The structure described by MgFe6(O5F)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(10), one O(2), two equivalent O(8), and two equivalent F(1) atoms to form MgO4F2 octahedra that share corners with two equivalent Fe(6)O6 octahedra, corners with two equivalent Fe(4)O4F square pyramids, corners with two equivalent Fe(5)O5 square pyramids, edges with two equivalent Mg(1)O4F2 octahedra, and  a faceface with one Fe(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-33°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), two equivalent O(5), and two equivalent F(2) atoms to form FeO4F2 octahedra that share corners with four equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(4)O4F square pyramids, corners with two equivalent Fe(5)O5 square pyramids, and edges with two equivalent Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the second Fe site, Fe(2) is bonded to one O(4), one O(9), two equivalent O(1), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent Fe(6)O6 octahedra, corners with four equivalent Fe(1)O4F2 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. In the third Fe site, Fe(3) is bonded in a 6-coordinate geometry to one O(2), one O(6), two equivalent O(4), and two equivalent F(1) atoms. In the fourth Fe site, Fe(4) is bonded to two equivalent O(10), two equivalent O(7), and one F(2) atom to form FeO4F square pyramids that share corners with two equivalent Mg(1)O4F2 octahedra, corners with two equivalent Fe(1)O4F2 octahedra, corners with four equivalent Fe(6)O6 octahedra, and edges with two equivalent Fe(4)O4F square pyramids. The corner-sharing octahedral tilt angles range from 43-68°. In the fifth Fe site, Fe(5) is bonded to one O(5), two equivalent O(2), and two equivalent O(6) atoms to form FeO5 square pyramids that share corners with two equivalent Mg(1)O4F2 octahedra, corners with two equivalent Fe(1)O4F2 octahedra, and edges with two equivalent Fe(5)O5 square pyramids. The corner-sharing octahedral tilt angles range from 51-67°. In the sixth Fe site, Fe(6) is bonded to one O(10), one O(7), two equivalent O(8), and two equivalent O(9) atoms to form FeO6 octahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Fe(4)O4F square pyramids, edges with two equivalent Fe(6)O6 octahedra, and  a faceface with one Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 31-52°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(2) atoms. In the second O site, O(2) is bonded to one Mg(1), one Fe(3), and two equivalent Fe(5) atoms to form corner-sharing OMgFe3 tetrahedra. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(1) and 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 in a trigonal planar geometry to one Fe(5) and two equivalent Fe(1) atoms. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(5) atoms. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Fe(6) and two equivalent Fe(4) atoms. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg(1) and two equivalent Fe(6) atoms. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(6) atoms. In the tenth O site, O(10) is bonded to one Mg(1), one Fe(6), and two equivalent Fe(4) atoms to form distorted corner-sharing OMgFe3 tetrahedra. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to two equivalent Mg(1) and two equivalent Fe(3) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Fe(4) and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_MgFe6(O5F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.073
_cell_length_b   6.428
_cell_length_c   3.003
_cell_angle_alpha   90.104
_cell_angle_beta   89.439
_cell_angle_gamma   71.864
_symmetry_Int_Tables_number   1
_cell_volume   221.424
_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  0.501  0.997  0.961  1.0
  Fe  Fe1  1  0.016  0.990  0.997  1.0
  Fe  Fe2  1  0.992  0.504  0.500  1.0
  Fe  Fe3  1  0.272  0.343  0.993  1.0
  Fe  Fe4  1  0.708  0.181  0.479  1.0
  Fe  Fe5  1  0.290  0.822  0.484  1.0
  Fe  Fe6  1  0.706  0.673  1.000  1.0
  O  O7  1  0.991  0.307  0.000  1.0
  O  O8  1  0.331  0.004  0.980  1.0
  O  O9  1  0.997  0.698  0.999  1.0
  O  O10  1  0.174  0.386  0.496  1.0
  O  O11  1  0.120  0.934  0.493  1.0
  O  O12  1  0.314  0.614  0.983  1.0
  O  O13  1  0.693  0.377  0.981  1.0
  O  O14  1  0.581  0.768  0.456  1.0
  O  O15  1  0.813  0.618  0.510  1.0
  O  O16  1  0.674  0.011  0.978  1.0
  F  F17  1  0.446  0.222  0.467  1.0
  F  F18  1  0.882  0.062  0.494  1.0
[/CIF]
.
The structure described by MgFe6(O5F)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(10), one O(2), two equivalent O(8), and two equivalent F(1) atoms to form MgO4F2 octahedra that share corners with two equivalent Fe(6)O6 octahedra, corners with two equivalent Fe(4)O4F square pyramids, corners with two equivalent Fe(5)O5 square pyramids, edges with two equivalent Mg(1)O4F2 octahedra, and  a faceface with one Fe(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-33°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), two equivalent O(5), and two equivalent F(2) atoms to form FeO4F2 octahedra that share corners with four equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(4)O4F square pyramids, corners with two equivalent Fe(5)O5 square pyramids, and edges with two equivalent Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the second Fe site, Fe(2) is bonded to one O(4), one O(9), two equivalent O(1), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent Fe(6)O6 octahedra, corners with four equivalent Fe(1)O4F2 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. In the third Fe site, Fe(3) is bonded in a 6-coordinate geometry to one O(2), one O(6), two equivalent O(4), and two equivalent F(1) atoms. In the fourth Fe site, Fe(4) is bonded to two equivalent O(10), two equivalent O(7), and one F(2) atom to form FeO4F square pyramids that share corners with two equivalent Mg(1)O4F2 octahedra, corners with two equivalent Fe(1)O4F2 octahedra, corners with four equivalent Fe(6)O6 octahedra, and edges with two equivalent Fe(4)O4F square pyramids. The corner-sharing octahedral tilt angles range from 43-68°. In the fifth Fe site, Fe(5) is bonded to one O(5), two equivalent O(2), and two equivalent O(6) atoms to form FeO5 square pyramids that share corners with two equivalent Mg(1)O4F2 octahedra, corners with two equivalent Fe(1)O4F2 octahedra, and edges with two equivalent Fe(5)O5 square pyramids. The corner-sharing octahedral tilt angles range from 51-67°. In the sixth Fe site, Fe(6) is bonded to one O(10), one O(7), two equivalent O(8), and two equivalent O(9) atoms to form FeO6 octahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Fe(4)O4F square pyramids, edges with two equivalent Fe(6)O6 octahedra, and  a faceface with one Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 31-52°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(2) atoms. In the second O site, O(2) is bonded to one Mg(1), one Fe(3), and two equivalent Fe(5) atoms to form corner-sharing OMgFe3 tetrahedra. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(1) and 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 in a trigonal planar geometry to one Fe(5) and two equivalent Fe(1) atoms. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(5) atoms. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Fe(6) and two equivalent Fe(4) atoms. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg(1) and two equivalent Fe(6) atoms. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(6) atoms. In the tenth O site, O(10) is bonded to one Mg(1), one Fe(6), and two equivalent Fe(4) atoms to form distorted corner-sharing OMgFe3 tetrahedra. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to two equivalent Mg(1) and two equivalent Fe(3) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Fe(4) and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_MgFe6(O5F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.073
_cell_length_b   6.428
_cell_length_c   3.003
_cell_angle_alpha   90.104
_cell_angle_beta   89.439
_cell_angle_gamma   71.864
_symmetry_Int_Tables_number   1
_cell_volume   221.424
_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  0.501  0.997  0.961  1.0
  Fe  Fe1  1  0.016  0.990  0.997  1.0
  Fe  Fe2  1  0.992  0.504  0.500  1.0
  Fe  Fe3  1  0.272  0.343  0.993  1.0
  Fe  Fe4  1  0.708  0.181  0.479  1.0
  Fe  Fe5  1  0.290  0.822  0.484  1.0
  Fe  Fe6  1  0.706  0.673  1.000  1.0
  O  O7  1  0.991  0.307  0.000  1.0
  O  O8  1  0.331  0.004  0.980  1.0
  O  O9  1  0.997  0.698  0.999  1.0
  O  O10  1  0.174  0.386  0.496  1.0
  O  O11  1  0.120  0.934  0.493  1.0
  O  O12  1  0.314  0.614  0.983  1.0
  O  O13  1  0.693  0.377  0.981  1.0
  O  O14  1  0.581  0.768  0.456  1.0
  O  O15  1  0.813  0.618  0.510  1.0
  O  O16  1  0.674  0.011  0.978  1.0
  F  F17  1  0.446  0.222  0.467  1.0
  F  F18  1  0.882  0.062  0.494  1.0
[/CIF]
.