The material described by MgFe6(O5F)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(10), one O(2), one O(3), one O(8), one O(9), and one F(2) atom to form MgO5F octahedra that share corners with two equivalent Fe(5)O5 square pyramids,  an edgeedge with one Fe(3)O4F2 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and edges with two equivalent Fe(6)O4F2 octahedra. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(4), one O(8), and one O(9) atom. In the second Fe site, Fe(2) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form FeO6 octahedra that share corners with three equivalent Fe(5)O5 square pyramids,  an edgeedge with one Mg(1)O5F octahedra,  an edgeedge with one Fe(3)O4F2 octahedra, and  an edgeedge with one Fe(6)O4F2 octahedra. In the third Fe site, Fe(3) is bonded to one O(2), one O(4), one O(5), one O(7), one F(1), and one F(2) atom to form FeO4F2 octahedra that share corners with two equivalent Fe(5)O5 square pyramids,  an edgeedge with one Mg(1)O5F octahedra,  an edgeedge with one Fe(6)O4F2 octahedra, and  an edgeedge with one Fe(2)O6 octahedra. In the fourth Fe site, Fe(4) is bonded in a 5-coordinate geometry to one O(10), one O(2), one O(5), one O(7), and one O(9) atom. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(2), one O(6), one O(7), and one O(8) atom to form distorted FeO5 square pyramids that share  a cornercorner with one Fe(6)O4F2 octahedra, corners with two equivalent Mg(1)O5F octahedra, corners with two equivalent Fe(3)O4F2 octahedra, and corners with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-61°. In the sixth Fe site, Fe(6) is bonded to one O(10), one O(3), one O(6), one O(9), one F(1), and one F(2) atom to form FeO4F2 octahedra that share  a cornercorner with one Fe(5)O5 square pyramid,  an edgeedge with one Fe(3)O4F2 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and edges with two equivalent Mg(1)O5F octahedra. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(5) atom. In the second O site, O(2) is bonded in a see-saw-like geometry to one Mg(1), one Fe(3), one Fe(4), and one Fe(5) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one Fe(2), and one Fe(6) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Fe(2), one Fe(5), and one Fe(6) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Fe(3), one Fe(4), and one Fe(5) atom. In the eighth O site, O(8) is bonded to one Mg(1), one Fe(1), one Fe(2), and one Fe(5) atom to form a mixture of edge and corner-sharing OMgFe3 trigonal pyramids. In the ninth O site, O(9) is bonded to one Mg(1), one Fe(1), one Fe(4), and one Fe(6) atom to form a mixture of edge and corner-sharing OMgFe3 trigonal pyramids. In the tenth O site, O(10) is bonded to one Mg(1), one Fe(1), one Fe(4), and one Fe(6) atom to form a mixture of edge and corner-sharing OMgFe3 trigonal pyramids. There are two inequivalent F sites. In the first F site, F(1) is bonded in a water-like geometry to one Fe(3) and one Fe(6) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(3), and one Fe(6) atom. is represented by the CIF card [CIF]
data_MgFe6(O5F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.083
_cell_length_b   5.935
_cell_length_c   5.697
_cell_angle_alpha   68.388
_cell_angle_beta   66.084
_cell_angle_gamma   63.025
_symmetry_Int_Tables_number   1
_cell_volume   216.887
_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  0.007  0.488  0.999  1.0
  Fe  Fe1  1  0.791  0.639  0.622  1.0
  Fe  Fe2  1  0.662  0.316  0.331  1.0
  Fe  Fe3  1  0.357  0.667  0.649  1.0
  Fe  Fe4  1  0.219  0.351  0.366  1.0
  Fe  Fe5  1  0.532  0.016  0.004  1.0
  Fe  Fe6  1  0.987  0.005  0.006  1.0
  O  O7  1  0.643  0.009  0.637  1.0
  O  O8  1  0.311  0.360  0.970  1.0
  O  O9  1  0.930  0.192  0.259  1.0
  O  O10  1  0.635  0.509  0.568  1.0
  O  O11  1  0.391  0.467  0.408  1.0
  O  O12  1  0.701  0.132  0.084  1.0
  O  O13  1  0.362  0.983  0.363  1.0
  O  O14  1  0.701  0.646  0.015  1.0
  O  O15  1  0.022  0.332  0.717  1.0
  O  O16  1  0.988  0.659  0.268  1.0
  F  F17  1  0.281  0.868  0.916  1.0
  F  F18  1  0.055  0.801  0.734  1.0
[/CIF]
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The material described by MgFe6(O5F)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(10), one O(2), one O(3), one O(8), one O(9), and one F(2) atom to form MgO5F octahedra that share corners with two equivalent Fe(5)O5 square pyramids,  an edgeedge with one Fe(3)O4F2 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and edges with two equivalent Fe(6)O4F2 octahedra. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(4), one O(8), and one O(9) atom. In the second Fe site, Fe(2) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form FeO6 octahedra that share corners with three equivalent Fe(5)O5 square pyramids,  an edgeedge with one Mg(1)O5F octahedra,  an edgeedge with one Fe(3)O4F2 octahedra, and  an edgeedge with one Fe(6)O4F2 octahedra. In the third Fe site, Fe(3) is bonded to one O(2), one O(4), one O(5), one O(7), one F(1), and one F(2) atom to form FeO4F2 octahedra that share corners with two equivalent Fe(5)O5 square pyramids,  an edgeedge with one Mg(1)O5F octahedra,  an edgeedge with one Fe(6)O4F2 octahedra, and  an edgeedge with one Fe(2)O6 octahedra. In the fourth Fe site, Fe(4) is bonded in a 5-coordinate geometry to one O(10), one O(2), one O(5), one O(7), and one O(9) atom. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(2), one O(6), one O(7), and one O(8) atom to form distorted FeO5 square pyramids that share  a cornercorner with one Fe(6)O4F2 octahedra, corners with two equivalent Mg(1)O5F octahedra, corners with two equivalent Fe(3)O4F2 octahedra, and corners with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-61°. In the sixth Fe site, Fe(6) is bonded to one O(10), one O(3), one O(6), one O(9), one F(1), and one F(2) atom to form FeO4F2 octahedra that share  a cornercorner with one Fe(5)O5 square pyramid,  an edgeedge with one Fe(3)O4F2 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and edges with two equivalent Mg(1)O5F octahedra. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(5) atom. In the second O site, O(2) is bonded in a see-saw-like geometry to one Mg(1), one Fe(3), one Fe(4), and one Fe(5) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one Fe(2), and one Fe(6) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Fe(2), one Fe(5), and one Fe(6) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Fe(3), one Fe(4), and one Fe(5) atom. In the eighth O site, O(8) is bonded to one Mg(1), one Fe(1), one Fe(2), and one Fe(5) atom to form a mixture of edge and corner-sharing OMgFe3 trigonal pyramids. In the ninth O site, O(9) is bonded to one Mg(1), one Fe(1), one Fe(4), and one Fe(6) atom to form a mixture of edge and corner-sharing OMgFe3 trigonal pyramids. In the tenth O site, O(10) is bonded to one Mg(1), one Fe(1), one Fe(4), and one Fe(6) atom to form a mixture of edge and corner-sharing OMgFe3 trigonal pyramids. There are two inequivalent F sites. In the first F site, F(1) is bonded in a water-like geometry to one Fe(3) and one Fe(6) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(3), and one Fe(6) atom. is represented by the CIF card [CIF]
data_MgFe6(O5F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.083
_cell_length_b   5.935
_cell_length_c   5.697
_cell_angle_alpha   68.388
_cell_angle_beta   66.084
_cell_angle_gamma   63.025
_symmetry_Int_Tables_number   1
_cell_volume   216.887
_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  0.007  0.488  0.999  1.0
  Fe  Fe1  1  0.791  0.639  0.622  1.0
  Fe  Fe2  1  0.662  0.316  0.331  1.0
  Fe  Fe3  1  0.357  0.667  0.649  1.0
  Fe  Fe4  1  0.219  0.351  0.366  1.0
  Fe  Fe5  1  0.532  0.016  0.004  1.0
  Fe  Fe6  1  0.987  0.005  0.006  1.0
  O  O7  1  0.643  0.009  0.637  1.0
  O  O8  1  0.311  0.360  0.970  1.0
  O  O9  1  0.930  0.192  0.259  1.0
  O  O10  1  0.635  0.509  0.568  1.0
  O  O11  1  0.391  0.467  0.408  1.0
  O  O12  1  0.701  0.132  0.084  1.0
  O  O13  1  0.362  0.983  0.363  1.0
  O  O14  1  0.701  0.646  0.015  1.0
  O  O15  1  0.022  0.332  0.717  1.0
  O  O16  1  0.988  0.659  0.268  1.0
  F  F17  1  0.281  0.868  0.916  1.0
  F  F18  1  0.055  0.801  0.734  1.0
[/CIF]
.