The structure described by MgFe6(O5F)2 crystallizes in the monoclinic Pm space group. Mg(1) is bonded to one O(3), one O(6), two equivalent O(9), and two equivalent F(1) atoms to form distorted MgO4F2 octahedra that share corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O4 tetrahedra, edges with two equivalent Mg(1)O4F2 octahedra, edges with four equivalent Fe(4)O5F octahedra, and  a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(8), two equivalent O(2), and two equivalent O(9) atoms to form FeO6 octahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with four equivalent Fe(4)O5F octahedra, corners with four equivalent Fe(6)O5F octahedra, edges with two equivalent Fe(1)O6 octahedra, and  a faceface with one Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 42-53°. In the second Fe site, Fe(2) is bonded to one O(5), one O(6), and two equivalent O(10) atoms to form FeO4 tetrahedra that share  a cornercorner with one Mg(1)O4F2 octahedra, corners with two equivalent Fe(4)O5F octahedra, corners with four equivalent Fe(5)O6 octahedra, and corners with two equivalent Fe(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-60°. In the third Fe site, Fe(3) is bonded to one O(4), one O(7), two equivalent O(1), and two equivalent F(2) atoms to form FeO4F2 octahedra that share corners with four equivalent Fe(6)O5F octahedra, corners with four equivalent Fe(5)O6 octahedra, and edges with two equivalent Fe(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the fourth Fe site, Fe(4) is bonded to one O(9), two equivalent O(3), two equivalent O(6), and one F(1) atom to form FeO5F octahedra that share corners with four equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O4 tetrahedra, edges with two equivalent Fe(4)O5F octahedra, and edges with four equivalent Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles are 51°. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(10), two equivalent O(5), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with four equivalent Fe(3)O4F2 octahedra, corners with four equivalent Fe(2)O4 tetrahedra, and edges with two equivalent Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. In the sixth Fe site, Fe(6) is bonded to one O(2), two equivalent O(4), two equivalent O(8), and one F(2) atom to form FeO5F octahedra that share corners with four equivalent Fe(3)O4F2 octahedra, corners with four equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(6)O5F octahedra. The corner-sharing octahedral tilt angles range from 48-53°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(5) and two equivalent Fe(3) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(6) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded to one Mg(1), one Fe(1), and two equivalent Fe(4) atoms to form OMgFe3 trigonal pyramids that share corners with two equivalent O(9)Mg2Fe3 trigonal bipyramids, corners with two equivalent O(3)MgFe3 trigonal pyramids, and edges with two equivalent O(9)Mg2Fe3 trigonal bipyramids. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(6) atoms. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(5) atoms. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Fe(2), and two equivalent Fe(4) atoms. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(5) atoms. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(6) atoms. In the ninth O site, O(9) is bonded to two equivalent Mg(1), one Fe(4), and two equivalent Fe(1) atoms to form distorted OMg2Fe3 trigonal bipyramids that share corners with two equivalent O(3)MgFe3 trigonal pyramids, edges with two equivalent O(9)Mg2Fe3 trigonal bipyramids, and edges with two equivalent O(3)MgFe3 trigonal pyramids. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Fe(5) and two equivalent Fe(2) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to two equivalent Mg(1) and one Fe(4) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Fe(6) and two equivalent Fe(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgFe6(O5F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.993
_cell_length_b   14.161
_cell_length_c   3.054
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   100.124
_symmetry_Int_Tables_number   1
_cell_volume   212.572
_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  0.132  0.180  0.000  1.0
  Fe  Fe1  1  0.056  0.980  0.000  1.0
  Fe  Fe2  1  0.831  0.376  0.000  1.0
  Fe  Fe3  1  0.972  0.662  0.000  1.0
  Fe  Fe4  1  0.620  0.144  0.500  1.0
  Fe  Fe5  1  0.400  0.514  0.500  1.0
  Fe  Fe6  1  0.479  0.837  0.500  1.0
  O  O7  1  0.117  0.602  0.500  1.0
  O  O8  1  0.197  0.920  0.500  1.0
  O  O9  1  0.398  0.087  0.000  1.0
  O  O10  1  0.307  0.762  0.000  1.0
  O  O11  1  0.200  0.439  0.000  1.0
  O  O12  1  0.801  0.237  0.000  1.0
  O  O13  1  0.612  0.577  0.000  1.0
  O  O14  1  0.692  0.899  0.000  1.0
  O  O15  1  0.934  0.079  0.500  1.0
  O  O16  1  0.668  0.416  0.500  1.0
  F  F17  1  0.328  0.243  0.500  1.0
  F  F18  1  0.812  0.737  0.500  1.0
[/CIF]
.
The structure described by MgFe6(O5F)2 crystallizes in the monoclinic Pm space group. Mg(1) is bonded to one O(3), one O(6), two equivalent O(9), and two equivalent F(1) atoms to form distorted MgO4F2 octahedra that share corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O4 tetrahedra, edges with two equivalent Mg(1)O4F2 octahedra, edges with four equivalent Fe(4)O5F octahedra, and  a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(8), two equivalent O(2), and two equivalent O(9) atoms to form FeO6 octahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with four equivalent Fe(4)O5F octahedra, corners with four equivalent Fe(6)O5F octahedra, edges with two equivalent Fe(1)O6 octahedra, and  a faceface with one Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 42-53°. In the second Fe site, Fe(2) is bonded to one O(5), one O(6), and two equivalent O(10) atoms to form FeO4 tetrahedra that share  a cornercorner with one Mg(1)O4F2 octahedra, corners with two equivalent Fe(4)O5F octahedra, corners with four equivalent Fe(5)O6 octahedra, and corners with two equivalent Fe(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-60°. In the third Fe site, Fe(3) is bonded to one O(4), one O(7), two equivalent O(1), and two equivalent F(2) atoms to form FeO4F2 octahedra that share corners with four equivalent Fe(6)O5F octahedra, corners with four equivalent Fe(5)O6 octahedra, and edges with two equivalent Fe(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the fourth Fe site, Fe(4) is bonded to one O(9), two equivalent O(3), two equivalent O(6), and one F(1) atom to form FeO5F octahedra that share corners with four equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O4 tetrahedra, edges with two equivalent Fe(4)O5F octahedra, and edges with four equivalent Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles are 51°. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(10), two equivalent O(5), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with four equivalent Fe(3)O4F2 octahedra, corners with four equivalent Fe(2)O4 tetrahedra, and edges with two equivalent Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. In the sixth Fe site, Fe(6) is bonded to one O(2), two equivalent O(4), two equivalent O(8), and one F(2) atom to form FeO5F octahedra that share corners with four equivalent Fe(3)O4F2 octahedra, corners with four equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(6)O5F octahedra. The corner-sharing octahedral tilt angles range from 48-53°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(5) and two equivalent Fe(3) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(6) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded to one Mg(1), one Fe(1), and two equivalent Fe(4) atoms to form OMgFe3 trigonal pyramids that share corners with two equivalent O(9)Mg2Fe3 trigonal bipyramids, corners with two equivalent O(3)MgFe3 trigonal pyramids, and edges with two equivalent O(9)Mg2Fe3 trigonal bipyramids. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(6) atoms. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(5) atoms. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Fe(2), and two equivalent Fe(4) atoms. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(5) atoms. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(6) atoms. In the ninth O site, O(9) is bonded to two equivalent Mg(1), one Fe(4), and two equivalent Fe(1) atoms to form distorted OMg2Fe3 trigonal bipyramids that share corners with two equivalent O(3)MgFe3 trigonal pyramids, edges with two equivalent O(9)Mg2Fe3 trigonal bipyramids, and edges with two equivalent O(3)MgFe3 trigonal pyramids. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Fe(5) and two equivalent Fe(2) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to two equivalent Mg(1) and one Fe(4) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Fe(6) and two equivalent Fe(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgFe6(O5F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.993
_cell_length_b   14.161
_cell_length_c   3.054
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   100.124
_symmetry_Int_Tables_number   1
_cell_volume   212.572
_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  0.132  0.180  0.000  1.0
  Fe  Fe1  1  0.056  0.980  0.000  1.0
  Fe  Fe2  1  0.831  0.376  0.000  1.0
  Fe  Fe3  1  0.972  0.662  0.000  1.0
  Fe  Fe4  1  0.620  0.144  0.500  1.0
  Fe  Fe5  1  0.400  0.514  0.500  1.0
  Fe  Fe6  1  0.479  0.837  0.500  1.0
  O  O7  1  0.117  0.602  0.500  1.0
  O  O8  1  0.197  0.920  0.500  1.0
  O  O9  1  0.398  0.087  0.000  1.0
  O  O10  1  0.307  0.762  0.000  1.0
  O  O11  1  0.200  0.439  0.000  1.0
  O  O12  1  0.801  0.237  0.000  1.0
  O  O13  1  0.612  0.577  0.000  1.0
  O  O14  1  0.692  0.899  0.000  1.0
  O  O15  1  0.934  0.079  0.500  1.0
  O  O16  1  0.668  0.416  0.500  1.0
  F  F17  1  0.328  0.243  0.500  1.0
  F  F18  1  0.812  0.737  0.500  1.0
[/CIF]
.