The structure described by MgFe4(O3F)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(2), one O(6), two equivalent O(4), and two equivalent F(1) atoms to form distorted MgO4F2 octahedra that share corners with two equivalent Fe(4)O5F octahedra,  a cornercorner with one Fe(3)O4 tetrahedra, edges with two equivalent Mg(1)O4F2 octahedra, edges with four equivalent Fe(1)O5F octahedra, and  a faceface with one Fe(4)O5F octahedra. The corner-sharing octahedral tilt angles are 44°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(4), two equivalent O(2), two equivalent O(6), and one F(1) atom to form FeO5F octahedra that share corners with four equivalent Fe(4)O5F octahedra, corners with two equivalent Fe(3)O4 tetrahedra, edges with two equivalent Fe(1)O5F octahedra, and edges with four equivalent Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. In the second Fe site, Fe(2) is bonded to one O(3), one O(5), two equivalent O(1), and two equivalent F(2) atoms to form FeO4F2 octahedra that share corners with four equivalent Fe(4)O5F octahedra, corners with four equivalent Fe(3)O4 tetrahedra, and edges with two equivalent Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. In the third Fe site, Fe(3) is bonded to one O(1), one O(6), and two equivalent O(5) atoms to form FeO4 tetrahedra that share  a cornercorner with one Mg(1)O4F2 octahedra, corners with two equivalent Fe(1)O5F octahedra, corners with four equivalent Fe(2)O4F2 octahedra, and corners with two equivalent Fe(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-62°. In the fourth Fe site, Fe(4) is bonded to one O(2), two equivalent O(3), two equivalent O(4), and one F(2) atom to form FeO5F octahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with four equivalent Fe(2)O4F2 octahedra, corners with four equivalent Fe(1)O5F octahedra, edges with two equivalent Fe(4)O5F octahedra, and  a faceface with one Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 44-53°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(2) atoms. In the second O site, O(2) is bonded to one Mg(1), one Fe(4), and two equivalent Fe(1) atoms to form OMgFe3 trigonal pyramids that share corners with two equivalent O(4)Mg2Fe3 trigonal bipyramids, corners with two equivalent O(2)MgFe3 trigonal pyramids, and edges with two equivalent O(4)Mg2Fe3 trigonal bipyramids. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(4) atoms. In the fourth O site, O(4) is bonded to two equivalent Mg(1), one Fe(1), and two equivalent Fe(4) atoms to form distorted OMg2Fe3 trigonal bipyramids that share corners with two equivalent O(2)MgFe3 trigonal pyramids, edges with two equivalent O(4)Mg2Fe3 trigonal bipyramids, and edges with two equivalent O(2)MgFe3 trigonal pyramids. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(3) atoms. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Fe(3), and two equivalent Fe(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mg(1) and one Fe(1) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Fe(4) and two equivalent Fe(2) atoms. is represented by the CIF card [CIF]
data_MgFe4(O3F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.100
_cell_length_b   9.624
_cell_length_c   3.091
_cell_angle_alpha   89.934
_cell_angle_beta   89.965
_cell_angle_gamma   78.939
_symmetry_Int_Tables_number   1
_cell_volume   148.875
_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  0.378  0.025  0.514  1.0
  Fe  Fe1  1  0.894  0.967  0.014  1.0
  Fe  Fe2  1  0.116  0.493  0.013  1.0
  Fe  Fe3  1  0.677  0.308  0.513  1.0
  Fe  Fe4  1  0.462  0.732  0.510  1.0
  O  O5  1  0.302  0.390  0.513  1.0
  O  O6  1  0.119  0.886  0.514  1.0
  O  O7  1  0.353  0.634  0.011  1.0
  O  O8  1  0.585  0.871  0.015  1.0
  O  O9  1  0.827  0.374  0.012  1.0
  O  O10  1  0.710  0.103  0.514  1.0
  F  F11  1  0.180  0.114  0.014  1.0
  F  F12  1  0.869  0.611  0.512  1.0
[/CIF]
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The structure described by MgFe4(O3F)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(2), one O(6), two equivalent O(4), and two equivalent F(1) atoms to form distorted MgO4F2 octahedra that share corners with two equivalent Fe(4)O5F octahedra,  a cornercorner with one Fe(3)O4 tetrahedra, edges with two equivalent Mg(1)O4F2 octahedra, edges with four equivalent Fe(1)O5F octahedra, and  a faceface with one Fe(4)O5F octahedra. The corner-sharing octahedral tilt angles are 44°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(4), two equivalent O(2), two equivalent O(6), and one F(1) atom to form FeO5F octahedra that share corners with four equivalent Fe(4)O5F octahedra, corners with two equivalent Fe(3)O4 tetrahedra, edges with two equivalent Fe(1)O5F octahedra, and edges with four equivalent Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. In the second Fe site, Fe(2) is bonded to one O(3), one O(5), two equivalent O(1), and two equivalent F(2) atoms to form FeO4F2 octahedra that share corners with four equivalent Fe(4)O5F octahedra, corners with four equivalent Fe(3)O4 tetrahedra, and edges with two equivalent Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. In the third Fe site, Fe(3) is bonded to one O(1), one O(6), and two equivalent O(5) atoms to form FeO4 tetrahedra that share  a cornercorner with one Mg(1)O4F2 octahedra, corners with two equivalent Fe(1)O5F octahedra, corners with four equivalent Fe(2)O4F2 octahedra, and corners with two equivalent Fe(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-62°. In the fourth Fe site, Fe(4) is bonded to one O(2), two equivalent O(3), two equivalent O(4), and one F(2) atom to form FeO5F octahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with four equivalent Fe(2)O4F2 octahedra, corners with four equivalent Fe(1)O5F octahedra, edges with two equivalent Fe(4)O5F octahedra, and  a faceface with one Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 44-53°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(2) atoms. In the second O site, O(2) is bonded to one Mg(1), one Fe(4), and two equivalent Fe(1) atoms to form OMgFe3 trigonal pyramids that share corners with two equivalent O(4)Mg2Fe3 trigonal bipyramids, corners with two equivalent O(2)MgFe3 trigonal pyramids, and edges with two equivalent O(4)Mg2Fe3 trigonal bipyramids. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(4) atoms. In the fourth O site, O(4) is bonded to two equivalent Mg(1), one Fe(1), and two equivalent Fe(4) atoms to form distorted OMg2Fe3 trigonal bipyramids that share corners with two equivalent O(2)MgFe3 trigonal pyramids, edges with two equivalent O(4)Mg2Fe3 trigonal bipyramids, and edges with two equivalent O(2)MgFe3 trigonal pyramids. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(3) atoms. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Fe(3), and two equivalent Fe(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mg(1) and one Fe(1) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Fe(4) and two equivalent Fe(2) atoms. is represented by the CIF card [CIF]
data_MgFe4(O3F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.100
_cell_length_b   9.624
_cell_length_c   3.091
_cell_angle_alpha   89.934
_cell_angle_beta   89.965
_cell_angle_gamma   78.939
_symmetry_Int_Tables_number   1
_cell_volume   148.875
_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  0.378  0.025  0.514  1.0
  Fe  Fe1  1  0.894  0.967  0.014  1.0
  Fe  Fe2  1  0.116  0.493  0.013  1.0
  Fe  Fe3  1  0.677  0.308  0.513  1.0
  Fe  Fe4  1  0.462  0.732  0.510  1.0
  O  O5  1  0.302  0.390  0.513  1.0
  O  O6  1  0.119  0.886  0.514  1.0
  O  O7  1  0.353  0.634  0.011  1.0
  O  O8  1  0.585  0.871  0.015  1.0
  O  O9  1  0.827  0.374  0.012  1.0
  O  O10  1  0.710  0.103  0.514  1.0
  F  F11  1  0.180  0.114  0.014  1.0
  F  F12  1  0.869  0.611  0.512  1.0
[/CIF]
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