The compound described by MgFe6O11F crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(4), one O(6), two equivalent O(3), and two equivalent O(7) atoms to form MgO6 octahedra that share corners with two equivalent Fe(1)O5 square pyramids, corners with two equivalent Fe(3)O5 square pyramids, and edges with two equivalent Mg(1)O6 octahedra. 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 Mg(1)O6 octahedra, corners with two equivalent Fe(4)O4F2 octahedra, and edges with two equivalent Fe(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 50-71°. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to one O(10), one O(4), two equivalent O(1), and two equivalent O(3) atoms. 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 FeO5 square pyramids that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Fe(4)O4F2 octahedra, and edges with two equivalent Fe(3)O5 square pyramids. The corner-sharing octahedral tilt angles range from 51-70°. 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 FeO4F2 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(4)O4F2 octahedra. In the fifth Fe site, Fe(5) is bonded in a 6-coordinate geometry to one O(6), one O(9), 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 Fe(4)O4F2 octahedra and edges with two equivalent Fe(6)O5 square pyramids. The corner-sharing octahedral tilt angles are 49°. 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 distorted rectangular see-saw-like geometry to two equivalent Mg(1) and two equivalent Fe(2) atoms. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(2), and two equivalent Fe(3) atoms. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Fe(3) atoms. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Mg(1), 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 trigonal planar geometry to one Fe(5) and two equivalent Fe(6) atoms. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Fe(2) and two equivalent Fe(6) atoms. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Fe(6) and two equivalent Fe(4) atoms. F(1) is bonded in an L-shaped geometry to two equivalent Fe(4) atoms. is represented by the CIF card [CIF]
data_MgFe6O11F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.725
_cell_length_b   7.428
_cell_length_c   2.920
_cell_angle_alpha   90.018
_cell_angle_beta   90.000
_cell_angle_gamma   71.386
_symmetry_Int_Tables_number   1
_cell_volume   220.416
_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  0.167  0.667  0.485  1.0
  Fe  Fe1  1  0.984  0.052  0.988  1.0
  Fe  Fe2  1  0.982  0.487  0.488  1.0
  Fe  Fe3  1  0.349  0.282  0.988  1.0
  Fe  Fe4  1  0.667  0.146  0.492  1.0
  Fe  Fe5  1  0.351  0.848  0.488  1.0
  Fe  Fe6  1  0.667  0.707  0.992  1.0
  O  O7  1  0.985  0.314  0.989  1.0
  O  O8  1  0.345  0.022  0.989  1.0
  O  O9  1  0.032  0.641  0.986  1.0
  O  O10  1  0.227  0.378  0.487  1.0
  O  O11  1  0.470  0.259  0.490  1.0
  O  O12  1  0.106  0.957  0.488  1.0
  O  O13  1  0.302  0.693  0.986  1.0
  O  O14  1  0.864  0.067  0.489  1.0
  O  O15  1  0.545  0.728  0.491  1.0
  O  O16  1  0.790  0.616  0.491  1.0
  O  O17  1  0.667  0.974  0.992  1.0
  F  F18  1  0.668  0.334  0.992  1.0
[/CIF]
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The compound described by MgFe6O11F crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(4), one O(6), two equivalent O(3), and two equivalent O(7) atoms to form MgO6 octahedra that share corners with two equivalent Fe(1)O5 square pyramids, corners with two equivalent Fe(3)O5 square pyramids, and edges with two equivalent Mg(1)O6 octahedra. 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 Mg(1)O6 octahedra, corners with two equivalent Fe(4)O4F2 octahedra, and edges with two equivalent Fe(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 50-71°. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to one O(10), one O(4), two equivalent O(1), and two equivalent O(3) atoms. 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 FeO5 square pyramids that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Fe(4)O4F2 octahedra, and edges with two equivalent Fe(3)O5 square pyramids. The corner-sharing octahedral tilt angles range from 51-70°. 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 FeO4F2 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(4)O4F2 octahedra. In the fifth Fe site, Fe(5) is bonded in a 6-coordinate geometry to one O(6), one O(9), 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 Fe(4)O4F2 octahedra and edges with two equivalent Fe(6)O5 square pyramids. The corner-sharing octahedral tilt angles are 49°. 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 distorted rectangular see-saw-like geometry to two equivalent Mg(1) and two equivalent Fe(2) atoms. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(2), and two equivalent Fe(3) atoms. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Fe(3) atoms. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Mg(1), 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 trigonal planar geometry to one Fe(5) and two equivalent Fe(6) atoms. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Fe(2) and two equivalent Fe(6) atoms. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Fe(6) and two equivalent Fe(4) atoms. F(1) is bonded in an L-shaped geometry to two equivalent Fe(4) atoms. is represented by the CIF card [CIF]
data_MgFe6O11F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.725
_cell_length_b   7.428
_cell_length_c   2.920
_cell_angle_alpha   90.018
_cell_angle_beta   90.000
_cell_angle_gamma   71.386
_symmetry_Int_Tables_number   1
_cell_volume   220.416
_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  0.167  0.667  0.485  1.0
  Fe  Fe1  1  0.984  0.052  0.988  1.0
  Fe  Fe2  1  0.982  0.487  0.488  1.0
  Fe  Fe3  1  0.349  0.282  0.988  1.0
  Fe  Fe4  1  0.667  0.146  0.492  1.0
  Fe  Fe5  1  0.351  0.848  0.488  1.0
  Fe  Fe6  1  0.667  0.707  0.992  1.0
  O  O7  1  0.985  0.314  0.989  1.0
  O  O8  1  0.345  0.022  0.989  1.0
  O  O9  1  0.032  0.641  0.986  1.0
  O  O10  1  0.227  0.378  0.487  1.0
  O  O11  1  0.470  0.259  0.490  1.0
  O  O12  1  0.106  0.957  0.488  1.0
  O  O13  1  0.302  0.693  0.986  1.0
  O  O14  1  0.864  0.067  0.489  1.0
  O  O15  1  0.545  0.728  0.491  1.0
  O  O16  1  0.790  0.616  0.491  1.0
  O  O17  1  0.667  0.974  0.992  1.0
  F  F18  1  0.668  0.334  0.992  1.0
[/CIF]
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