The material described by MgFe6(OF)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded to two equivalent O(3), one F(1), one F(3), and two equivalent F(4) atoms to form distorted MgO2F4 octahedra that share corners with two equivalent Fe(4)O3F2 square pyramids, edges with two equivalent Mg(1)O2F4 octahedra, and edges with two equivalent Fe(6)O3F3 octahedra. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 4-coordinate geometry to one O(4), two equivalent O(3), and one F(3) atom. In the second Fe site, Fe(2) is bonded to one O(5), one O(6), two equivalent O(1), and two equivalent F(5) atoms to form FeO4F2 octahedra that share corners with four equivalent Fe(5)O3F3 octahedra, corners with four equivalent Fe(4)O3F2 square pyramids, and edges with two equivalent Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. In the third Fe site, Fe(3) is bonded to one O(4), two equivalent O(2), one F(2), and two equivalent F(6) atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedral tilt angles range from 45-63°. In the fourth Fe site, Fe(4) is bonded to one O(1), two equivalent O(6), and two equivalent F(1) atoms to form distorted FeO3F2 square pyramids that share corners with two equivalent Mg(1)O2F4 octahedra, corners with four equivalent Fe(2)O4F2 octahedra, and edges with two equivalent Fe(4)O3F2 square pyramids. The corner-sharing octahedral tilt angles range from 53-55°. In the fifth Fe site, Fe(5) is bonded to one O(2), two equivalent O(5), one F(5), and two equivalent F(2) atoms to form FeO3F3 octahedra that share corners with four equivalent Fe(3)O3F3 octahedra, corners with four equivalent Fe(2)O4F2 octahedra, and edges with two equivalent Fe(5)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-53°. In the sixth Fe site, Fe(6) is bonded to one O(3), two equivalent O(4), one F(6), and two equivalent F(3) atoms to form distorted FeO3F3 octahedra that share corners with four equivalent Fe(3)O3F3 octahedra, edges with two equivalent Mg(1)O2F4 octahedra, and edges with two equivalent Fe(6)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 45-63°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Fe(2) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(5) and two equivalent Fe(3) atoms. In the third O site, O(3) is bonded to two equivalent Mg(1), one Fe(6), and two equivalent Fe(1) atoms to form OMg2Fe3 square pyramids that share corners with two equivalent F(3)MgFe3 trigonal pyramids, edges with two equivalent O(3)Mg2Fe3 square pyramids, and edges with two equivalent F(3)MgFe3 trigonal pyramids. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Fe(1), one Fe(3), and two equivalent Fe(6) atoms. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(5) atoms. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(4) atoms. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Mg(1) and two equivalent Fe(4) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Fe(3) and two equivalent Fe(5) atoms. In the third F site, F(3) is bonded to one Mg(1), one Fe(1), and two equivalent Fe(6) atoms to form distorted FMgFe3 trigonal pyramids that share corners with two equivalent O(3)Mg2Fe3 square pyramids, corners with two equivalent F(3)MgFe3 trigonal pyramids, and edges with two equivalent O(3)Mg2Fe3 square pyramids. In the fourth F site, F(4) is bonded in a distorted water-like geometry to two equivalent Mg(1) atoms. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Fe(5) and two equivalent Fe(2) atoms. In the sixth F site, F(6) is bonded in a distorted T-shaped geometry to one Fe(6) and two equivalent Fe(3) atoms. is represented by the CIF file [CIF]
data_MgFe6(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.140
_cell_length_b   14.801
_cell_length_c   3.069
_cell_angle_alpha   90.416
_cell_angle_beta   89.285
_cell_angle_gamma   89.350
_symmetry_Int_Tables_number   1
_cell_volume   233.488
_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  0.526  0.001  0.998  1.0
  Fe  Fe1  1  0.057  0.913  0.001  1.0
  Fe  Fe2  1  0.022  0.351  0.012  1.0
  Fe  Fe3  1  0.014  0.661  0.021  1.0
  Fe  Fe4  1  0.515  0.229  0.509  1.0
  Fe  Fe5  1  0.445  0.507  0.513  1.0
  Fe  Fe6  1  0.443  0.801  0.509  1.0
  O  O7  1  0.183  0.286  0.507  1.0
  O  O8  1  0.187  0.607  0.516  1.0
  O  O9  1  0.293  0.947  0.514  1.0
  O  O10  1  0.192  0.776  0.026  1.0
  O  O11  1  0.304  0.444  0.013  1.0
  O  O12  1  0.707  0.269  0.007  1.0
  F  F13  1  0.421  0.130  0.003  1.0
  F  F14  1  0.671  0.567  0.016  1.0
  F  F15  1  0.683  0.868  0.998  1.0
  F  F16  1  0.777  0.017  0.484  1.0
  F  F17  1  0.818  0.421  0.513  1.0
  F  F18  1  0.767  0.712  0.526  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 two equivalent O(3), one F(1), one F(3), and two equivalent F(4) atoms to form distorted MgO2F4 octahedra that share corners with two equivalent Fe(4)O3F2 square pyramids, edges with two equivalent Mg(1)O2F4 octahedra, and edges with two equivalent Fe(6)O3F3 octahedra. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 4-coordinate geometry to one O(4), two equivalent O(3), and one F(3) atom. In the second Fe site, Fe(2) is bonded to one O(5), one O(6), two equivalent O(1), and two equivalent F(5) atoms to form FeO4F2 octahedra that share corners with four equivalent Fe(5)O3F3 octahedra, corners with four equivalent Fe(4)O3F2 square pyramids, and edges with two equivalent Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. In the third Fe site, Fe(3) is bonded to one O(4), two equivalent O(2), one F(2), and two equivalent F(6) atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedral tilt angles range from 45-63°. In the fourth Fe site, Fe(4) is bonded to one O(1), two equivalent O(6), and two equivalent F(1) atoms to form distorted FeO3F2 square pyramids that share corners with two equivalent Mg(1)O2F4 octahedra, corners with four equivalent Fe(2)O4F2 octahedra, and edges with two equivalent Fe(4)O3F2 square pyramids. The corner-sharing octahedral tilt angles range from 53-55°. In the fifth Fe site, Fe(5) is bonded to one O(2), two equivalent O(5), one F(5), and two equivalent F(2) atoms to form FeO3F3 octahedra that share corners with four equivalent Fe(3)O3F3 octahedra, corners with four equivalent Fe(2)O4F2 octahedra, and edges with two equivalent Fe(5)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-53°. In the sixth Fe site, Fe(6) is bonded to one O(3), two equivalent O(4), one F(6), and two equivalent F(3) atoms to form distorted FeO3F3 octahedra that share corners with four equivalent Fe(3)O3F3 octahedra, edges with two equivalent Mg(1)O2F4 octahedra, and edges with two equivalent Fe(6)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 45-63°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Fe(2) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(5) and two equivalent Fe(3) atoms. In the third O site, O(3) is bonded to two equivalent Mg(1), one Fe(6), and two equivalent Fe(1) atoms to form OMg2Fe3 square pyramids that share corners with two equivalent F(3)MgFe3 trigonal pyramids, edges with two equivalent O(3)Mg2Fe3 square pyramids, and edges with two equivalent F(3)MgFe3 trigonal pyramids. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Fe(1), one Fe(3), and two equivalent Fe(6) atoms. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(5) atoms. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(4) atoms. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Mg(1) and two equivalent Fe(4) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Fe(3) and two equivalent Fe(5) atoms. In the third F site, F(3) is bonded to one Mg(1), one Fe(1), and two equivalent Fe(6) atoms to form distorted FMgFe3 trigonal pyramids that share corners with two equivalent O(3)Mg2Fe3 square pyramids, corners with two equivalent F(3)MgFe3 trigonal pyramids, and edges with two equivalent O(3)Mg2Fe3 square pyramids. In the fourth F site, F(4) is bonded in a distorted water-like geometry to two equivalent Mg(1) atoms. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Fe(5) and two equivalent Fe(2) atoms. In the sixth F site, F(6) is bonded in a distorted T-shaped geometry to one Fe(6) and two equivalent Fe(3) atoms. is represented by the CIF file [CIF]
data_MgFe6(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.140
_cell_length_b   14.801
_cell_length_c   3.069
_cell_angle_alpha   90.416
_cell_angle_beta   89.285
_cell_angle_gamma   89.350
_symmetry_Int_Tables_number   1
_cell_volume   233.488
_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  0.526  0.001  0.998  1.0
  Fe  Fe1  1  0.057  0.913  0.001  1.0
  Fe  Fe2  1  0.022  0.351  0.012  1.0
  Fe  Fe3  1  0.014  0.661  0.021  1.0
  Fe  Fe4  1  0.515  0.229  0.509  1.0
  Fe  Fe5  1  0.445  0.507  0.513  1.0
  Fe  Fe6  1  0.443  0.801  0.509  1.0
  O  O7  1  0.183  0.286  0.507  1.0
  O  O8  1  0.187  0.607  0.516  1.0
  O  O9  1  0.293  0.947  0.514  1.0
  O  O10  1  0.192  0.776  0.026  1.0
  O  O11  1  0.304  0.444  0.013  1.0
  O  O12  1  0.707  0.269  0.007  1.0
  F  F13  1  0.421  0.130  0.003  1.0
  F  F14  1  0.671  0.567  0.016  1.0
  F  F15  1  0.683  0.868  0.998  1.0
  F  F16  1  0.777  0.017  0.484  1.0
  F  F17  1  0.818  0.421  0.513  1.0
  F  F18  1  0.767  0.712  0.526  1.0
[/CIF]
.