The material described by MgFe6(OF)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), two equivalent O(2), one F(2), and two equivalent F(1) atoms to form distorted MgO3F3 octahedra that share edges with two equivalent Mg(1)O3F3 octahedra and edges with two equivalent Fe(1)O3F3 octahedra. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), two equivalent O(1), one F(5), and two equivalent F(6) atoms to form FeO3F3 octahedra that share edges with two equivalent Mg(1)O3F3 octahedra and edges with two equivalent Fe(1)O3F3 octahedra. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to one O(1), two equivalent O(2), one F(2), and two equivalent F(1) atoms. In the third Fe site, Fe(3) is bonded in a 5-coordinate geometry to two equivalent O(3), one F(3), and two equivalent F(2) atoms. In the fourth Fe site, Fe(4) is bonded to one O(3), two equivalent O(4), one F(4), and two equivalent F(3) atoms to form FeO3F3 octahedra that share corners with four equivalent Fe(5)O4F2 octahedra and edges with two equivalent Fe(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. In the fifth Fe site, Fe(5) is bonded to one O(4), one O(6), two equivalent O(5), and two equivalent F(4) atoms to form FeO4F2 octahedra that share corners with four equivalent Fe(4)O3F3 octahedra and edges with two equivalent Fe(5)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. In the sixth Fe site, Fe(6) is bonded in a 6-coordinate geometry to one O(5), two equivalent O(6), one F(6), and two equivalent F(5) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Fe(2), and two equivalent Fe(1) atoms to form OMgFe3 trigonal pyramids that share corners with two equivalent O(2)Mg2Fe3 square pyramids, corners with two equivalent O(1)MgFe3 trigonal pyramids, and edges with two equivalent O(2)Mg2Fe3 square pyramids. In the second O site, O(2) is bonded to two equivalent Mg(1), one Fe(1), and two equivalent Fe(2) atoms to form distorted OMg2Fe3 square pyramids that share corners with two equivalent O(1)MgFe3 trigonal pyramids, edges with two equivalent O(2)Mg2Fe3 square pyramids, and edges with two equivalent O(1)MgFe3 trigonal pyramids. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one Fe(4) and two equivalent Fe(3) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(5) and two equivalent Fe(4) atoms. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(6) and two equivalent Fe(5) atoms. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Fe(5) and two equivalent Fe(6) atoms. There are six inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to two equivalent Mg(1) and two equivalent Fe(2) atoms. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(2), and two equivalent Fe(3) atoms. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Fe(3) and two equivalent Fe(4) atoms. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Fe(4) and two equivalent Fe(5) atoms. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Fe(1) and two equivalent Fe(6) atoms. In the sixth F site, F(6) is bonded in a 3-coordinate geometry to one Fe(6) and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_MgFe6(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.297
_cell_length_b   5.143
_cell_length_c   3.109
_cell_angle_alpha   89.919
_cell_angle_beta   90.124
_cell_angle_gamma   87.417
_symmetry_Int_Tables_number   1
_cell_volume   228.384
_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  0.183  0.918  0.492  1.0
  Fe  Fe1  1  0.995  0.941  0.992  1.0
  Fe  Fe2  1  0.127  0.418  0.494  1.0
  Fe  Fe3  1  0.381  0.050  0.982  1.0
  Fe  Fe4  1  0.514  0.612  0.485  1.0
  Fe  Fe5  1  0.675  0.019  0.986  1.0
  Fe  Fe6  1  0.801  0.513  0.487  1.0
  O  O7  1  0.053  0.750  0.493  1.0
  O  O8  1  0.109  0.155  0.994  1.0
  O  O9  1  0.402  0.832  0.483  1.0
  O  O10  1  0.575  0.759  0.985  1.0
  O  O11  1  0.737  0.848  0.487  1.0
  O  O12  1  0.762  0.328  0.987  1.0
  F  F13  1  0.213  0.684  0.993  1.0
  F  F14  1  0.267  0.212  0.497  1.0
  F  F15  1  0.452  0.390  0.986  1.0
  F  F16  1  0.603  0.238  0.486  1.0
  F  F17  1  0.894  0.666  0.990  1.0
  F  F18  1  0.934  0.151  0.491  1.0
[/CIF]
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The material described by MgFe6(OF)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), two equivalent O(2), one F(2), and two equivalent F(1) atoms to form distorted MgO3F3 octahedra that share edges with two equivalent Mg(1)O3F3 octahedra and edges with two equivalent Fe(1)O3F3 octahedra. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), two equivalent O(1), one F(5), and two equivalent F(6) atoms to form FeO3F3 octahedra that share edges with two equivalent Mg(1)O3F3 octahedra and edges with two equivalent Fe(1)O3F3 octahedra. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to one O(1), two equivalent O(2), one F(2), and two equivalent F(1) atoms. In the third Fe site, Fe(3) is bonded in a 5-coordinate geometry to two equivalent O(3), one F(3), and two equivalent F(2) atoms. In the fourth Fe site, Fe(4) is bonded to one O(3), two equivalent O(4), one F(4), and two equivalent F(3) atoms to form FeO3F3 octahedra that share corners with four equivalent Fe(5)O4F2 octahedra and edges with two equivalent Fe(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. In the fifth Fe site, Fe(5) is bonded to one O(4), one O(6), two equivalent O(5), and two equivalent F(4) atoms to form FeO4F2 octahedra that share corners with four equivalent Fe(4)O3F3 octahedra and edges with two equivalent Fe(5)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. In the sixth Fe site, Fe(6) is bonded in a 6-coordinate geometry to one O(5), two equivalent O(6), one F(6), and two equivalent F(5) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Fe(2), and two equivalent Fe(1) atoms to form OMgFe3 trigonal pyramids that share corners with two equivalent O(2)Mg2Fe3 square pyramids, corners with two equivalent O(1)MgFe3 trigonal pyramids, and edges with two equivalent O(2)Mg2Fe3 square pyramids. In the second O site, O(2) is bonded to two equivalent Mg(1), one Fe(1), and two equivalent Fe(2) atoms to form distorted OMg2Fe3 square pyramids that share corners with two equivalent O(1)MgFe3 trigonal pyramids, edges with two equivalent O(2)Mg2Fe3 square pyramids, and edges with two equivalent O(1)MgFe3 trigonal pyramids. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one Fe(4) and two equivalent Fe(3) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(5) and two equivalent Fe(4) atoms. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(6) and two equivalent Fe(5) atoms. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Fe(5) and two equivalent Fe(6) atoms. There are six inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to two equivalent Mg(1) and two equivalent Fe(2) atoms. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(2), and two equivalent Fe(3) atoms. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Fe(3) and two equivalent Fe(4) atoms. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Fe(4) and two equivalent Fe(5) atoms. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Fe(1) and two equivalent Fe(6) atoms. In the sixth F site, F(6) is bonded in a 3-coordinate geometry to one Fe(6) and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_MgFe6(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.297
_cell_length_b   5.143
_cell_length_c   3.109
_cell_angle_alpha   89.919
_cell_angle_beta   90.124
_cell_angle_gamma   87.417
_symmetry_Int_Tables_number   1
_cell_volume   228.384
_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  0.183  0.918  0.492  1.0
  Fe  Fe1  1  0.995  0.941  0.992  1.0
  Fe  Fe2  1  0.127  0.418  0.494  1.0
  Fe  Fe3  1  0.381  0.050  0.982  1.0
  Fe  Fe4  1  0.514  0.612  0.485  1.0
  Fe  Fe5  1  0.675  0.019  0.986  1.0
  Fe  Fe6  1  0.801  0.513  0.487  1.0
  O  O7  1  0.053  0.750  0.493  1.0
  O  O8  1  0.109  0.155  0.994  1.0
  O  O9  1  0.402  0.832  0.483  1.0
  O  O10  1  0.575  0.759  0.985  1.0
  O  O11  1  0.737  0.848  0.487  1.0
  O  O12  1  0.762  0.328  0.987  1.0
  F  F13  1  0.213  0.684  0.993  1.0
  F  F14  1  0.267  0.212  0.497  1.0
  F  F15  1  0.452  0.390  0.986  1.0
  F  F16  1  0.603  0.238  0.486  1.0
  F  F17  1  0.894  0.666  0.990  1.0
  F  F18  1  0.934  0.151  0.491  1.0
[/CIF]
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