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(4), one O(8), one F(1), and one F(2) atom to form MgO4F2 octahedra that share  a cornercorner with one Fe(4)O4F2 octahedra, corners with two equivalent Fe(5)O5F octahedra,  a cornercorner with one Fe(2)O5 trigonal bipyramid, edges with two equivalent Fe(1)O4F2 octahedra,  an edgeedge with one Fe(2)O5 trigonal bipyramid, and  a faceface with one Fe(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(4), one O(5), one O(6), one O(8), one F(1), and one F(2) atom to form FeO4F2 octahedra that share corners with two equivalent Fe(5)O5F octahedra, corners with four equivalent Fe(4)O4F2 octahedra, edges with two equivalent Mg(1)O4F2 octahedra,  an edgeedge with one Fe(3)O5 square pyramid, and  an edgeedge with one Fe(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 36-52°. In the second Fe site, Fe(2) is bonded to one O(2), one O(3), one O(4), 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(4)O4F2 octahedra, corners with two equivalent Fe(5)O5F octahedra,  an edgeedge with one Mg(1)O4F2 octahedra,  an edgeedge with one Fe(1)O4F2 octahedra, and  an edgeedge with one Fe(3)O5 square pyramid. The corner-sharing octahedral tilt angles range from 48-75°. In the third Fe site, Fe(3) is bonded to one O(3), one O(5), one O(6), one O(7), and one O(9) atom to form distorted FeO5 square pyramids that share  a cornercorner with one Fe(4)O4F2 octahedra, corners with three equivalent Fe(5)O5F octahedra,  an edgeedge with one Fe(1)O4F2 octahedra, and  an edgeedge with one Fe(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 38-53°. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(10), one O(4), one O(6), one F(1), and one F(2) atom to form distorted FeO4F2 octahedra that share  a cornercorner with one Mg(1)O4F2 octahedra, corners with four equivalent Fe(1)O4F2 octahedra,  a cornercorner with one Fe(3)O5 square pyramid,  a cornercorner with one Fe(2)O5 trigonal bipyramid,  an edgeedge with one Fe(5)O5F octahedra, and  a faceface with one Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 36-52°. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(2), one O(5), one O(7), one O(9), and one F(2) atom to form FeO5F octahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with two equivalent Fe(1)O4F2 octahedra, corners with three equivalent Fe(3)O5 square pyramids, corners with two equivalent Fe(2)O5 trigonal bipyramids, and  an edgeedge with one Fe(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 48-50°. In the sixth Fe site, Fe(6) is bonded in a 6-coordinate geometry to one O(10), one O(2), one O(3), one O(8), one O(9), and one F(1) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Fe(4) and one Fe(5) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Mg(1), one Fe(2), one Fe(5), and one Fe(6) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(6) atom. In the fourth O site, O(4) is bonded to one Mg(1), one Fe(1), one Fe(2), and one Fe(4) atom to form a mixture of distorted edge and corner-sharing OMgFe3 trigonal pyramids. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(5) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), 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(6) atom to form a mixture of distorted edge and corner-sharing OMgFe3 trigonal pyramids. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(5), and one Fe(6) atom. In the tenth O site, O(10) is bonded in a distorted T-shaped geometry to one Mg(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 distorted rectangular see-saw-like geometry to one Mg(1), one Fe(1), one Fe(4), and one Fe(6) atom. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Fe(1), one Fe(4), and one Fe(5) 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   5.099
_cell_length_b   7.715
_cell_length_c   5.691
_cell_angle_alpha   97.929
_cell_angle_beta   96.720
_cell_angle_gamma   85.003
_symmetry_Int_Tables_number   1
_cell_volume   219.645
_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  0.020  0.839  0.347  1.0
  Fe  Fe1  1  0.501  0.652  0.170  1.0
  Fe  Fe2  1  0.545  0.030  0.443  1.0
  Fe  Fe3  1  0.454  0.312  0.855  1.0
  Fe  Fe4  1  0.976  0.645  0.704  1.0
  Fe  Fe5  1  0.992  0.318  0.327  1.0
  Fe  Fe6  1  0.017  0.027  0.952  1.0
  O  O7  1  0.846  0.433  0.608  1.0
  O  O8  1  0.844  0.078  0.275  1.0
  O  O9  1  0.684  0.103  0.779  1.0
  O  O10  1  0.695  0.762  0.461  1.0
  O  O11  1  0.681  0.423  0.128  1.0
  O  O12  1  0.302  0.557  0.874  1.0
  O  O13  1  0.307  0.235  0.530  1.0
  O  O14  1  0.319  0.891  0.188  1.0
  O  O15  1  0.191  0.237  0.044  1.0
  O  O16  1  0.128  0.865  0.698  1.0
  F  F17  1  0.815  0.749  0.005  1.0
  F  F18  1  0.182  0.585  0.350  1.0
[/CIF]
.
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(4), one O(8), one F(1), and one F(2) atom to form MgO4F2 octahedra that share  a cornercorner with one Fe(4)O4F2 octahedra, corners with two equivalent Fe(5)O5F octahedra,  a cornercorner with one Fe(2)O5 trigonal bipyramid, edges with two equivalent Fe(1)O4F2 octahedra,  an edgeedge with one Fe(2)O5 trigonal bipyramid, and  a faceface with one Fe(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(4), one O(5), one O(6), one O(8), one F(1), and one F(2) atom to form FeO4F2 octahedra that share corners with two equivalent Fe(5)O5F octahedra, corners with four equivalent Fe(4)O4F2 octahedra, edges with two equivalent Mg(1)O4F2 octahedra,  an edgeedge with one Fe(3)O5 square pyramid, and  an edgeedge with one Fe(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 36-52°. In the second Fe site, Fe(2) is bonded to one O(2), one O(3), one O(4), 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(4)O4F2 octahedra, corners with two equivalent Fe(5)O5F octahedra,  an edgeedge with one Mg(1)O4F2 octahedra,  an edgeedge with one Fe(1)O4F2 octahedra, and  an edgeedge with one Fe(3)O5 square pyramid. The corner-sharing octahedral tilt angles range from 48-75°. In the third Fe site, Fe(3) is bonded to one O(3), one O(5), one O(6), one O(7), and one O(9) atom to form distorted FeO5 square pyramids that share  a cornercorner with one Fe(4)O4F2 octahedra, corners with three equivalent Fe(5)O5F octahedra,  an edgeedge with one Fe(1)O4F2 octahedra, and  an edgeedge with one Fe(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 38-53°. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(10), one O(4), one O(6), one F(1), and one F(2) atom to form distorted FeO4F2 octahedra that share  a cornercorner with one Mg(1)O4F2 octahedra, corners with four equivalent Fe(1)O4F2 octahedra,  a cornercorner with one Fe(3)O5 square pyramid,  a cornercorner with one Fe(2)O5 trigonal bipyramid,  an edgeedge with one Fe(5)O5F octahedra, and  a faceface with one Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 36-52°. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(2), one O(5), one O(7), one O(9), and one F(2) atom to form FeO5F octahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with two equivalent Fe(1)O4F2 octahedra, corners with three equivalent Fe(3)O5 square pyramids, corners with two equivalent Fe(2)O5 trigonal bipyramids, and  an edgeedge with one Fe(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 48-50°. In the sixth Fe site, Fe(6) is bonded in a 6-coordinate geometry to one O(10), one O(2), one O(3), one O(8), one O(9), and one F(1) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Fe(4) and one Fe(5) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Mg(1), one Fe(2), one Fe(5), and one Fe(6) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(6) atom. In the fourth O site, O(4) is bonded to one Mg(1), one Fe(1), one Fe(2), and one Fe(4) atom to form a mixture of distorted edge and corner-sharing OMgFe3 trigonal pyramids. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(5) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), 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(6) atom to form a mixture of distorted edge and corner-sharing OMgFe3 trigonal pyramids. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(5), and one Fe(6) atom. In the tenth O site, O(10) is bonded in a distorted T-shaped geometry to one Mg(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 distorted rectangular see-saw-like geometry to one Mg(1), one Fe(1), one Fe(4), and one Fe(6) atom. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Fe(1), one Fe(4), and one Fe(5) 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   5.099
_cell_length_b   7.715
_cell_length_c   5.691
_cell_angle_alpha   97.929
_cell_angle_beta   96.720
_cell_angle_gamma   85.003
_symmetry_Int_Tables_number   1
_cell_volume   219.645
_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  0.020  0.839  0.347  1.0
  Fe  Fe1  1  0.501  0.652  0.170  1.0
  Fe  Fe2  1  0.545  0.030  0.443  1.0
  Fe  Fe3  1  0.454  0.312  0.855  1.0
  Fe  Fe4  1  0.976  0.645  0.704  1.0
  Fe  Fe5  1  0.992  0.318  0.327  1.0
  Fe  Fe6  1  0.017  0.027  0.952  1.0
  O  O7  1  0.846  0.433  0.608  1.0
  O  O8  1  0.844  0.078  0.275  1.0
  O  O9  1  0.684  0.103  0.779  1.0
  O  O10  1  0.695  0.762  0.461  1.0
  O  O11  1  0.681  0.423  0.128  1.0
  O  O12  1  0.302  0.557  0.874  1.0
  O  O13  1  0.307  0.235  0.530  1.0
  O  O14  1  0.319  0.891  0.188  1.0
  O  O15  1  0.191  0.237  0.044  1.0
  O  O16  1  0.128  0.865  0.698  1.0
  F  F17  1  0.815  0.749  0.005  1.0
  F  F18  1  0.182  0.585  0.350  1.0
[/CIF]
.