The crystal structure described by MgFe6O11F crystallizes in the monoclinic Pm space group. Mg(1) is bonded to one O(5), one O(9), two equivalent O(7), and two equivalent F(1) atoms to form MgO4F2 octahedra that share corners with two equivalent Fe(4)O4F2 octahedra, corners with two equivalent Fe(3)O5 square pyramids, corners with two equivalent Fe(6)O5 square pyramids, edges with two equivalent Mg(1)O4F2 octahedra, and  a faceface with one Fe(4)O4F2 octahedra. The corner-sharing octahedral tilt angles are 40°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), two equivalent O(6), and two equivalent O(8) atoms to form FeO5 square pyramids that share corners with two equivalent Fe(4)O4F2 octahedra, corners with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(1)O5 square pyramids. The corner-sharing octahedral tilt angles are 49°. In the second Fe site, Fe(2) is bonded to one O(10), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent Fe(1)O5 square pyramids, corners with two equivalent Fe(3)O5 square pyramids, corners with two equivalent Fe(6)O5 square pyramids, and edges with two equivalent Fe(2)O6 octahedra. In the third Fe site, Fe(3) is bonded to one O(2), two equivalent O(4), and two equivalent O(5) atoms to form distorted FeO5 square pyramids that share corners with two equivalent Mg(1)O4F2 octahedra, corners with two equivalent Fe(4)O4F2 octahedra, corners with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(3)O5 square pyramids. The corner-sharing octahedral tilt angles range from 52-72°. In the fourth Fe site, Fe(4) is bonded to one O(5), one O(8), two equivalent O(11), and two equivalent F(1) atoms to form distorted FeO4F2 octahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with two equivalent Fe(1)O5 square pyramids, corners with two equivalent Fe(3)O5 square pyramids, corners with two equivalent Fe(6)O5 square pyramids, edges with two equivalent Fe(4)O4F2 octahedra, and  a faceface with one Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles are 40°. In the fifth Fe site, Fe(5) is bonded in a 5-coordinate geometry to one O(6), two equivalent O(2), and two equivalent O(7) atoms. In the sixth Fe site, Fe(6) is bonded to one O(11), two equivalent O(10), and two equivalent O(9) atoms to form FeO5 square pyramids that share corners with two equivalent Mg(1)O4F2 octahedra, corners with two equivalent Fe(4)O4F2 octahedra, corners with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(6)O5 square pyramids. The corner-sharing octahedral tilt angles range from 50-65°. There are eleven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(1) and two equivalent Fe(2) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(5) atoms. In the third O site, O(3) is bonded in a water-like geometry to two equivalent Fe(2) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(3) atoms. In the fifth O site, O(5) is bonded to one Mg(1), one Fe(4), and two equivalent Fe(3) atoms to form corner-sharing OMgFe3 tetrahedra. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Fe(5) and two equivalent Fe(1) atoms. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg(1) and two equivalent Fe(5) atoms. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Fe(4) and two equivalent Fe(1) atoms. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1) and two equivalent Fe(6) atoms. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(6) atoms. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Fe(6) and two equivalent Fe(4) atoms. F(1) is bonded in a distorted see-saw-like geometry to two equivalent Mg(1) and two equivalent Fe(4) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgFe6O11F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.715
_cell_length_b   7.670
_cell_length_c   2.942
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   67.974
_symmetry_Int_Tables_number   1
_cell_volume   224.121
_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  0.489  0.511  0.500  1.0
  Fe  Fe1  1  0.987  0.066  0.000  1.0
  Fe  Fe2  1  0.013  0.479  0.500  1.0
  Fe  Fe3  1  0.333  0.271  0.000  1.0
  Fe  Fe4  1  0.672  0.115  0.500  1.0
  Fe  Fe5  1  0.309  0.868  0.500  1.0
  Fe  Fe6  1  0.692  0.694  0.000  1.0
  O  O7  1  0.009  0.312  0.000  1.0
  O  O8  1  0.330  0.023  0.000  1.0
  O  O9  1  0.012  0.633  0.000  1.0
  O  O10  1  0.210  0.381  0.500  1.0
  O  O11  1  0.464  0.261  0.500  1.0
  O  O12  1  0.111  0.955  0.500  1.0
  O  O13  1  0.362  0.667  0.000  1.0
  O  O14  1  0.857  0.107  0.500  1.0
  O  O15  1  0.571  0.710  0.500  1.0
  O  O16  1  0.815  0.591  0.500  1.0
  O  O17  1  0.680  0.956  0.000  1.0
  F  F18  1  0.632  0.359  0.000  1.0
[/CIF]
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The crystal structure described by MgFe6O11F crystallizes in the monoclinic Pm space group. Mg(1) is bonded to one O(5), one O(9), two equivalent O(7), and two equivalent F(1) atoms to form MgO4F2 octahedra that share corners with two equivalent Fe(4)O4F2 octahedra, corners with two equivalent Fe(3)O5 square pyramids, corners with two equivalent Fe(6)O5 square pyramids, edges with two equivalent Mg(1)O4F2 octahedra, and  a faceface with one Fe(4)O4F2 octahedra. The corner-sharing octahedral tilt angles are 40°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), two equivalent O(6), and two equivalent O(8) atoms to form FeO5 square pyramids that share corners with two equivalent Fe(4)O4F2 octahedra, corners with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(1)O5 square pyramids. The corner-sharing octahedral tilt angles are 49°. In the second Fe site, Fe(2) is bonded to one O(10), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent Fe(1)O5 square pyramids, corners with two equivalent Fe(3)O5 square pyramids, corners with two equivalent Fe(6)O5 square pyramids, and edges with two equivalent Fe(2)O6 octahedra. In the third Fe site, Fe(3) is bonded to one O(2), two equivalent O(4), and two equivalent O(5) atoms to form distorted FeO5 square pyramids that share corners with two equivalent Mg(1)O4F2 octahedra, corners with two equivalent Fe(4)O4F2 octahedra, corners with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(3)O5 square pyramids. The corner-sharing octahedral tilt angles range from 52-72°. In the fourth Fe site, Fe(4) is bonded to one O(5), one O(8), two equivalent O(11), and two equivalent F(1) atoms to form distorted FeO4F2 octahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with two equivalent Fe(1)O5 square pyramids, corners with two equivalent Fe(3)O5 square pyramids, corners with two equivalent Fe(6)O5 square pyramids, edges with two equivalent Fe(4)O4F2 octahedra, and  a faceface with one Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles are 40°. In the fifth Fe site, Fe(5) is bonded in a 5-coordinate geometry to one O(6), two equivalent O(2), and two equivalent O(7) atoms. In the sixth Fe site, Fe(6) is bonded to one O(11), two equivalent O(10), and two equivalent O(9) atoms to form FeO5 square pyramids that share corners with two equivalent Mg(1)O4F2 octahedra, corners with two equivalent Fe(4)O4F2 octahedra, corners with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(6)O5 square pyramids. The corner-sharing octahedral tilt angles range from 50-65°. There are eleven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(1) and two equivalent Fe(2) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(5) atoms. In the third O site, O(3) is bonded in a water-like geometry to two equivalent Fe(2) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(3) atoms. In the fifth O site, O(5) is bonded to one Mg(1), one Fe(4), and two equivalent Fe(3) atoms to form corner-sharing OMgFe3 tetrahedra. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Fe(5) and two equivalent Fe(1) atoms. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg(1) and two equivalent Fe(5) atoms. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Fe(4) and two equivalent Fe(1) atoms. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1) and two equivalent Fe(6) atoms. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(6) atoms. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Fe(6) and two equivalent Fe(4) atoms. F(1) is bonded in a distorted see-saw-like geometry to two equivalent Mg(1) and two equivalent Fe(4) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgFe6O11F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.715
_cell_length_b   7.670
_cell_length_c   2.942
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   67.974
_symmetry_Int_Tables_number   1
_cell_volume   224.121
_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  0.489  0.511  0.500  1.0
  Fe  Fe1  1  0.987  0.066  0.000  1.0
  Fe  Fe2  1  0.013  0.479  0.500  1.0
  Fe  Fe3  1  0.333  0.271  0.000  1.0
  Fe  Fe4  1  0.672  0.115  0.500  1.0
  Fe  Fe5  1  0.309  0.868  0.500  1.0
  Fe  Fe6  1  0.692  0.694  0.000  1.0
  O  O7  1  0.009  0.312  0.000  1.0
  O  O8  1  0.330  0.023  0.000  1.0
  O  O9  1  0.012  0.633  0.000  1.0
  O  O10  1  0.210  0.381  0.500  1.0
  O  O11  1  0.464  0.261  0.500  1.0
  O  O12  1  0.111  0.955  0.500  1.0
  O  O13  1  0.362  0.667  0.000  1.0
  O  O14  1  0.857  0.107  0.500  1.0
  O  O15  1  0.571  0.710  0.500  1.0
  O  O16  1  0.815  0.591  0.500  1.0
  O  O17  1  0.680  0.956  0.000  1.0
  F  F18  1  0.632  0.359  0.000  1.0
[/CIF]
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