The material described by MgFe6(OF)6 crystallizes in the triclinic P-1 space group. Mg(1) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(3) atoms to form MgO2F4 octahedra that share corners with four equivalent Fe(3)O3F3 octahedra, edges with two equivalent Fe(2)O3F3 octahedra, edges with two equivalent Fe(1)O4F2 octahedra, and faces with two equivalent Fe(4)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-50°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(3) atoms to form FeO4F2 octahedra that share corners with four equivalent Fe(4)O2F4 octahedra, corners with four equivalent Fe(3)O3F3 octahedra, edges with two equivalent Mg(1)O2F4 octahedra, and edges with two equivalent Fe(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 39-56°. In the second Fe site, Fe(2) is bonded to one O(2), two equivalent O(3), one F(1), one F(2), and one F(3) atom to form distorted FeO3F3 octahedra that share corners with two equivalent Fe(4)O2F4 octahedra, corners with six equivalent Fe(3)O3F3 octahedra,  an edgeedge with one Mg(1)O2F4 octahedra,  an edgeedge with one Fe(2)O3F3 octahedra, and  an edgeedge with one Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 37-57°. In the third Fe site, Fe(3) is bonded to one O(1), one O(2), one O(3), one F(2), and two equivalent F(1) atoms to form FeO3F3 octahedra that share corners with two equivalent Mg(1)O2F4 octahedra, corners with two equivalent Fe(1)O4F2 octahedra, corners with six equivalent Fe(2)O3F3 octahedra,  an edgeedge with one Fe(4)O2F4 octahedra, and  an edgeedge with one Fe(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 37-57°. In the fourth Fe site, Fe(4) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(3) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(2)O3F3 octahedra, corners with four equivalent Fe(1)O4F2 octahedra, edges with two equivalent Fe(3)O3F3 octahedra, and faces with two equivalent Mg(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 39-54°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Fe(1), one Fe(3), and one Fe(4) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(2) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(2) and two equivalent Fe(3) atoms. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Fe(2), one Fe(3), and one Fe(4) atom. In the third F site, F(3) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(1), one Fe(2), and one Fe(4) atom. is represented by the CIF card [CIF]
data_MgFe6(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.936
_cell_length_b   7.850
_cell_length_c   5.791
_cell_angle_alpha   97.338
_cell_angle_beta   93.597
_cell_angle_gamma   88.968
_symmetry_Int_Tables_number   1
_cell_volume   222.086
_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  0.500  0.000  0.000  1.0
  Fe  Fe1  1  0.500  0.000  0.500  1.0
  Fe  Fe2  1  0.480  0.371  0.804  1.0
  Fe  Fe3  1  0.520  0.629  0.196  1.0
  Fe  Fe4  1  0.024  0.689  0.661  1.0
  Fe  Fe5  1  0.976  0.311  0.339  1.0
  Fe  Fe6  1  0.000  0.000  0.000  1.0
  O  O7  1  0.761  0.089  0.268  1.0
  O  O8  1  0.699  0.770  0.462  1.0
  O  O9  1  0.709  0.423  0.111  1.0
  O  O10  1  0.291  0.577  0.889  1.0
  O  O11  1  0.301  0.230  0.538  1.0
  O  O12  1  0.239  0.911  0.732  1.0
  F  F13  1  0.795  0.443  0.625  1.0
  F  F14  1  0.751  0.784  0.956  1.0
  F  F15  1  0.713  0.118  0.785  1.0
  F  F16  1  0.287  0.882  0.215  1.0
  F  F17  1  0.249  0.216  0.044  1.0
  F  F18  1  0.205  0.557  0.375  1.0
[/CIF]
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The material described by MgFe6(OF)6 crystallizes in the triclinic P-1 space group. Mg(1) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(3) atoms to form MgO2F4 octahedra that share corners with four equivalent Fe(3)O3F3 octahedra, edges with two equivalent Fe(2)O3F3 octahedra, edges with two equivalent Fe(1)O4F2 octahedra, and faces with two equivalent Fe(4)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-50°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(3) atoms to form FeO4F2 octahedra that share corners with four equivalent Fe(4)O2F4 octahedra, corners with four equivalent Fe(3)O3F3 octahedra, edges with two equivalent Mg(1)O2F4 octahedra, and edges with two equivalent Fe(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 39-56°. In the second Fe site, Fe(2) is bonded to one O(2), two equivalent O(3), one F(1), one F(2), and one F(3) atom to form distorted FeO3F3 octahedra that share corners with two equivalent Fe(4)O2F4 octahedra, corners with six equivalent Fe(3)O3F3 octahedra,  an edgeedge with one Mg(1)O2F4 octahedra,  an edgeedge with one Fe(2)O3F3 octahedra, and  an edgeedge with one Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 37-57°. In the third Fe site, Fe(3) is bonded to one O(1), one O(2), one O(3), one F(2), and two equivalent F(1) atoms to form FeO3F3 octahedra that share corners with two equivalent Mg(1)O2F4 octahedra, corners with two equivalent Fe(1)O4F2 octahedra, corners with six equivalent Fe(2)O3F3 octahedra,  an edgeedge with one Fe(4)O2F4 octahedra, and  an edgeedge with one Fe(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 37-57°. In the fourth Fe site, Fe(4) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(3) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(2)O3F3 octahedra, corners with four equivalent Fe(1)O4F2 octahedra, edges with two equivalent Fe(3)O3F3 octahedra, and faces with two equivalent Mg(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 39-54°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Fe(1), one Fe(3), and one Fe(4) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(2) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(2) and two equivalent Fe(3) atoms. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Fe(2), one Fe(3), and one Fe(4) atom. In the third F site, F(3) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(1), one Fe(2), and one Fe(4) atom. is represented by the CIF card [CIF]
data_MgFe6(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.936
_cell_length_b   7.850
_cell_length_c   5.791
_cell_angle_alpha   97.338
_cell_angle_beta   93.597
_cell_angle_gamma   88.968
_symmetry_Int_Tables_number   1
_cell_volume   222.086
_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  0.500  0.000  0.000  1.0
  Fe  Fe1  1  0.500  0.000  0.500  1.0
  Fe  Fe2  1  0.480  0.371  0.804  1.0
  Fe  Fe3  1  0.520  0.629  0.196  1.0
  Fe  Fe4  1  0.024  0.689  0.661  1.0
  Fe  Fe5  1  0.976  0.311  0.339  1.0
  Fe  Fe6  1  0.000  0.000  0.000  1.0
  O  O7  1  0.761  0.089  0.268  1.0
  O  O8  1  0.699  0.770  0.462  1.0
  O  O9  1  0.709  0.423  0.111  1.0
  O  O10  1  0.291  0.577  0.889  1.0
  O  O11  1  0.301  0.230  0.538  1.0
  O  O12  1  0.239  0.911  0.732  1.0
  F  F13  1  0.795  0.443  0.625  1.0
  F  F14  1  0.751  0.784  0.956  1.0
  F  F15  1  0.713  0.118  0.785  1.0
  F  F16  1  0.287  0.882  0.215  1.0
  F  F17  1  0.249  0.216  0.044  1.0
  F  F18  1  0.205  0.557  0.375  1.0
[/CIF]
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