The material described by CaFe6(OF2)4 crystallizes in the triclinic P1 space group. Ca(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), one F(2), one F(3), 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), and one F(5) atom to form FeO3F2 trigonal bipyramids that share  a cornercorner with one Fe(3)OF5 octahedra, corners with two equivalent Fe(6)O2F4 octahedra, corners with three equivalent Fe(2)OF5 octahedra, and  a cornercorner with one Fe(5)O2F2 tetrahedra. The corner-sharing octahedral tilt angles range from 43-57°. 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 two equivalent Fe(5)O2F2 tetrahedra, corners with three equivalent Fe(1)O3F2 trigonal bipyramids,  an edgeedge with one Fe(6)O2F4 octahedra, and  an edgeedge with one Fe(3)OF5 octahedra. In the third Fe site, Fe(3) is bonded to one O(1), one F(2), one F(3), one F(5), one F(6), and one F(7) atom to form FeOF5 octahedra that share corners with two equivalent Fe(5)O2F2 tetrahedra,  a cornercorner with one Fe(1)O3F2 trigonal bipyramid,  an edgeedge with one Fe(6)O2F4 octahedra, and  an edgeedge with one Fe(2)OF5 octahedra. In the fourth Fe site, Fe(4) is bonded in a 4-coordinate geometry to one O(1), one O(3), one O(4), and one F(4) atom. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(2), one F(2), and one F(8) atom to form FeO2F2 tetrahedra that share  a cornercorner with one Fe(6)O2F4 octahedra, corners with two equivalent Fe(2)OF5 octahedra, corners with two equivalent Fe(3)OF5 octahedra, and  a cornercorner with one Fe(1)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 39-73°. 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)O2F2 tetrahedra, corners with two equivalent Fe(1)O3F2 trigonal bipyramids,  an edgeedge with one Fe(2)OF5 octahedra, and  an edgeedge with one Fe(3)OF5 octahedra. 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 distorted edge-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 distorted edge-sharing OCaFe3 trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(6) atom. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one Fe(2) atom. In the second F site, F(2) is bonded in a 3-coordinate 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(6) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(4), and one Fe(6) atom. In the fifth F site, F(5) is bonded in a distorted T-shaped 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 distorted T-shaped 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 trigonal planar 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   9.066
_cell_length_b   6.080
_cell_length_c   6.171
_cell_angle_alpha   64.403
_cell_angle_beta   64.586
_cell_angle_gamma   60.305
_symmetry_Int_Tables_number   1
_cell_volume   256.220
_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  0.246  0.293  0.683  1.0
  Fe  Fe1  1  0.797  0.634  0.665  1.0
  Fe  Fe2  1  0.682  0.360  0.297  1.0
  Fe  Fe3  1  0.355  0.706  0.666  1.0
  Fe  Fe4  1  0.098  0.288  0.342  1.0
  Fe  Fe5  1  0.536  0.985  0.108  1.0
  Fe  Fe6  1  0.984  0.958  0.022  1.0
  O  O7  1  0.331  0.054  0.409  1.0
  O  O8  1  0.697  0.665  0.997  1.0
  O  O9  1  0.982  0.279  0.735  1.0
  O  O10  1  0.964  0.674  0.323  1.0
  F  F11  1  0.652  0.034  0.576  1.0
  F  F12  1  0.364  0.335  0.917  1.0
  F  F13  1  0.248  0.885  0.954  1.0
  F  F14  1  0.962  0.176  0.235  1.0
  F  F15  1  0.640  0.559  0.575  1.0
  F  F16  1  0.080  0.732  0.795  1.0
  F  F17  1  0.405  0.529  0.400  1.0
  F  F18  1  0.719  0.123  0.074  1.0
[/CIF]
.
The material described by CaFe6(OF2)4 crystallizes in the triclinic P1 space group. Ca(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), one F(2), one F(3), 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), and one F(5) atom to form FeO3F2 trigonal bipyramids that share  a cornercorner with one Fe(3)OF5 octahedra, corners with two equivalent Fe(6)O2F4 octahedra, corners with three equivalent Fe(2)OF5 octahedra, and  a cornercorner with one Fe(5)O2F2 tetrahedra. The corner-sharing octahedral tilt angles range from 43-57°. 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 two equivalent Fe(5)O2F2 tetrahedra, corners with three equivalent Fe(1)O3F2 trigonal bipyramids,  an edgeedge with one Fe(6)O2F4 octahedra, and  an edgeedge with one Fe(3)OF5 octahedra. In the third Fe site, Fe(3) is bonded to one O(1), one F(2), one F(3), one F(5), one F(6), and one F(7) atom to form FeOF5 octahedra that share corners with two equivalent Fe(5)O2F2 tetrahedra,  a cornercorner with one Fe(1)O3F2 trigonal bipyramid,  an edgeedge with one Fe(6)O2F4 octahedra, and  an edgeedge with one Fe(2)OF5 octahedra. In the fourth Fe site, Fe(4) is bonded in a 4-coordinate geometry to one O(1), one O(3), one O(4), and one F(4) atom. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(2), one F(2), and one F(8) atom to form FeO2F2 tetrahedra that share  a cornercorner with one Fe(6)O2F4 octahedra, corners with two equivalent Fe(2)OF5 octahedra, corners with two equivalent Fe(3)OF5 octahedra, and  a cornercorner with one Fe(1)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 39-73°. 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)O2F2 tetrahedra, corners with two equivalent Fe(1)O3F2 trigonal bipyramids,  an edgeedge with one Fe(2)OF5 octahedra, and  an edgeedge with one Fe(3)OF5 octahedra. 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 distorted edge-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 distorted edge-sharing OCaFe3 trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(6) atom. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one Fe(2) atom. In the second F site, F(2) is bonded in a 3-coordinate 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(6) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(4), and one Fe(6) atom. In the fifth F site, F(5) is bonded in a distorted T-shaped 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 distorted T-shaped 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 trigonal planar 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   9.066
_cell_length_b   6.080
_cell_length_c   6.171
_cell_angle_alpha   64.403
_cell_angle_beta   64.586
_cell_angle_gamma   60.305
_symmetry_Int_Tables_number   1
_cell_volume   256.220
_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  0.246  0.293  0.683  1.0
  Fe  Fe1  1  0.797  0.634  0.665  1.0
  Fe  Fe2  1  0.682  0.360  0.297  1.0
  Fe  Fe3  1  0.355  0.706  0.666  1.0
  Fe  Fe4  1  0.098  0.288  0.342  1.0
  Fe  Fe5  1  0.536  0.985  0.108  1.0
  Fe  Fe6  1  0.984  0.958  0.022  1.0
  O  O7  1  0.331  0.054  0.409  1.0
  O  O8  1  0.697  0.665  0.997  1.0
  O  O9  1  0.982  0.279  0.735  1.0
  O  O10  1  0.964  0.674  0.323  1.0
  F  F11  1  0.652  0.034  0.576  1.0
  F  F12  1  0.364  0.335  0.917  1.0
  F  F13  1  0.248  0.885  0.954  1.0
  F  F14  1  0.962  0.176  0.235  1.0
  F  F15  1  0.640  0.559  0.575  1.0
  F  F16  1  0.080  0.732  0.795  1.0
  F  F17  1  0.405  0.529  0.400  1.0
  F  F18  1  0.719  0.123  0.074  1.0
[/CIF]
.