The compound described by MgFe8(O7F)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(12), one O(5), and one O(6) atom. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one O(1), one O(12), one O(3), one O(9), and one F(2) atom. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(12), one O(13), and one O(4) atom. In the third Fe site, Fe(3) is bonded to one O(13), one O(14), one O(2), one O(4), and one O(7) atom to form distorted FeO5 trigonal bipyramids that share corners with three equivalent Fe(6)O5F octahedra, corners with three equivalent Fe(8)O5F octahedra, and  an edgeedge with one Fe(4)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles range from 46-49°. In the fourth Fe site, Fe(4) is bonded to one O(14), one O(2), one O(3), one O(8), and one F(2) atom to form distorted FeO4F trigonal bipyramids that share corners with three equivalent Fe(6)O5F octahedra, corners with three equivalent Fe(7)O5F octahedra, and  an edgeedge with one Fe(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 42-56°. 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 edge-sharing FeO6 octahedra. In the sixth Fe site, Fe(6) is bonded to one O(11), one O(14), one O(2), one O(7), one O(8), and one F(1) atom to form FeO5F octahedra that share corners with three equivalent Fe(4)O4F trigonal bipyramids, corners with three equivalent Fe(3)O5 trigonal bipyramids,  an edgeedge with one Fe(7)O5F octahedra, and  an edgeedge with one Fe(8)O5F octahedra. In the seventh Fe site, Fe(7) is bonded to one O(11), one O(3), one O(5), one O(8), one O(9), and one F(2) atom to form FeO5F octahedra that share corners with three equivalent Fe(4)O4F trigonal bipyramids,  an edgeedge with one Fe(6)O5F octahedra, 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 three equivalent Fe(3)O5 trigonal bipyramids,  an edgeedge with one Fe(6)O5F octahedra, and  an edgeedge with one Fe(5)O6 octahedra. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), 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 Fe(3), one Fe(4), and one Fe(6) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(1), one Fe(4), 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 T-shaped geometry to one Mg(1), one Fe(5), and one Fe(7) atom. In the sixth O site, O(6) is bonded in a T-shaped geometry to one Mg(1), one Fe(5), and one Fe(8) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Fe(3), one Fe(6), and one Fe(8) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Fe(4), one Fe(6), and one Fe(7) atom. 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 3-coordinate geometry to one Fe(2), one Fe(5), and one Fe(8) atom. In the eleventh O site, O(11) is bonded in a water-like geometry to one Fe(6) and one Fe(7) atom. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Mg(1), 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 trigonal planar 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 an L-shaped geometry to one Fe(6) and one Fe(8) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(7) atom. is represented by the CIF file [CIF]
data_MgFe8(O7F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.167
_cell_length_b   5.187
_cell_length_c   11.634
_cell_angle_alpha   90.652
_cell_angle_beta   90.481
_cell_angle_gamma   77.675
_symmetry_Int_Tables_number   1
_cell_volume   304.571
_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
  Mg  Mg0  1  0.194  0.189  0.121  1.0
  Fe  Fe1  1  0.914  0.893  0.994  1.0
  Fe  Fe2  1  0.915  0.911  0.262  1.0
  Fe  Fe3  1  0.075  0.071  0.497  1.0
  Fe  Fe4  1  0.089  0.071  0.748  1.0
  Fe  Fe5  1  0.528  0.521  0.125  1.0
  Fe  Fe6  1  0.491  0.481  0.626  1.0
  Fe  Fe7  1  0.465  0.513  0.873  1.0
  Fe  Fe8  1  0.494  0.490  0.377  1.0
  O  O9  1  0.181  0.811  0.127  1.0
  O  O10  1  0.221  0.836  0.620  1.0
  O  O11  1  0.175  0.826  0.876  1.0
  O  O12  1  0.194  0.812  0.378  1.0
  O  O13  1  0.348  0.363  0.004  1.0
  O  O14  1  0.364  0.355  0.238  1.0
  O  O15  1  0.327  0.319  0.500  1.0
  O  O16  1  0.314  0.322  0.756  1.0
  O  O17  1  0.674  0.668  0.998  1.0
  O  O18  1  0.683  0.673  0.248  1.0
  O  O19  1  0.630  0.639  0.759  1.0
  O  O20  1  0.815  0.172  0.121  1.0
  O  O21  1  0.818  0.190  0.378  1.0
  O  O22  1  0.843  0.216  0.624  1.0
  F  F23  1  0.665  0.656  0.500  1.0
  F  F24  1  0.792  0.183  0.875  1.0
[/CIF]
.
The compound described by MgFe8(O7F)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(12), one O(5), and one O(6) atom. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one O(1), one O(12), one O(3), one O(9), and one F(2) atom. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(12), one O(13), and one O(4) atom. In the third Fe site, Fe(3) is bonded to one O(13), one O(14), one O(2), one O(4), and one O(7) atom to form distorted FeO5 trigonal bipyramids that share corners with three equivalent Fe(6)O5F octahedra, corners with three equivalent Fe(8)O5F octahedra, and  an edgeedge with one Fe(4)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles range from 46-49°. In the fourth Fe site, Fe(4) is bonded to one O(14), one O(2), one O(3), one O(8), and one F(2) atom to form distorted FeO4F trigonal bipyramids that share corners with three equivalent Fe(6)O5F octahedra, corners with three equivalent Fe(7)O5F octahedra, and  an edgeedge with one Fe(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 42-56°. 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 edge-sharing FeO6 octahedra. In the sixth Fe site, Fe(6) is bonded to one O(11), one O(14), one O(2), one O(7), one O(8), and one F(1) atom to form FeO5F octahedra that share corners with three equivalent Fe(4)O4F trigonal bipyramids, corners with three equivalent Fe(3)O5 trigonal bipyramids,  an edgeedge with one Fe(7)O5F octahedra, and  an edgeedge with one Fe(8)O5F octahedra. In the seventh Fe site, Fe(7) is bonded to one O(11), one O(3), one O(5), one O(8), one O(9), and one F(2) atom to form FeO5F octahedra that share corners with three equivalent Fe(4)O4F trigonal bipyramids,  an edgeedge with one Fe(6)O5F octahedra, 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 three equivalent Fe(3)O5 trigonal bipyramids,  an edgeedge with one Fe(6)O5F octahedra, and  an edgeedge with one Fe(5)O6 octahedra. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), 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 Fe(3), one Fe(4), and one Fe(6) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(1), one Fe(4), 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 T-shaped geometry to one Mg(1), one Fe(5), and one Fe(7) atom. In the sixth O site, O(6) is bonded in a T-shaped geometry to one Mg(1), one Fe(5), and one Fe(8) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Fe(3), one Fe(6), and one Fe(8) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Fe(4), one Fe(6), and one Fe(7) atom. 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 3-coordinate geometry to one Fe(2), one Fe(5), and one Fe(8) atom. In the eleventh O site, O(11) is bonded in a water-like geometry to one Fe(6) and one Fe(7) atom. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Mg(1), 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 trigonal planar 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 an L-shaped geometry to one Fe(6) and one Fe(8) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(7) atom. is represented by the CIF file [CIF]
data_MgFe8(O7F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.167
_cell_length_b   5.187
_cell_length_c   11.634
_cell_angle_alpha   90.652
_cell_angle_beta   90.481
_cell_angle_gamma   77.675
_symmetry_Int_Tables_number   1
_cell_volume   304.571
_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
  Mg  Mg0  1  0.194  0.189  0.121  1.0
  Fe  Fe1  1  0.914  0.893  0.994  1.0
  Fe  Fe2  1  0.915  0.911  0.262  1.0
  Fe  Fe3  1  0.075  0.071  0.497  1.0
  Fe  Fe4  1  0.089  0.071  0.748  1.0
  Fe  Fe5  1  0.528  0.521  0.125  1.0
  Fe  Fe6  1  0.491  0.481  0.626  1.0
  Fe  Fe7  1  0.465  0.513  0.873  1.0
  Fe  Fe8  1  0.494  0.490  0.377  1.0
  O  O9  1  0.181  0.811  0.127  1.0
  O  O10  1  0.221  0.836  0.620  1.0
  O  O11  1  0.175  0.826  0.876  1.0
  O  O12  1  0.194  0.812  0.378  1.0
  O  O13  1  0.348  0.363  0.004  1.0
  O  O14  1  0.364  0.355  0.238  1.0
  O  O15  1  0.327  0.319  0.500  1.0
  O  O16  1  0.314  0.322  0.756  1.0
  O  O17  1  0.674  0.668  0.998  1.0
  O  O18  1  0.683  0.673  0.248  1.0
  O  O19  1  0.630  0.639  0.759  1.0
  O  O20  1  0.815  0.172  0.121  1.0
  O  O21  1  0.818  0.190  0.378  1.0
  O  O22  1  0.843  0.216  0.624  1.0
  F  F23  1  0.665  0.656  0.500  1.0
  F  F24  1  0.792  0.183  0.875  1.0
[/CIF]
.