The 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(3), one O(4), 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), and one F(5) atom to form FeO3F tetrahedra that share corners with two equivalent Fe(6)O2F4 octahedra, corners with two equivalent Fe(2)OF5 octahedra,  a cornercorner with one Fe(5)O2F3 square pyramid,  a cornercorner with one Fe(3)OF4 trigonal bipyramid, and  an edgeedge with one Fe(4)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 46-63°. 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 FeOF5 octahedra that share corners with three equivalent Fe(5)O2F3 square pyramids, corners with two equivalent Fe(1)O3F tetrahedra,  a cornercorner with one Fe(4)O3F2 trigonal bipyramid,  a cornercorner with one Fe(3)OF4 trigonal bipyramid, and  an edgeedge with one Fe(6)O2F4 octahedra. 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(6) atom to form distorted FeOF4 trigonal bipyramids that share  a cornercorner with one Fe(2)OF5 octahedra, corners with two equivalent Fe(5)O2F3 square pyramids,  a cornercorner with one Fe(1)O3F tetrahedra, corners with two equivalent Fe(4)O3F2 trigonal bipyramids, and  an edgeedge with one Fe(6)O2F4 octahedra. The corner-sharing octahedral tilt angles are 83°. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(3), one O(4), one F(2), and one F(7) atom to form distorted FeO3F2 trigonal bipyramids that share  a cornercorner with one Fe(2)OF5 octahedra, corners with two equivalent Fe(6)O2F4 octahedra, corners with two equivalent Fe(3)OF4 trigonal bipyramids,  an edgeedge with one Fe(5)O2F3 square pyramid, and  an edgeedge with one Fe(1)O3F tetrahedra. The corner-sharing octahedral tilt angles range from 51-54°. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(2), one F(1), one F(2), and one F(8) atom to form distorted FeO2F3 square pyramids that share  a cornercorner with one Fe(6)O2F4 octahedra, corners with three equivalent Fe(2)OF5 octahedra,  a cornercorner with one Fe(1)O3F tetrahedra, corners with two equivalent Fe(3)OF4 trigonal bipyramids, and  an edgeedge with one Fe(4)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 29-65°. In the sixth Fe site, Fe(6) is bonded to one O(3), one O(4), one F(3), one F(4), one F(6), and one F(8) atom to form FeO2F4 octahedra that share  a cornercorner with one Fe(5)O2F3 square pyramid, corners with two equivalent Fe(1)O3F tetrahedra, corners with two equivalent Fe(4)O3F2 trigonal bipyramids,  an edgeedge with one Fe(2)OF5 octahedra, and  an edgeedge with one Fe(3)OF4 trigonal bipyramid. 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 a mixture of edge and corner-sharing OCaFe3 tetrahedra. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(5) atom. In the third O site, O(3) is bonded to one Ca(1), one Fe(1), one Fe(4), and one Fe(6) atom to form a mixture of distorted edge and corner-sharing OCaFe3 trigonal pyramids. 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 a mixture of distorted edge and corner-sharing OCaFe3 trigonal pyramids. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Fe(2) and one Fe(5) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Fe(3), one Fe(4), and one Fe(5) atom. In the third F site, F(3) is bonded in a T-shaped geometry to one Ca(1), one Fe(3), and one Fe(6) atom. In the fourth F site, F(4) is bonded in a T-shaped geometry to one Ca(1), one Fe(2), and one Fe(6) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar 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(3), and one Fe(6) atom. In the seventh F site, F(7) is bonded in a 2-coordinate geometry to one Ca(1), one Fe(2), and one Fe(4) 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   9.009
_cell_length_b   6.315
_cell_length_c   6.108
_cell_angle_alpha   64.939
_cell_angle_beta   60.108
_cell_angle_gamma   63.017
_symmetry_Int_Tables_number   1
_cell_volume   259.530
_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  0.097  0.931  0.407  1.0
  Fe  Fe1  1  0.812  0.550  0.644  1.0
  Fe  Fe2  1  0.642  0.362  0.288  1.0
  Fe  Fe3  1  0.360  0.720  0.698  1.0
  Fe  Fe4  1  0.204  0.348  0.386  1.0
  Fe  Fe5  1  0.541  0.985  0.016  1.0
  Fe  Fe6  1  0.975  0.970  0.015  1.0
  O  O7  1  0.340  0.000  0.375  1.0
  O  O8  1  0.667  0.635  0.960  1.0
  O  O9  1  0.994  0.233  0.645  1.0
  O  O10  1  0.005  0.673  0.363  1.0
  F  F11  1  0.639  0.099  0.622  1.0
  F  F12  1  0.354  0.405  0.998  1.0
  F  F13  1  0.256  0.923  0.961  1.0
  F  F14  1  0.924  0.225  0.187  1.0
  F  F15  1  0.641  0.581  0.512  1.0
  F  F16  1  0.087  0.717  0.816  1.0
  F  F17  1  0.344  0.468  0.443  1.0
  F  F18  1  0.695  0.093  0.101  1.0
[/CIF]
.
The 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(3), one O(4), 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), and one F(5) atom to form FeO3F tetrahedra that share corners with two equivalent Fe(6)O2F4 octahedra, corners with two equivalent Fe(2)OF5 octahedra,  a cornercorner with one Fe(5)O2F3 square pyramid,  a cornercorner with one Fe(3)OF4 trigonal bipyramid, and  an edgeedge with one Fe(4)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 46-63°. 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 FeOF5 octahedra that share corners with three equivalent Fe(5)O2F3 square pyramids, corners with two equivalent Fe(1)O3F tetrahedra,  a cornercorner with one Fe(4)O3F2 trigonal bipyramid,  a cornercorner with one Fe(3)OF4 trigonal bipyramid, and  an edgeedge with one Fe(6)O2F4 octahedra. 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(6) atom to form distorted FeOF4 trigonal bipyramids that share  a cornercorner with one Fe(2)OF5 octahedra, corners with two equivalent Fe(5)O2F3 square pyramids,  a cornercorner with one Fe(1)O3F tetrahedra, corners with two equivalent Fe(4)O3F2 trigonal bipyramids, and  an edgeedge with one Fe(6)O2F4 octahedra. The corner-sharing octahedral tilt angles are 83°. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(3), one O(4), one F(2), and one F(7) atom to form distorted FeO3F2 trigonal bipyramids that share  a cornercorner with one Fe(2)OF5 octahedra, corners with two equivalent Fe(6)O2F4 octahedra, corners with two equivalent Fe(3)OF4 trigonal bipyramids,  an edgeedge with one Fe(5)O2F3 square pyramid, and  an edgeedge with one Fe(1)O3F tetrahedra. The corner-sharing octahedral tilt angles range from 51-54°. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(2), one F(1), one F(2), and one F(8) atom to form distorted FeO2F3 square pyramids that share  a cornercorner with one Fe(6)O2F4 octahedra, corners with three equivalent Fe(2)OF5 octahedra,  a cornercorner with one Fe(1)O3F tetrahedra, corners with two equivalent Fe(3)OF4 trigonal bipyramids, and  an edgeedge with one Fe(4)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 29-65°. In the sixth Fe site, Fe(6) is bonded to one O(3), one O(4), one F(3), one F(4), one F(6), and one F(8) atom to form FeO2F4 octahedra that share  a cornercorner with one Fe(5)O2F3 square pyramid, corners with two equivalent Fe(1)O3F tetrahedra, corners with two equivalent Fe(4)O3F2 trigonal bipyramids,  an edgeedge with one Fe(2)OF5 octahedra, and  an edgeedge with one Fe(3)OF4 trigonal bipyramid. 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 a mixture of edge and corner-sharing OCaFe3 tetrahedra. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(5) atom. In the third O site, O(3) is bonded to one Ca(1), one Fe(1), one Fe(4), and one Fe(6) atom to form a mixture of distorted edge and corner-sharing OCaFe3 trigonal pyramids. 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 a mixture of distorted edge and corner-sharing OCaFe3 trigonal pyramids. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Fe(2) and one Fe(5) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Fe(3), one Fe(4), and one Fe(5) atom. In the third F site, F(3) is bonded in a T-shaped geometry to one Ca(1), one Fe(3), and one Fe(6) atom. In the fourth F site, F(4) is bonded in a T-shaped geometry to one Ca(1), one Fe(2), and one Fe(6) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar 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(3), and one Fe(6) atom. In the seventh F site, F(7) is bonded in a 2-coordinate geometry to one Ca(1), one Fe(2), and one Fe(4) 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   9.009
_cell_length_b   6.315
_cell_length_c   6.108
_cell_angle_alpha   64.939
_cell_angle_beta   60.108
_cell_angle_gamma   63.017
_symmetry_Int_Tables_number   1
_cell_volume   259.530
_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  0.097  0.931  0.407  1.0
  Fe  Fe1  1  0.812  0.550  0.644  1.0
  Fe  Fe2  1  0.642  0.362  0.288  1.0
  Fe  Fe3  1  0.360  0.720  0.698  1.0
  Fe  Fe4  1  0.204  0.348  0.386  1.0
  Fe  Fe5  1  0.541  0.985  0.016  1.0
  Fe  Fe6  1  0.975  0.970  0.015  1.0
  O  O7  1  0.340  0.000  0.375  1.0
  O  O8  1  0.667  0.635  0.960  1.0
  O  O9  1  0.994  0.233  0.645  1.0
  O  O10  1  0.005  0.673  0.363  1.0
  F  F11  1  0.639  0.099  0.622  1.0
  F  F12  1  0.354  0.405  0.998  1.0
  F  F13  1  0.256  0.923  0.961  1.0
  F  F14  1  0.924  0.225  0.187  1.0
  F  F15  1  0.641  0.581  0.512  1.0
  F  F16  1  0.087  0.717  0.816  1.0
  F  F17  1  0.344  0.468  0.443  1.0
  F  F18  1  0.695  0.093  0.101  1.0
[/CIF]
.