The structure described by CaFe8(O7F)2 crystallizes in the triclinic P1 space group. Ca(1) is bonded in a 7-coordinate geometry to one O(2), one O(3), two equivalent O(11), two equivalent O(8), and one F(2) atom. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(12), one O(3), one O(5), and one O(9) atom to form FeO5 square pyramids that share corners with four equivalent Fe(5)O6 octahedra, corners with three equivalent Fe(7)O4F trigonal bipyramids, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-56°. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(12), one O(13), one O(4), and one O(6) atom to form FeO6 octahedra that share corners with four equivalent Fe(8)O5F octahedra, corners with four equivalent Fe(5)O6 octahedra,  an edgeedge with one Fe(3)O5F octahedra, and  an edgeedge with one Fe(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 46-55°. In the third Fe site, Fe(3) is bonded to one O(13), one O(14), one O(2), one O(4), one O(7), and one F(1) atom to form FeO5F octahedra that share corners with four equivalent Fe(8)O5F octahedra, corners with four equivalent Fe(6)O4F trigonal bipyramids, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-48°. In the fourth Fe site, Fe(4) is bonded in a 5-coordinate geometry to one O(11), one O(14), two equivalent O(8), and one F(2) atom. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(10), one O(12), one O(5), one O(6), and one O(9) atom to form FeO6 octahedra that share corners with four equivalent Fe(2)O6 octahedra, corners with four equivalent Fe(1)O5 square pyramids,  an edgeedge with one Fe(8)O5F octahedra, and  an edgeedge with one Fe(7)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles range from 46-50°. In the sixth Fe site, Fe(6) is bonded to one O(14), one O(2), one O(7), one O(8), and one F(1) atom to form a mixture of distorted edge and corner-sharing FeO4F trigonal bipyramids. The corner-sharing octahedral tilt angles range from 42-63°. In the seventh Fe site, Fe(7) is bonded to one O(11), one O(3), one O(5), one O(9), and one F(2) atom to form distorted FeO4F trigonal bipyramids that share corners with three equivalent Fe(1)O5 square pyramids and  an edgeedge with one Fe(5)O6 octahedra. In the eighth Fe site, Fe(8) is bonded to one O(10), one O(13), one O(4), one O(6), one O(7), and one F(1) atom to form FeO5F octahedra that share corners with four equivalent Fe(3)O5F octahedra, corners with four equivalent Fe(2)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra, and  an edgeedge with one Fe(6)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles range from 44-55°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(5) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ca(1), one Fe(3), and one Fe(6) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ca(1), one Fe(1), and one Fe(7) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(8) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(5), and one Fe(7) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(5), and one Fe(8) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Fe(3), one Fe(6), and one Fe(8) atom. In the eighth O site, O(8) is bonded to two equivalent Ca(1), one Fe(6), and two equivalent Fe(4) atoms to form distorted corner-sharing OCa2Fe3 trigonal bipyramids. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(5), and one Fe(7) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(5), and one Fe(8) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca(1), one Fe(4), and one Fe(7) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(5) atom. In the thirteenth O site, O(13) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(8) atom. In the fourteenth O site, O(14) is bonded in a distorted T-shaped geometry to one Fe(3), one Fe(4), and one Fe(6) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Fe(3), one Fe(6), and one Fe(8) atom. In the second F site, F(2) is bonded in a distorted L-shaped geometry to one Ca(1), one Fe(4), and one Fe(7) atom. is represented by the CIF card [CIF]
data_CaFe8(O7F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.618
_cell_length_b   4.627
_cell_length_c   13.717
_cell_angle_alpha   88.095
_cell_angle_beta   83.530
_cell_angle_gamma   89.101
_symmetry_Int_Tables_number   1
_cell_volume   291.054
_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  0.193  0.823  0.758  1.0
  Fe  Fe1  1  0.101  0.984  0.039  1.0
  Fe  Fe2  1  0.027  0.966  0.257  1.0
  Fe  Fe3  1  0.979  0.965  0.483  1.0
  Fe  Fe4  1  0.717  0.315  0.729  1.0
  Fe  Fe5  1  0.559  0.473  0.140  1.0
  Fe  Fe6  1  0.383  0.424  0.576  1.0
  Fe  Fe7  1  0.583  0.572  0.927  1.0
  Fe  Fe8  1  0.497  0.455  0.354  1.0
  O  O9  1  0.254  0.778  0.148  1.0
  O  O10  1  0.150  0.761  0.590  1.0
  O  O11  1  0.263  0.831  0.920  1.0
  O  O12  1  0.191  0.762  0.365  1.0
  O  O13  1  0.385  0.303  0.026  1.0
  O  O14  1  0.336  0.264  0.248  1.0
  O  O15  1  0.282  0.258  0.464  1.0
  O  O16  1  0.285  0.319  0.718  1.0
  O  O17  1  0.784  0.697  0.030  1.0
  O  O18  1  0.724  0.659  0.252  1.0
  O  O19  1  0.698  0.692  0.780  1.0
  O  O20  1  0.868  0.170  0.143  1.0
  O  O21  1  0.806  0.155  0.366  1.0
  O  O22  1  0.755  0.205  0.596  1.0
  F  F23  1  0.663  0.665  0.478  1.0
  F  F24  1  0.794  0.200  0.863  1.0
[/CIF]
.
The structure described by CaFe8(O7F)2 crystallizes in the triclinic P1 space group. Ca(1) is bonded in a 7-coordinate geometry to one O(2), one O(3), two equivalent O(11), two equivalent O(8), and one F(2) atom. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(12), one O(3), one O(5), and one O(9) atom to form FeO5 square pyramids that share corners with four equivalent Fe(5)O6 octahedra, corners with three equivalent Fe(7)O4F trigonal bipyramids, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-56°. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(12), one O(13), one O(4), and one O(6) atom to form FeO6 octahedra that share corners with four equivalent Fe(8)O5F octahedra, corners with four equivalent Fe(5)O6 octahedra,  an edgeedge with one Fe(3)O5F octahedra, and  an edgeedge with one Fe(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 46-55°. In the third Fe site, Fe(3) is bonded to one O(13), one O(14), one O(2), one O(4), one O(7), and one F(1) atom to form FeO5F octahedra that share corners with four equivalent Fe(8)O5F octahedra, corners with four equivalent Fe(6)O4F trigonal bipyramids, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-48°. In the fourth Fe site, Fe(4) is bonded in a 5-coordinate geometry to one O(11), one O(14), two equivalent O(8), and one F(2) atom. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(10), one O(12), one O(5), one O(6), and one O(9) atom to form FeO6 octahedra that share corners with four equivalent Fe(2)O6 octahedra, corners with four equivalent Fe(1)O5 square pyramids,  an edgeedge with one Fe(8)O5F octahedra, and  an edgeedge with one Fe(7)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles range from 46-50°. In the sixth Fe site, Fe(6) is bonded to one O(14), one O(2), one O(7), one O(8), and one F(1) atom to form a mixture of distorted edge and corner-sharing FeO4F trigonal bipyramids. The corner-sharing octahedral tilt angles range from 42-63°. In the seventh Fe site, Fe(7) is bonded to one O(11), one O(3), one O(5), one O(9), and one F(2) atom to form distorted FeO4F trigonal bipyramids that share corners with three equivalent Fe(1)O5 square pyramids and  an edgeedge with one Fe(5)O6 octahedra. In the eighth Fe site, Fe(8) is bonded to one O(10), one O(13), one O(4), one O(6), one O(7), and one F(1) atom to form FeO5F octahedra that share corners with four equivalent Fe(3)O5F octahedra, corners with four equivalent Fe(2)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra, and  an edgeedge with one Fe(6)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles range from 44-55°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(5) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ca(1), one Fe(3), and one Fe(6) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ca(1), one Fe(1), and one Fe(7) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(8) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(5), and one Fe(7) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(5), and one Fe(8) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Fe(3), one Fe(6), and one Fe(8) atom. In the eighth O site, O(8) is bonded to two equivalent Ca(1), one Fe(6), and two equivalent Fe(4) atoms to form distorted corner-sharing OCa2Fe3 trigonal bipyramids. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(5), and one Fe(7) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(5), and one Fe(8) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca(1), one Fe(4), and one Fe(7) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(5) atom. In the thirteenth O site, O(13) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(8) atom. In the fourteenth O site, O(14) is bonded in a distorted T-shaped geometry to one Fe(3), one Fe(4), and one Fe(6) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Fe(3), one Fe(6), and one Fe(8) atom. In the second F site, F(2) is bonded in a distorted L-shaped geometry to one Ca(1), one Fe(4), and one Fe(7) atom. is represented by the CIF card [CIF]
data_CaFe8(O7F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.618
_cell_length_b   4.627
_cell_length_c   13.717
_cell_angle_alpha   88.095
_cell_angle_beta   83.530
_cell_angle_gamma   89.101
_symmetry_Int_Tables_number   1
_cell_volume   291.054
_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  0.193  0.823  0.758  1.0
  Fe  Fe1  1  0.101  0.984  0.039  1.0
  Fe  Fe2  1  0.027  0.966  0.257  1.0
  Fe  Fe3  1  0.979  0.965  0.483  1.0
  Fe  Fe4  1  0.717  0.315  0.729  1.0
  Fe  Fe5  1  0.559  0.473  0.140  1.0
  Fe  Fe6  1  0.383  0.424  0.576  1.0
  Fe  Fe7  1  0.583  0.572  0.927  1.0
  Fe  Fe8  1  0.497  0.455  0.354  1.0
  O  O9  1  0.254  0.778  0.148  1.0
  O  O10  1  0.150  0.761  0.590  1.0
  O  O11  1  0.263  0.831  0.920  1.0
  O  O12  1  0.191  0.762  0.365  1.0
  O  O13  1  0.385  0.303  0.026  1.0
  O  O14  1  0.336  0.264  0.248  1.0
  O  O15  1  0.282  0.258  0.464  1.0
  O  O16  1  0.285  0.319  0.718  1.0
  O  O17  1  0.784  0.697  0.030  1.0
  O  O18  1  0.724  0.659  0.252  1.0
  O  O19  1  0.698  0.692  0.780  1.0
  O  O20  1  0.868  0.170  0.143  1.0
  O  O21  1  0.806  0.155  0.366  1.0
  O  O22  1  0.755  0.205  0.596  1.0
  F  F23  1  0.663  0.665  0.478  1.0
  F  F24  1  0.794  0.200  0.863  1.0
[/CIF]
.