), one O(4), one F(1), one F(5), and one F(6) atom to form FeO3F3 octahedra that share corners with three equivalent Fe(2)OF5 octahedra,  a cornercorner with one Fe(3)OF4 trigonal bipyramid, corners with two equivalent Fe(6)O3F2 trigonal bipyramids,  an edgeedge with one Fe(5)O2F4 octahedra,  an edgeedge with one Fe(4)O3F tetrahedra, and  an edgeedge with one Fe(6)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 45-63°. In the second Fe site, Fe(2) is bonded to one O(2), one F(1), one F(4), one F(5), one F(7), and one F(8) atom to form distorted FeOF5 octahedra that share corners with three equivalent Fe(5)O2F4 octahedra, corners with three equivalent Fe(1)O3F3 octahedra,  a cornercorner with one Fe(4)O3F tetrahedra, corners with two equivalent Fe(6)O3F2 trigonal bipyramids, and  an edgeedge with one Fe(3)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 25-63°. In the third Fe site, Fe(3) is bonded to one O(1), one F(2), one F(3), one F(5), and one F(7) atom to form FeOF4 trigonal bipyramids that share  a cornercorner with one Fe(1)O3F3 octahedra, corners with three equivalent Fe(5)O2F4 octahedra,  a cornercorner with one Fe(4)O3F tetrahedra, and  an edgeedge with one Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 38-70°. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(3), one O(4), and one F(4) atom to form FeO3F tetrahedra that share  a cornercorner with one Fe(5)O2F4 octahedra,  a cornercorner with one Fe(2)OF5 octahedra,  a cornercorner with one Fe(3)OF4 trigonal bipyramid, corners with two equivalent Fe(6)O3F2 trigonal bipyramids, and  an edgeedge with one Fe(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 52-70°. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(2), one F(1), one F(2), one F(3), and one F(8) atom to form FeO2F4 octahedra that share corners with three equivalent Fe(2)OF5 octahedra,  a cornercorner with one Fe(4)O3F tetrahedra, corners with three equivalent Fe(3)OF4 trigonal bipyramids,  an edgeedge with one Fe(1)O3F3 octahedra, and  an edgeedge with one Fe(6)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 25-63°. In the sixth Fe site, Fe(6) is bonded to one O(2), one O(3), one O(4), one F(6), and one F(8) atom to form distorted FeO3F2 trigonal bipyramids that share corners with two equivalent Fe(1)O3F3 octahedra, corners with two equivalent Fe(2)OF5 octahedra, corners with two equivalent Fe(4)O3F tetrahedra,  an edgeedge with one Fe(5)O2F4 octahedra, and  an edgeedge with one Fe(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 42-72°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Fe(3), one Fe(4), and one Fe(5) atom to form OCaFe3 trigonal pyramids that share  a cornercorner with one O(2)Fe4 tetrahedra and corners with two equivalent O(4)CaFe3 tetrahedra. In the second O site, O(2) is bonded to one Fe(1), one Fe(2), one Fe(5), and one Fe(6) atom to form distorted corner-sharing OFe4 tetrahedra. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(6) atom. In the fourth O site, O(4) is bonded to one Ca(1), one Fe(1), one Fe(4), and one Fe(6) atom to form OCaFe3 tetrahedra that share corners with two equivalent O(2)Fe4 tetrahedra and corners with two equivalent O(1)CaFe3 trigonal pyramids. There are eight 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(5) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Ca(1), one Fe(3), and one Fe(5) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Ca(1), one Fe(3), and one Fe(5) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Ca(1), one Fe(2), and one Fe(4) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the sixth F site, F(6) is bonded in a distorted T-shaped geometry to one Ca(1), one Fe(1), and one Fe(6) atom. In the seventh F site, F(7) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), one Fe(2), and one Fe(3) atom. In the eighth F site, F(8) is bonded in a distorted T-shaped geometry to one Fe(2), one Fe(5), and one Fe(6) atom. is represented by the CIF card [CIF]
data_CaFe6(OF2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.054
_cell_length_b   5.854
_cell_length_c   6.049
_cell_angle_alpha   65.712
_cell_angle_beta   66.251
_cell_angle_gamma   62.955
_symmetry_Int_Tables_number   1
_cell_volume   250.902
_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
  Ca  Ca0  1  0.224  0.726  0.257  1.0
  Fe  Fe1  1  0.835  0.621  0.685  1.0
  Fe  Fe2  1  0.695  0.358  0.303  1.0
  Fe  Fe3  1  0.394  0.758  0.637  1.0
  Fe  Fe4  1  0.070  0.254  0.404  1.0
  Fe  Fe5  1  0.507  0.053  0.006  1.0
  Fe  Fe6  1  0.893  0.875  0.992  1.0
  O  O7  1  0.299  0.024  0.351  1.0
  O  O8  1  0.726  0.673  0.017  1.0
  O  O9  1  0.949  0.227  0.744  1.0
  O  O10  1  0.984  0.635  0.306  1.0
  F  F11  1  0.701  0.040  0.614  1.0
  F  F12  1  0.347  0.478  0.968  1.0
  F  F13  1  0.366  0.957  0.883  1.0
  F  F14  1  0.984  0.148  0.233  1.0
  F  F15  1  0.658  0.597  0.578  1.0
  F  F16  1  0.038  0.708  0.680  1.0
  F  F17  1  0.429  0.477  0.460  1.0
  F  F18  1  0.653  0.140  0.132  1.0
[/CIF]
.
The crystal structure described by CaFe6(OF2)4 crystallizes in the triclinic P1 space group. Ca(1) is bonded in a 7-coordinate geometry to one O(1), one O(4), one F(2), one F(3), one F(4), one F(6), and one F(7) atom. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(3), one O(4), one F(1), one F(5), and one F(6) atom to form FeO3F3 octahedra that share corners with three equivalent Fe(2)OF5 octahedra,  a cornercorner with one Fe(3)OF4 trigonal bipyramid, corners with two equivalent Fe(6)O3F2 trigonal bipyramids,  an edgeedge with one Fe(5)O2F4 octahedra,  an edgeedge with one Fe(4)O3F tetrahedra, and  an edgeedge with one Fe(6)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 45-63°. In the second Fe site, Fe(2) is bonded to one O(2), one F(1), one F(4), one F(5), one F(7), and one F(8) atom to form distorted FeOF5 octahedra that share corners with three equivalent Fe(5)O2F4 octahedra, corners with three equivalent Fe(1)O3F3 octahedra,  a cornercorner with one Fe(4)O3F tetrahedra, corners with two equivalent Fe(6)O3F2 trigonal bipyramids, and  an edgeedge with one Fe(3)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 25-63°. In the third Fe site, Fe(3) is bonded to one O(1), one F(2), one F(3), one F(5), and one F(7) atom to form FeOF4 trigonal bipyramids that share  a cornercorner with one Fe(1)O3F3 octahedra, corners with three equivalent Fe(5)O2F4 octahedra,  a cornercorner with one Fe(4)O3F tetrahedra, and  an edgeedge with one Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 38-70°. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(3), one O(4), and one F(4) atom to form FeO3F tetrahedra that share  a cornercorner with one Fe(5)O2F4 octahedra,  a cornercorner with one Fe(2)OF5 octahedra,  a cornercorner with one Fe(3)OF4 trigonal bipyramid, corners with two equivalent Fe(6)O3F2 trigonal bipyramids, and  an edgeedge with one Fe(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 52-70°. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(2), one F(1), one F(2), one F(3), and one F(8) atom to form FeO2F4 octahedra that share corners with three equivalent Fe(2)OF5 octahedra,  a cornercorner with one Fe(4)O3F tetrahedra, corners with three equivalent Fe(3)OF4 trigonal bipyramids,  an edgeedge with one Fe(1)O3F3 octahedra, and  an edgeedge with one Fe(6)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 25-63°. In the sixth Fe site, Fe(6) is bonded to one O(2), one O(3), one O(4), one F(6), and one F(8) atom to form distorted FeO3F2 trigonal bipyramids that share corners with two equivalent Fe(1)O3F3 octahedra, corners with two equivalent Fe(2)OF5 octahedra, corners with two equivalent Fe(4)O3F tetrahedra,  an edgeedge with one Fe(5)O2F4 octahedra, and  an edgeedge with one Fe(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 42-72°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Fe(3), one Fe(4), and one Fe(5) atom to form OCaFe3 trigonal pyramids that share  a cornercorner with one O(2)Fe4 tetrahedra and corners with two equivalent O(4)CaFe3 tetrahedra. In the second O site, O(2) is bonded to one Fe(1), one Fe(2), one Fe(5), and one Fe(6) atom to form distorted corner-sharing OFe4 tetrahedra. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(6) atom. In the fourth O site, O(4) is bonded to one Ca(1), one Fe(1), one Fe(4), and one Fe(6) atom to form OCaFe3 tetrahedra that share corners with two equivalent O(2)Fe4 tetrahedra and corners with two equivalent O(1)CaFe3 trigonal pyramids. There are eight 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(5) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Ca(1), one Fe(3), and one Fe(5) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Ca(1), one Fe(3), and one Fe(5) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Ca(1), one Fe(2), and one Fe(4) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the sixth F site, F(6) is bonded in a distorted T-shaped geometry to one Ca(1), one Fe(1), and one Fe(6) atom. In the seventh F site, F(7) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), one Fe(2), and one Fe(3) atom. In the eighth F site, F(8) is bonded in a distorted T-shaped geometry to one Fe(2), one Fe(5), and one Fe(6) atom. is represented by the CIF card [CIF]
data_CaFe6(OF2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.054
_cell_length_b   5.854
_cell_length_c   6.049
_cell_angle_alpha   65.712
_cell_angle_beta   66.251
_cell_angle_gamma   62.955
_symmetry_Int_Tables_number   1
_cell_volume   250.902
_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
  Ca  Ca0  1  0.224  0.726  0.257  1.0
  Fe  Fe1  1  0.835  0.621  0.685  1.0
  Fe  Fe2  1  0.695  0.358  0.303  1.0
  Fe  Fe3  1  0.394  0.758  0.637  1.0
  Fe  Fe4  1  0.070  0.254  0.404  1.0
  Fe  Fe5  1  0.507  0.053  0.006  1.0
  Fe  Fe6  1  0.893  0.875  0.992  1.0
  O  O7  1  0.299  0.024  0.351  1.0
  O  O8  1  0.726  0.673  0.017  1.0
  O  O9  1  0.949  0.227  0.744  1.0
  O  O10  1  0.984  0.635  0.306  1.0
  F  F11  1  0.701  0.040  0.614  1.0
  F  F12  1  0.347  0.478  0.968  1.0
  F  F13  1  0.366  0.957  0.883  1.0
  F  F14  1  0.984  0.148  0.233  1.0
  F  F15  1  0.658  0.597  0.578  1.0
  F  F16  1  0.038  0.708  0.680  1.0
  F  F17  1  0.429  0.477  0.460  1.0
  F  F18  1  0.653  0.140  0.132  1.0
[/CIF]
.