The compound described by MgFe6(O5F)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(5), one O(6), one O(7), one F(1), and one F(2) atom to form MgO4F2 octahedra that share  a cornercorner with one Fe(3)O4F2 octahedra,  a cornercorner with one Fe(2)O5F octahedra, corners with two equivalent Fe(6)O5F octahedra,  a cornercorner with one Fe(1)O5 square pyramid,  a cornercorner with one Fe(4)O5 trigonal bipyramid,  a cornercorner with one Fe(5)O5 trigonal bipyramid,  an edgeedge with one Fe(5)O5 trigonal bipyramid,  a faceface with one Fe(3)O4F2 octahedra, and  a faceface with one Fe(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 43-51°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(10), one O(4), one O(8), and one O(9) atom to form distorted FeO5 square pyramids that share  a cornercorner with one Mg(1)O4F2 octahedra,  a cornercorner with one Fe(3)O4F2 octahedra, corners with two equivalent Fe(2)O5F octahedra, corners with three equivalent Fe(6)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 44-73°. In the second Fe site, Fe(2) is bonded to one O(1), one O(3), one O(5), one O(6), one O(8), and one F(2) atom to form FeO5F octahedra that share  a cornercorner with one Mg(1)O4F2 octahedra, corners with two equivalent Fe(1)O5 square pyramids,  a cornercorner with one Fe(4)O5 trigonal bipyramid, corners with three equivalent Fe(5)O5 trigonal bipyramids,  an edgeedge with one Fe(3)O4F2 octahedra,  an edgeedge with one Fe(6)O5F octahedra, and  a faceface with one Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles are 45°. 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 distorted FeO4F2 octahedra that share  a cornercorner with one Mg(1)O4F2 octahedra,  a cornercorner with one Fe(1)O5 square pyramid, corners with two equivalent Fe(4)O5 trigonal bipyramids, corners with two equivalent Fe(5)O5 trigonal bipyramids,  an edgeedge with one Fe(2)O5F octahedra,  an edgeedge with one Fe(6)O5F octahedra, and  a faceface with one Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles are 51°. In the fourth Fe site, Fe(4) is bonded to one O(10), one O(2), one O(3), one O(7), and one O(9) atom to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one Mg(1)O4F2 octahedra,  a cornercorner with one Fe(2)O5F octahedra, corners with two equivalent Fe(3)O4F2 octahedra, corners with three equivalent Fe(6)O5F octahedra,  an edgeedge with one Fe(1)O5 square pyramid, and  an edgeedge with one Fe(5)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 42-69°. 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 trigonal bipyramids that share  a cornercorner with one Mg(1)O4F2 octahedra,  a cornercorner with one Fe(6)O5F octahedra, corners with two equivalent Fe(3)O4F2 octahedra, corners with three equivalent Fe(2)O5F octahedra,  an edgeedge with one Mg(1)O4F2 octahedra,  an edgeedge with one Fe(1)O5 square pyramid, and  an edgeedge with one Fe(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 41-77°. In the sixth Fe site, Fe(6) is bonded to one O(10), one O(3), one O(4), one O(6), one O(9), and one F(1) atom to form FeO5F octahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with three equivalent Fe(1)O5 square pyramids,  a cornercorner with one Fe(5)O5 trigonal bipyramid, corners with three equivalent Fe(4)O5 trigonal bipyramids,  an edgeedge with one Fe(3)O4F2 octahedra, and  an edgeedge with one Fe(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 43-46°. There are ten inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Fe(1), one Fe(2), and one Fe(5) atom to form distorted corner-sharing OMgFe3 tetrahedra. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(3), one Fe(4), and one Fe(5) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(4), and one Fe(6) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(6) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(2), and one Fe(3) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Fe(2), one Fe(5), and one Fe(6) atom. In the seventh O site, O(7) is bonded to one Mg(1), one Fe(3), one Fe(4), and one Fe(5) atom to form corner-sharing OMgFe3 trigonal pyramids. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(5) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(6) atom. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(6) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a T-shaped geometry to one Mg(1), 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(2), and one Fe(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgFe6(O5F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.217
_cell_length_b   5.755
_cell_length_c   5.907
_cell_angle_alpha   67.920
_cell_angle_beta   63.612
_cell_angle_gamma   64.894
_symmetry_Int_Tables_number   1
_cell_volume   220.486
_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  0.488  0.003  0.534  1.0
  Fe  Fe1  1  0.880  0.676  0.677  1.0
  Fe  Fe2  1  0.681  0.362  0.312  1.0
  Fe  Fe3  1  0.304  0.629  0.664  1.0
  Fe  Fe4  1  0.120  0.305  0.311  1.0
  Fe  Fe5  1  0.537  0.031  0.017  1.0
  Fe  Fe6  1  0.981  0.995  0.006  1.0
  O  O7  1  0.677  0.033  0.646  1.0
  O  O8  1  0.330  0.345  0.971  1.0
  O  O9  1  0.954  0.229  0.212  1.0
  O  O10  1  0.034  0.769  0.782  1.0
  O  O11  1  0.411  0.401  0.445  1.0
  O  O12  1  0.696  0.091  0.147  1.0
  O  O13  1  0.336  0.968  0.362  1.0
  O  O14  1  0.676  0.659  0.019  1.0
  O  O15  1  0.992  0.302  0.690  1.0
  O  O16  1  0.004  0.687  0.310  1.0
  F  F17  1  0.288  0.889  0.860  1.0
  F  F18  1  0.605  0.603  0.557  1.0
[/CIF]
.
The compound described by MgFe6(O5F)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(5), one O(6), one O(7), one F(1), and one F(2) atom to form MgO4F2 octahedra that share  a cornercorner with one Fe(3)O4F2 octahedra,  a cornercorner with one Fe(2)O5F octahedra, corners with two equivalent Fe(6)O5F octahedra,  a cornercorner with one Fe(1)O5 square pyramid,  a cornercorner with one Fe(4)O5 trigonal bipyramid,  a cornercorner with one Fe(5)O5 trigonal bipyramid,  an edgeedge with one Fe(5)O5 trigonal bipyramid,  a faceface with one Fe(3)O4F2 octahedra, and  a faceface with one Fe(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 43-51°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(10), one O(4), one O(8), and one O(9) atom to form distorted FeO5 square pyramids that share  a cornercorner with one Mg(1)O4F2 octahedra,  a cornercorner with one Fe(3)O4F2 octahedra, corners with two equivalent Fe(2)O5F octahedra, corners with three equivalent Fe(6)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 44-73°. In the second Fe site, Fe(2) is bonded to one O(1), one O(3), one O(5), one O(6), one O(8), and one F(2) atom to form FeO5F octahedra that share  a cornercorner with one Mg(1)O4F2 octahedra, corners with two equivalent Fe(1)O5 square pyramids,  a cornercorner with one Fe(4)O5 trigonal bipyramid, corners with three equivalent Fe(5)O5 trigonal bipyramids,  an edgeedge with one Fe(3)O4F2 octahedra,  an edgeedge with one Fe(6)O5F octahedra, and  a faceface with one Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles are 45°. 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 distorted FeO4F2 octahedra that share  a cornercorner with one Mg(1)O4F2 octahedra,  a cornercorner with one Fe(1)O5 square pyramid, corners with two equivalent Fe(4)O5 trigonal bipyramids, corners with two equivalent Fe(5)O5 trigonal bipyramids,  an edgeedge with one Fe(2)O5F octahedra,  an edgeedge with one Fe(6)O5F octahedra, and  a faceface with one Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles are 51°. In the fourth Fe site, Fe(4) is bonded to one O(10), one O(2), one O(3), one O(7), and one O(9) atom to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one Mg(1)O4F2 octahedra,  a cornercorner with one Fe(2)O5F octahedra, corners with two equivalent Fe(3)O4F2 octahedra, corners with three equivalent Fe(6)O5F octahedra,  an edgeedge with one Fe(1)O5 square pyramid, and  an edgeedge with one Fe(5)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 42-69°. 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 trigonal bipyramids that share  a cornercorner with one Mg(1)O4F2 octahedra,  a cornercorner with one Fe(6)O5F octahedra, corners with two equivalent Fe(3)O4F2 octahedra, corners with three equivalent Fe(2)O5F octahedra,  an edgeedge with one Mg(1)O4F2 octahedra,  an edgeedge with one Fe(1)O5 square pyramid, and  an edgeedge with one Fe(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 41-77°. In the sixth Fe site, Fe(6) is bonded to one O(10), one O(3), one O(4), one O(6), one O(9), and one F(1) atom to form FeO5F octahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with three equivalent Fe(1)O5 square pyramids,  a cornercorner with one Fe(5)O5 trigonal bipyramid, corners with three equivalent Fe(4)O5 trigonal bipyramids,  an edgeedge with one Fe(3)O4F2 octahedra, and  an edgeedge with one Fe(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 43-46°. There are ten inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Fe(1), one Fe(2), and one Fe(5) atom to form distorted corner-sharing OMgFe3 tetrahedra. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(3), one Fe(4), and one Fe(5) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(4), and one Fe(6) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(6) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(2), and one Fe(3) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Fe(2), one Fe(5), and one Fe(6) atom. In the seventh O site, O(7) is bonded to one Mg(1), one Fe(3), one Fe(4), and one Fe(5) atom to form corner-sharing OMgFe3 trigonal pyramids. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(5) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(6) atom. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(6) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a T-shaped geometry to one Mg(1), 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(2), and one Fe(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgFe6(O5F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.217
_cell_length_b   5.755
_cell_length_c   5.907
_cell_angle_alpha   67.920
_cell_angle_beta   63.612
_cell_angle_gamma   64.894
_symmetry_Int_Tables_number   1
_cell_volume   220.486
_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  0.488  0.003  0.534  1.0
  Fe  Fe1  1  0.880  0.676  0.677  1.0
  Fe  Fe2  1  0.681  0.362  0.312  1.0
  Fe  Fe3  1  0.304  0.629  0.664  1.0
  Fe  Fe4  1  0.120  0.305  0.311  1.0
  Fe  Fe5  1  0.537  0.031  0.017  1.0
  Fe  Fe6  1  0.981  0.995  0.006  1.0
  O  O7  1  0.677  0.033  0.646  1.0
  O  O8  1  0.330  0.345  0.971  1.0
  O  O9  1  0.954  0.229  0.212  1.0
  O  O10  1  0.034  0.769  0.782  1.0
  O  O11  1  0.411  0.401  0.445  1.0
  O  O12  1  0.696  0.091  0.147  1.0
  O  O13  1  0.336  0.968  0.362  1.0
  O  O14  1  0.676  0.659  0.019  1.0
  O  O15  1  0.992  0.302  0.690  1.0
  O  O16  1  0.004  0.687  0.310  1.0
  F  F17  1  0.288  0.889  0.860  1.0
  F  F18  1  0.605  0.603  0.557  1.0
[/CIF]
.