The material described by MgFe6(O5F)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to one O(10), one O(4), one O(5), one O(7), one O(8), and one F(1) atom. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one O(6), one O(9), and one F(2) atom to form FeO5F octahedra that share corners with three equivalent Fe(4)O5 trigonal bipyramids, corners with three equivalent Fe(5)O5 trigonal bipyramids,  an edgeedge with one Fe(3)O4F2 octahedra, and  an edgeedge with one Fe(2)O5F octahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(4), one O(7), one O(9), and one F(1) atom to form FeO5F octahedra that share corners with three equivalent Fe(4)O5 trigonal bipyramids, corners with three equivalent Fe(6)O5 trigonal bipyramids,  an edgeedge with one Fe(3)O4F2 octahedra, and  an edgeedge with one Fe(1)O5F octahedra. In the third Fe site, Fe(3) is bonded to one O(10), one O(2), one O(5), one O(8), one F(1), and one F(2) atom to form FeO4F2 octahedra that share corners with three equivalent Fe(5)O5 trigonal bipyramids, corners with three equivalent Fe(6)O5 trigonal bipyramids,  an edgeedge with one Fe(1)O5F octahedra, and  an edgeedge with one Fe(2)O5F octahedra. In the fourth Fe site, Fe(4) is bonded to one O(3), one O(4), one O(6), one O(7), and one O(9) atom to form distorted FeO5 trigonal bipyramids that share corners with three equivalent Fe(1)O5F octahedra, corners with three equivalent Fe(2)O5F octahedra,  an edgeedge with one Fe(5)O5 trigonal bipyramid, and  an edgeedge with one Fe(6)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 45-63°. In the fifth Fe site, Fe(5) is bonded to one O(2), one O(3), one O(5), one O(6), and one O(8) atom to form distorted FeO5 trigonal bipyramids that share corners with three equivalent Fe(3)O4F2 octahedra, corners with three equivalent Fe(1)O5F octahedra,  an edgeedge with one Fe(4)O5 trigonal bipyramid, and  an edgeedge with one Fe(6)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 45-67°. In the sixth Fe site, Fe(6) is bonded to one O(10), one O(4), one O(5), one O(7), and one O(8) atom to form distorted FeO5 trigonal bipyramids that share corners with three equivalent Fe(3)O4F2 octahedra, corners with three equivalent Fe(2)O5F octahedra,  an edgeedge with one Fe(4)O5 trigonal bipyramid, and  an edgeedge with one Fe(5)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 38-62°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in an L-shaped geometry to one Fe(1) and one Fe(2) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(3), and one Fe(5) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(5) atom. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Mg(1), one Fe(2), one Fe(4), and one Fe(6) atom. In the fifth O site, O(5) is bonded to one Mg(1), one Fe(3), one Fe(5), and one Fe(6) atom to form a mixture of distorted corner and edge-sharing OMgFe3 trigonal pyramids. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(5) atom. In the seventh O site, O(7) is bonded in a distorted see-saw-like geometry to one Mg(1), one Fe(2), one Fe(4), and one Fe(6) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(3), one Fe(5), and one Fe(6) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(2), and one Fe(4) atom. In the tenth O site, O(10) is bonded to one Mg(1), one Fe(2), one Fe(3), and one Fe(6) atom to form a mixture of corner and edge-sharing OMgFe3 trigonal pyramids. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(2), and one Fe(3) atom. In the second F site, F(2) is bonded in an L-shaped geometry to one Fe(1) and one Fe(3) atom. is represented by the CIF card [CIF]
data_MgFe6(O5F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.043
_cell_length_b   5.058
_cell_length_c   8.733
_cell_angle_alpha   90.883
_cell_angle_beta   87.611
_cell_angle_gamma   101.196
_symmetry_Int_Tables_number   1
_cell_volume   218.304
_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  0.053  0.514  0.494  1.0
  Fe  Fe1  1  0.996  0.007  0.008  1.0
  Fe  Fe2  1  0.967  0.006  0.321  1.0
  Fe  Fe3  1  0.988  0.998  0.683  1.0
  Fe  Fe4  1  0.559  0.430  0.162  1.0
  Fe  Fe5  1  0.427  0.590  0.843  1.0
  Fe  Fe6  1  0.542  0.394  0.512  1.0
  O  O7  1  0.162  0.869  0.163  1.0
  O  O8  1  0.188  0.854  0.841  1.0
  O  O9  1  0.284  0.326  0.003  1.0
  O  O10  1  0.289  0.339  0.344  1.0
  O  O11  1  0.250  0.362  0.665  1.0
  O  O12  1  0.695  0.698  0.005  1.0
  O  O13  1  0.768  0.629  0.352  1.0
  O  O14  1  0.731  0.647  0.665  1.0
  O  O15  1  0.791  0.164  0.165  1.0
  O  O16  1  0.802  0.151  0.506  1.0
  F  F17  1  0.224  0.884  0.506  1.0
  F  F18  1  0.798  0.153  0.848  1.0
[/CIF]
.
The material described by MgFe6(O5F)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to one O(10), one O(4), one O(5), one O(7), one O(8), and one F(1) atom. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one O(6), one O(9), and one F(2) atom to form FeO5F octahedra that share corners with three equivalent Fe(4)O5 trigonal bipyramids, corners with three equivalent Fe(5)O5 trigonal bipyramids,  an edgeedge with one Fe(3)O4F2 octahedra, and  an edgeedge with one Fe(2)O5F octahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(4), one O(7), one O(9), and one F(1) atom to form FeO5F octahedra that share corners with three equivalent Fe(4)O5 trigonal bipyramids, corners with three equivalent Fe(6)O5 trigonal bipyramids,  an edgeedge with one Fe(3)O4F2 octahedra, and  an edgeedge with one Fe(1)O5F octahedra. In the third Fe site, Fe(3) is bonded to one O(10), one O(2), one O(5), one O(8), one F(1), and one F(2) atom to form FeO4F2 octahedra that share corners with three equivalent Fe(5)O5 trigonal bipyramids, corners with three equivalent Fe(6)O5 trigonal bipyramids,  an edgeedge with one Fe(1)O5F octahedra, and  an edgeedge with one Fe(2)O5F octahedra. In the fourth Fe site, Fe(4) is bonded to one O(3), one O(4), one O(6), one O(7), and one O(9) atom to form distorted FeO5 trigonal bipyramids that share corners with three equivalent Fe(1)O5F octahedra, corners with three equivalent Fe(2)O5F octahedra,  an edgeedge with one Fe(5)O5 trigonal bipyramid, and  an edgeedge with one Fe(6)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 45-63°. In the fifth Fe site, Fe(5) is bonded to one O(2), one O(3), one O(5), one O(6), and one O(8) atom to form distorted FeO5 trigonal bipyramids that share corners with three equivalent Fe(3)O4F2 octahedra, corners with three equivalent Fe(1)O5F octahedra,  an edgeedge with one Fe(4)O5 trigonal bipyramid, and  an edgeedge with one Fe(6)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 45-67°. In the sixth Fe site, Fe(6) is bonded to one O(10), one O(4), one O(5), one O(7), and one O(8) atom to form distorted FeO5 trigonal bipyramids that share corners with three equivalent Fe(3)O4F2 octahedra, corners with three equivalent Fe(2)O5F octahedra,  an edgeedge with one Fe(4)O5 trigonal bipyramid, and  an edgeedge with one Fe(5)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 38-62°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in an L-shaped geometry to one Fe(1) and one Fe(2) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(3), and one Fe(5) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(5) atom. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Mg(1), one Fe(2), one Fe(4), and one Fe(6) atom. In the fifth O site, O(5) is bonded to one Mg(1), one Fe(3), one Fe(5), and one Fe(6) atom to form a mixture of distorted corner and edge-sharing OMgFe3 trigonal pyramids. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(5) atom. In the seventh O site, O(7) is bonded in a distorted see-saw-like geometry to one Mg(1), one Fe(2), one Fe(4), and one Fe(6) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(3), one Fe(5), and one Fe(6) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(2), and one Fe(4) atom. In the tenth O site, O(10) is bonded to one Mg(1), one Fe(2), one Fe(3), and one Fe(6) atom to form a mixture of corner and edge-sharing OMgFe3 trigonal pyramids. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(2), and one Fe(3) atom. In the second F site, F(2) is bonded in an L-shaped geometry to one Fe(1) and one Fe(3) atom. is represented by the CIF card [CIF]
data_MgFe6(O5F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.043
_cell_length_b   5.058
_cell_length_c   8.733
_cell_angle_alpha   90.883
_cell_angle_beta   87.611
_cell_angle_gamma   101.196
_symmetry_Int_Tables_number   1
_cell_volume   218.304
_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  0.053  0.514  0.494  1.0
  Fe  Fe1  1  0.996  0.007  0.008  1.0
  Fe  Fe2  1  0.967  0.006  0.321  1.0
  Fe  Fe3  1  0.988  0.998  0.683  1.0
  Fe  Fe4  1  0.559  0.430  0.162  1.0
  Fe  Fe5  1  0.427  0.590  0.843  1.0
  Fe  Fe6  1  0.542  0.394  0.512  1.0
  O  O7  1  0.162  0.869  0.163  1.0
  O  O8  1  0.188  0.854  0.841  1.0
  O  O9  1  0.284  0.326  0.003  1.0
  O  O10  1  0.289  0.339  0.344  1.0
  O  O11  1  0.250  0.362  0.665  1.0
  O  O12  1  0.695  0.698  0.005  1.0
  O  O13  1  0.768  0.629  0.352  1.0
  O  O14  1  0.731  0.647  0.665  1.0
  O  O15  1  0.791  0.164  0.165  1.0
  O  O16  1  0.802  0.151  0.506  1.0
  F  F17  1  0.224  0.884  0.506  1.0
  F  F18  1  0.798  0.153  0.848  1.0
[/CIF]
.