The compound described by MgFe6(O2F)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a distorted rectangular see-saw-like geometry to one O(5), one O(6), one F(1), and one F(4) atom. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3); one O(5); two equivalent O(1,7); one F(1); and one F(4) atom to form distorted FeO4F2 octahedra that share corners with four equivalent Fe(4)O4F2 octahedra, corners with four equivalent Fe(5)O3F2 trigonal bipyramids, and  an edgeedge with one Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 48-73°. In the second Fe site, Fe(2) is bonded to two equivalent O(1,7); two equivalent O(2,8); one F(2); and one F(3) atom to form FeO4F2 octahedra that share corners with four equivalent Fe(4)O4F2 octahedra, corners with four equivalent Fe(6)O3F2 trigonal bipyramids,  an edgeedge with one Fe(1)O4F2 octahedra, and  an edgeedge with one Fe(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 41-54°. In the third Fe site, Fe(3) is bonded to one O(4); one O(6); and two equivalent O(2,8) atoms to form FeO4 tetrahedra that share  a cornercorner with one Fe(5)O3F2 trigonal bipyramid, corners with three equivalent Fe(6)O3F2 trigonal bipyramids, and  an edgeedge with one Fe(2)O4F2 octahedra. In the fourth Fe site, Fe(4) is bonded to one O(3); one O(5); two equivalent O(1,7); one F(2); and one F(3) atom to form FeO4F2 octahedra that share corners with four equivalent Fe(1)O4F2 octahedra, corners with four equivalent Fe(2)O4F2 octahedra,  an edgeedge with one Fe(5)O3F2 trigonal bipyramid, and  an edgeedge with one Fe(6)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 41-73°. In the fifth Fe site, Fe(5) is bonded to one O(3), one O(4), one O(5), one F(1), and one F(4) atom to form distorted FeO3F2 trigonal bipyramids that share corners with four equivalent Fe(1)O4F2 octahedra,  a cornercorner with one Fe(3)O4 tetrahedra, and  an edgeedge with one Fe(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 11-62°. In the sixth Fe site, Fe(6) is bonded to one O(6); two equivalent O(2,8); one F(2); and one F(3) atom to form distorted FeO3F2 trigonal bipyramids that share corners with four equivalent Fe(2)O4F2 octahedra, corners with three equivalent Fe(3)O4 tetrahedra, and  an edgeedge with one Fe(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. There are six inequivalent O sites. In the first O site, O(1,7) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(4) atom. In the second O site, O(2,8) is bonded in a distorted trigonal planar geometry to one Fe(2), 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 Fe(1), one Fe(4), and one Fe(5) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Fe(3) and one Fe(5) atom. In the fifth O site, O(5) is bonded in a square co-planar geometry to one Mg(1), one Fe(1), one Fe(4), and one Fe(5) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Mg(1), one Fe(3), and one Fe(6) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(1), and one Fe(5) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(4), and one Fe(6) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Fe(2), one Fe(4), and one Fe(6) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(1), and one Fe(5) atom. is represented by the CIF card [CIF]
data_MgFe6(O2F)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.704
_cell_length_b   4.704
_cell_length_c   10.789
_cell_angle_alpha   96.374
_cell_angle_beta   96.352
_cell_angle_gamma   88.260
_symmetry_Int_Tables_number   1
_cell_volume   235.778
_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  0.750  0.747  0.800  1.0
  Fe  Fe1  1  0.966  0.965  0.051  1.0
  Fe  Fe2  1  0.045  0.044  0.322  1.0
  Fe  Fe3  1  0.054  0.053  0.593  1.0
  Fe  Fe4  1  0.500  0.499  0.157  1.0
  Fe  Fe5  1  0.380  0.378  0.891  1.0
  Fe  Fe6  1  0.595  0.595  0.469  1.0
  O  O7  1  0.203  0.797  0.181  1.0
  O  O8  1  0.262  0.852  0.466  1.0
  O  O9  1  0.256  0.255  0.033  1.0
  O  O10  1  0.272  0.273  0.722  1.0
  O  O11  1  0.659  0.658  0.986  1.0
  O  O12  1  0.778  0.777  0.625  1.0
  O  O13  1  0.797  0.202  0.181  1.0
  O  O14  1  0.852  0.261  0.466  1.0
  F  F15  1  0.139  0.748  0.876  1.0
  F  F16  1  0.346  0.346  0.324  1.0
  F  F17  1  0.730  0.730  0.317  1.0
  F  F18  1  0.748  0.138  0.876  1.0
[/CIF]
.
The compound described by MgFe6(O2F)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a distorted rectangular see-saw-like geometry to one O(5), one O(6), one F(1), and one F(4) atom. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3); one O(5); two equivalent O(1,7); one F(1); and one F(4) atom to form distorted FeO4F2 octahedra that share corners with four equivalent Fe(4)O4F2 octahedra, corners with four equivalent Fe(5)O3F2 trigonal bipyramids, and  an edgeedge with one Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 48-73°. In the second Fe site, Fe(2) is bonded to two equivalent O(1,7); two equivalent O(2,8); one F(2); and one F(3) atom to form FeO4F2 octahedra that share corners with four equivalent Fe(4)O4F2 octahedra, corners with four equivalent Fe(6)O3F2 trigonal bipyramids,  an edgeedge with one Fe(1)O4F2 octahedra, and  an edgeedge with one Fe(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 41-54°. In the third Fe site, Fe(3) is bonded to one O(4); one O(6); and two equivalent O(2,8) atoms to form FeO4 tetrahedra that share  a cornercorner with one Fe(5)O3F2 trigonal bipyramid, corners with three equivalent Fe(6)O3F2 trigonal bipyramids, and  an edgeedge with one Fe(2)O4F2 octahedra. In the fourth Fe site, Fe(4) is bonded to one O(3); one O(5); two equivalent O(1,7); one F(2); and one F(3) atom to form FeO4F2 octahedra that share corners with four equivalent Fe(1)O4F2 octahedra, corners with four equivalent Fe(2)O4F2 octahedra,  an edgeedge with one Fe(5)O3F2 trigonal bipyramid, and  an edgeedge with one Fe(6)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 41-73°. In the fifth Fe site, Fe(5) is bonded to one O(3), one O(4), one O(5), one F(1), and one F(4) atom to form distorted FeO3F2 trigonal bipyramids that share corners with four equivalent Fe(1)O4F2 octahedra,  a cornercorner with one Fe(3)O4 tetrahedra, and  an edgeedge with one Fe(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 11-62°. In the sixth Fe site, Fe(6) is bonded to one O(6); two equivalent O(2,8); one F(2); and one F(3) atom to form distorted FeO3F2 trigonal bipyramids that share corners with four equivalent Fe(2)O4F2 octahedra, corners with three equivalent Fe(3)O4 tetrahedra, and  an edgeedge with one Fe(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. There are six inequivalent O sites. In the first O site, O(1,7) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(4) atom. In the second O site, O(2,8) is bonded in a distorted trigonal planar geometry to one Fe(2), 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 Fe(1), one Fe(4), and one Fe(5) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Fe(3) and one Fe(5) atom. In the fifth O site, O(5) is bonded in a square co-planar geometry to one Mg(1), one Fe(1), one Fe(4), and one Fe(5) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Mg(1), one Fe(3), and one Fe(6) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(1), and one Fe(5) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(4), and one Fe(6) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Fe(2), one Fe(4), and one Fe(6) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(1), and one Fe(5) atom. is represented by the CIF card [CIF]
data_MgFe6(O2F)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.704
_cell_length_b   4.704
_cell_length_c   10.789
_cell_angle_alpha   96.374
_cell_angle_beta   96.352
_cell_angle_gamma   88.260
_symmetry_Int_Tables_number   1
_cell_volume   235.778
_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  0.750  0.747  0.800  1.0
  Fe  Fe1  1  0.966  0.965  0.051  1.0
  Fe  Fe2  1  0.045  0.044  0.322  1.0
  Fe  Fe3  1  0.054  0.053  0.593  1.0
  Fe  Fe4  1  0.500  0.499  0.157  1.0
  Fe  Fe5  1  0.380  0.378  0.891  1.0
  Fe  Fe6  1  0.595  0.595  0.469  1.0
  O  O7  1  0.203  0.797  0.181  1.0
  O  O8  1  0.262  0.852  0.466  1.0
  O  O9  1  0.256  0.255  0.033  1.0
  O  O10  1  0.272  0.273  0.722  1.0
  O  O11  1  0.659  0.658  0.986  1.0
  O  O12  1  0.778  0.777  0.625  1.0
  O  O13  1  0.797  0.202  0.181  1.0
  O  O14  1  0.852  0.261  0.466  1.0
  F  F15  1  0.139  0.748  0.876  1.0
  F  F16  1  0.346  0.346  0.324  1.0
  F  F17  1  0.730  0.730  0.317  1.0
  F  F18  1  0.748  0.138  0.876  1.0
[/CIF]
.