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(6), one F(4), and two equivalent F(1) atoms to form distorted MgO3F3 octahedra that share corners with two equivalent Fe(1)O2F3 square pyramids, corners with three equivalent Fe(4)O3F2 trigonal bipyramids, edges with two equivalent Mg(1)O3F3 octahedra, edges with two equivalent Fe(2)O4F2 octahedra, and edges with two equivalent Fe(4)O3F2 trigonal bipyramids. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(3), one F(3), and two equivalent F(4) atoms to form FeO2F3 square pyramids that share corners with two equivalent Mg(1)O3F3 octahedra, corners with four equivalent Fe(6)O3F2 square pyramids, and edges with two equivalent Fe(1)O2F3 square pyramids. The corner-sharing octahedral tilt angles range from 65-68°. 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 two equivalent Fe(5)O3F2 square pyramids, corners with two equivalent Fe(4)O3F2 trigonal bipyramids, edges with two equivalent Mg(1)O3F3 octahedra, edges with two equivalent Fe(2)O4F2 octahedra, and edges with two equivalent Fe(4)O3F2 trigonal bipyramids. 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 distorted FeO3F3 octahedra that share corners with two equivalent Fe(6)O3F2 square pyramids, corners with four equivalent Fe(5)O3F2 square pyramids, and edges with two equivalent Fe(3)O3F3 octahedra. In the fourth Fe site, Fe(4) is bonded to one O(1), two equivalent O(6), one F(1), and one F(5) atom to form distorted FeO3F2 trigonal bipyramids that share corners with two equivalent Fe(2)O4F2 octahedra, corners with three equivalent Mg(1)O3F3 octahedra, corners with two equivalent Fe(4)O3F2 trigonal bipyramids, edges with two equivalent Mg(1)O3F3 octahedra, and edges with two equivalent Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 16-68°. In the fifth Fe site, Fe(5) is bonded to one O(2), two equivalent O(5), and two equivalent F(2) atoms to form distorted FeO3F2 square pyramids that share corners with two equivalent Fe(2)O4F2 octahedra, corners with four equivalent Fe(3)O3F3 octahedra, and edges with two equivalent Fe(5)O3F2 square pyramids. The corner-sharing octahedral tilt angles range from 45-54°. In the sixth Fe site, Fe(6) is bonded to one O(3), two equivalent O(4), and two equivalent F(3) atoms to form distorted FeO3F2 square pyramids that share corners with two equivalent Fe(3)O3F3 octahedra, corners with four equivalent Fe(1)O2F3 square pyramids, and edges with two equivalent Fe(6)O3F2 square pyramids. The corner-sharing octahedral tilt angles range from 51-54°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Fe(4), and two equivalent Fe(2) atoms to form OMgFe3 trigonal pyramids that share corners with two equivalent O(6)Mg2Fe3 square pyramids, corners with two equivalent O(1)MgFe3 trigonal pyramids, and edges with two equivalent O(6)Mg2Fe3 square pyramids. 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 in a trigonal planar geometry to one Fe(6) and two equivalent Fe(1) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to 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 to two equivalent Mg(1), one Fe(2), and two equivalent Fe(4) atoms to form OMg2Fe3 square pyramids that share corners with two equivalent O(1)MgFe3 trigonal pyramids, edges with two equivalent O(6)Mg2Fe3 square pyramids, and edges with two equivalent O(1)MgFe3 trigonal pyramids. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to two equivalent Mg(1) and one Fe(4) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Fe(3) and two equivalent Fe(5) atoms. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Fe(1) and two equivalent Fe(6) atoms. In the fourth F site, F(4) is bonded in a trigonal non-coplanar geometry to one Mg(1) and two equivalent Fe(1) atoms. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Fe(4) and two equivalent Fe(2) atoms. In the sixth F site, F(6) is bonded in an L-shaped geometry to two equivalent Fe(3) atoms. is represented by the CIF card [CIF]
data_MgFe6(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.211
_cell_length_b   15.534
_cell_length_c   3.059
_cell_angle_alpha   90.592
_cell_angle_beta   93.373
_cell_angle_gamma   95.589
_symmetry_Int_Tables_number   1
_cell_volume   246.018
_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  0.040  0.158  0.522  1.0
  Fe  Fe1  1  0.024  0.959  0.025  1.0
  Fe  Fe2  1  0.064  0.337  0.992  1.0
  Fe  Fe3  1  1.000  0.668  0.029  1.0
  Fe  Fe4  1  0.567  0.243  0.372  1.0
  Fe  Fe5  1  0.374  0.522  0.529  1.0
  Fe  Fe6  1  0.418  0.826  0.557  1.0
  O  O7  1  0.238  0.285  0.514  1.0
  O  O8  1  0.122  0.601  0.533  1.0
  O  O9  1  0.225  0.920  0.551  1.0
  O  O10  1  0.280  0.757  0.044  1.0
  O  O11  1  0.273  0.448  0.018  1.0
  O  O12  1  0.820  0.221  0.941  1.0
  F  F13  1  0.275  0.136  0.054  1.0
  F  F14  1  0.624  0.572  0.032  1.0
  F  F15  1  0.676  0.873  0.061  1.0
  F  F16  1  0.875  0.041  0.485  1.0
  F  F17  1  0.821  0.372  0.467  1.0
  F  F18  1  0.799  0.718  0.524  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(6), one F(4), and two equivalent F(1) atoms to form distorted MgO3F3 octahedra that share corners with two equivalent Fe(1)O2F3 square pyramids, corners with three equivalent Fe(4)O3F2 trigonal bipyramids, edges with two equivalent Mg(1)O3F3 octahedra, edges with two equivalent Fe(2)O4F2 octahedra, and edges with two equivalent Fe(4)O3F2 trigonal bipyramids. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(3), one F(3), and two equivalent F(4) atoms to form FeO2F3 square pyramids that share corners with two equivalent Mg(1)O3F3 octahedra, corners with four equivalent Fe(6)O3F2 square pyramids, and edges with two equivalent Fe(1)O2F3 square pyramids. The corner-sharing octahedral tilt angles range from 65-68°. 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 two equivalent Fe(5)O3F2 square pyramids, corners with two equivalent Fe(4)O3F2 trigonal bipyramids, edges with two equivalent Mg(1)O3F3 octahedra, edges with two equivalent Fe(2)O4F2 octahedra, and edges with two equivalent Fe(4)O3F2 trigonal bipyramids. 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 distorted FeO3F3 octahedra that share corners with two equivalent Fe(6)O3F2 square pyramids, corners with four equivalent Fe(5)O3F2 square pyramids, and edges with two equivalent Fe(3)O3F3 octahedra. In the fourth Fe site, Fe(4) is bonded to one O(1), two equivalent O(6), one F(1), and one F(5) atom to form distorted FeO3F2 trigonal bipyramids that share corners with two equivalent Fe(2)O4F2 octahedra, corners with three equivalent Mg(1)O3F3 octahedra, corners with two equivalent Fe(4)O3F2 trigonal bipyramids, edges with two equivalent Mg(1)O3F3 octahedra, and edges with two equivalent Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 16-68°. In the fifth Fe site, Fe(5) is bonded to one O(2), two equivalent O(5), and two equivalent F(2) atoms to form distorted FeO3F2 square pyramids that share corners with two equivalent Fe(2)O4F2 octahedra, corners with four equivalent Fe(3)O3F3 octahedra, and edges with two equivalent Fe(5)O3F2 square pyramids. The corner-sharing octahedral tilt angles range from 45-54°. In the sixth Fe site, Fe(6) is bonded to one O(3), two equivalent O(4), and two equivalent F(3) atoms to form distorted FeO3F2 square pyramids that share corners with two equivalent Fe(3)O3F3 octahedra, corners with four equivalent Fe(1)O2F3 square pyramids, and edges with two equivalent Fe(6)O3F2 square pyramids. The corner-sharing octahedral tilt angles range from 51-54°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Fe(4), and two equivalent Fe(2) atoms to form OMgFe3 trigonal pyramids that share corners with two equivalent O(6)Mg2Fe3 square pyramids, corners with two equivalent O(1)MgFe3 trigonal pyramids, and edges with two equivalent O(6)Mg2Fe3 square pyramids. 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 in a trigonal planar geometry to one Fe(6) and two equivalent Fe(1) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to 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 to two equivalent Mg(1), one Fe(2), and two equivalent Fe(4) atoms to form OMg2Fe3 square pyramids that share corners with two equivalent O(1)MgFe3 trigonal pyramids, edges with two equivalent O(6)Mg2Fe3 square pyramids, and edges with two equivalent O(1)MgFe3 trigonal pyramids. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to two equivalent Mg(1) and one Fe(4) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Fe(3) and two equivalent Fe(5) atoms. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Fe(1) and two equivalent Fe(6) atoms. In the fourth F site, F(4) is bonded in a trigonal non-coplanar geometry to one Mg(1) and two equivalent Fe(1) atoms. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Fe(4) and two equivalent Fe(2) atoms. In the sixth F site, F(6) is bonded in an L-shaped geometry to two equivalent Fe(3) atoms. is represented by the CIF card [CIF]
data_MgFe6(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.211
_cell_length_b   15.534
_cell_length_c   3.059
_cell_angle_alpha   90.592
_cell_angle_beta   93.373
_cell_angle_gamma   95.589
_symmetry_Int_Tables_number   1
_cell_volume   246.018
_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  0.040  0.158  0.522  1.0
  Fe  Fe1  1  0.024  0.959  0.025  1.0
  Fe  Fe2  1  0.064  0.337  0.992  1.0
  Fe  Fe3  1  1.000  0.668  0.029  1.0
  Fe  Fe4  1  0.567  0.243  0.372  1.0
  Fe  Fe5  1  0.374  0.522  0.529  1.0
  Fe  Fe6  1  0.418  0.826  0.557  1.0
  O  O7  1  0.238  0.285  0.514  1.0
  O  O8  1  0.122  0.601  0.533  1.0
  O  O9  1  0.225  0.920  0.551  1.0
  O  O10  1  0.280  0.757  0.044  1.0
  O  O11  1  0.273  0.448  0.018  1.0
  O  O12  1  0.820  0.221  0.941  1.0
  F  F13  1  0.275  0.136  0.054  1.0
  F  F14  1  0.624  0.572  0.032  1.0
  F  F15  1  0.676  0.873  0.061  1.0
  F  F16  1  0.875  0.041  0.485  1.0
  F  F17  1  0.821  0.372  0.467  1.0
  F  F18  1  0.799  0.718  0.524  1.0
[/CIF]
.