The material described by MgFe6(O2F)4 crystallizes in the monoclinic P2 space group. Mg(1) is bonded to two equivalent O(2) and two equivalent O(4) atoms to form distorted MgO4 trigonal pyramids that share corners with two equivalent Fe(2)O4F2 octahedra, corners with two equivalent Fe(5)O4F2 octahedra, edges with two equivalent Fe(3)O4F2 octahedra, and edges with two equivalent Fe(6)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 63-65°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent F(1) atoms to form a mixture of corner and edge-sharing FeO4F2 octahedra. The corner-sharing octahedral tilt angles range from 40-58°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(2) atoms to form FeO4F2 octahedra that share corners with four equivalent Fe(4)O4F2 octahedra, corners with four equivalent Fe(6)O4F2 octahedra, corners with two equivalent Mg(1)O4 trigonal pyramids,  an edgeedge with one Fe(1)O4F2 octahedra, and  an edgeedge with one Fe(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 40-54°. In the third Fe site, Fe(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with four equivalent Fe(5)O4F2 octahedra, corners with four equivalent Fe(6)O4F2 octahedra,  an edgeedge with one Fe(1)O4F2 octahedra,  an edgeedge with one Fe(2)O4F2 octahedra, and edges with two equivalent Mg(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 45-49°. In the fourth Fe site, Fe(4) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent F(2) atoms to form a mixture of corner and edge-sharing FeO4F2 octahedra. The corner-sharing octahedral tilt angles range from 40-54°. In the fifth Fe site, Fe(5) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with four equivalent Fe(1)O4F2 octahedra, corners with four equivalent Fe(3)O4F2 octahedra, corners with two equivalent Mg(1)O4 trigonal pyramids,  an edgeedge with one Fe(4)O4F2 octahedra, and  an edgeedge with one Fe(6)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 40-58°. In the sixth Fe site, Fe(6) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent F(2) atoms to form FeO4F2 octahedra that share corners with four equivalent Fe(2)O4F2 octahedra, corners with four equivalent Fe(3)O4F2 octahedra,  an edgeedge with one Fe(4)O4F2 octahedra,  an edgeedge with one Fe(5)O4F2 octahedra, and edges with two equivalent Mg(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 47-49°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(2), and one Fe(4) atom. In the second O site, O(2) is bonded to one Mg(1), one Fe(2), one Fe(3), and one Fe(6) atom to form a mixture of distorted corner and edge-sharing OMgFe3 trigonal pyramids. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(4), and one Fe(5) atom. In the fourth O site, O(4) is bonded to one Mg(1), one Fe(3), one Fe(5), and one Fe(6) atom to form a mixture of distorted corner and edge-sharing OMgFe3 trigonal pyramids. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(5) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Fe(2), one Fe(4), and one Fe(6) atom. is represented by the CIF file [CIF]
data_MgFe6(O2F)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.871
_cell_length_b   4.878
_cell_length_c   9.099
_cell_angle_alpha   90.001
_cell_angle_beta   90.001
_cell_angle_gamma   89.894
_symmetry_Int_Tables_number   1
_cell_volume   216.216
_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  0.000  0.500  0.585  1.0
  Fe  Fe1  1  1.000  1.000  0.021  1.0
  Fe  Fe2  1  0.000  0.000  0.323  1.0
  Fe  Fe3  1  0.000  0.000  0.659  1.0
  Fe  Fe4  1  0.500  0.500  0.151  1.0
  Fe  Fe5  1  0.500  0.500  0.847  1.0
  Fe  Fe6  1  0.500  0.500  0.505  1.0
  O  O7  1  0.200  0.800  0.171  1.0
  O  O8  1  0.193  0.798  0.499  1.0
  O  O9  1  0.307  0.304  0.999  1.0
  O  O10  1  0.301  0.305  0.666  1.0
  O  O11  1  0.693  0.696  0.999  1.0
  O  O12  1  0.699  0.695  0.666  1.0
  O  O13  1  0.800  0.200  0.171  1.0
  O  O14  1  0.807  0.202  0.499  1.0
  F  F15  1  0.185  0.805  0.829  1.0
  F  F16  1  0.307  0.314  0.334  1.0
  F  F17  1  0.693  0.686  0.334  1.0
  F  F18  1  0.815  0.195  0.829  1.0
[/CIF]
.
The material described by MgFe6(O2F)4 crystallizes in the monoclinic P2 space group. Mg(1) is bonded to two equivalent O(2) and two equivalent O(4) atoms to form distorted MgO4 trigonal pyramids that share corners with two equivalent Fe(2)O4F2 octahedra, corners with two equivalent Fe(5)O4F2 octahedra, edges with two equivalent Fe(3)O4F2 octahedra, and edges with two equivalent Fe(6)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 63-65°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent F(1) atoms to form a mixture of corner and edge-sharing FeO4F2 octahedra. The corner-sharing octahedral tilt angles range from 40-58°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(2) atoms to form FeO4F2 octahedra that share corners with four equivalent Fe(4)O4F2 octahedra, corners with four equivalent Fe(6)O4F2 octahedra, corners with two equivalent Mg(1)O4 trigonal pyramids,  an edgeedge with one Fe(1)O4F2 octahedra, and  an edgeedge with one Fe(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 40-54°. In the third Fe site, Fe(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with four equivalent Fe(5)O4F2 octahedra, corners with four equivalent Fe(6)O4F2 octahedra,  an edgeedge with one Fe(1)O4F2 octahedra,  an edgeedge with one Fe(2)O4F2 octahedra, and edges with two equivalent Mg(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 45-49°. In the fourth Fe site, Fe(4) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent F(2) atoms to form a mixture of corner and edge-sharing FeO4F2 octahedra. The corner-sharing octahedral tilt angles range from 40-54°. In the fifth Fe site, Fe(5) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with four equivalent Fe(1)O4F2 octahedra, corners with four equivalent Fe(3)O4F2 octahedra, corners with two equivalent Mg(1)O4 trigonal pyramids,  an edgeedge with one Fe(4)O4F2 octahedra, and  an edgeedge with one Fe(6)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 40-58°. In the sixth Fe site, Fe(6) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent F(2) atoms to form FeO4F2 octahedra that share corners with four equivalent Fe(2)O4F2 octahedra, corners with four equivalent Fe(3)O4F2 octahedra,  an edgeedge with one Fe(4)O4F2 octahedra,  an edgeedge with one Fe(5)O4F2 octahedra, and edges with two equivalent Mg(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 47-49°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(2), and one Fe(4) atom. In the second O site, O(2) is bonded to one Mg(1), one Fe(2), one Fe(3), and one Fe(6) atom to form a mixture of distorted corner and edge-sharing OMgFe3 trigonal pyramids. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(4), and one Fe(5) atom. In the fourth O site, O(4) is bonded to one Mg(1), one Fe(3), one Fe(5), and one Fe(6) atom to form a mixture of distorted corner and edge-sharing OMgFe3 trigonal pyramids. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(5) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Fe(2), one Fe(4), and one Fe(6) atom. is represented by the CIF file [CIF]
data_MgFe6(O2F)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.871
_cell_length_b   4.878
_cell_length_c   9.099
_cell_angle_alpha   90.001
_cell_angle_beta   90.001
_cell_angle_gamma   89.894
_symmetry_Int_Tables_number   1
_cell_volume   216.216
_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  0.000  0.500  0.585  1.0
  Fe  Fe1  1  1.000  1.000  0.021  1.0
  Fe  Fe2  1  0.000  0.000  0.323  1.0
  Fe  Fe3  1  0.000  0.000  0.659  1.0
  Fe  Fe4  1  0.500  0.500  0.151  1.0
  Fe  Fe5  1  0.500  0.500  0.847  1.0
  Fe  Fe6  1  0.500  0.500  0.505  1.0
  O  O7  1  0.200  0.800  0.171  1.0
  O  O8  1  0.193  0.798  0.499  1.0
  O  O9  1  0.307  0.304  0.999  1.0
  O  O10  1  0.301  0.305  0.666  1.0
  O  O11  1  0.693  0.696  0.999  1.0
  O  O12  1  0.699  0.695  0.666  1.0
  O  O13  1  0.800  0.200  0.171  1.0
  O  O14  1  0.807  0.202  0.499  1.0
  F  F15  1  0.185  0.805  0.829  1.0
  F  F16  1  0.307  0.314  0.334  1.0
  F  F17  1  0.693  0.686  0.334  1.0
  F  F18  1  0.815  0.195  0.829  1.0
[/CIF]
.