The material described by MgFe6(OF)6 crystallizes in the monoclinic Pm space group. Mg(1) is bonded to one O(3), two equivalent O(2), one F(3), and two equivalent F(4) atoms to form MgO3F3 octahedra that share corners with four equivalent Fe(1)O3F3 octahedra, corners with two equivalent Fe(4)O4F square pyramids, edges with two equivalent Mg(1)O3F3 octahedra, edges with two equivalent Fe(6)O3F3 octahedra, and faces with two equivalent Fe(1)O3F3 octahedra. The corner-sharing octahedral tilt angles are 41°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), two equivalent O(2), one F(3), and two equivalent F(4) atoms to form distorted FeO3F3 octahedra that share corners with four equivalent Mg(1)O3F3 octahedra, corners with four equivalent Fe(6)O3F3 octahedra, corners with two equivalent Fe(4)O4F square pyramids, edges with two equivalent Fe(1)O3F3 octahedra, and faces with two equivalent Mg(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 40-59°. In the second Fe site, Fe(2) is bonded to one O(5), one O(6), two equivalent F(1), and two equivalent F(5) atoms to form FeO2F4 octahedra that share corners with two equivalent Fe(5)O3F2 square pyramids, corners with four equivalent Fe(4)O4F square pyramids, and edges with two equivalent Fe(2)O2F4 octahedra. In the third Fe site, Fe(3) is bonded to one O(4), two equivalent O(1), one F(2), and two equivalent F(6) atoms to form distorted FeO3F3 octahedra that share corners with four equivalent Fe(6)O3F3 octahedra, corners with four equivalent Fe(5)O3F2 square pyramids, and edges with two equivalent Fe(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the fourth Fe site, Fe(4) is bonded to two equivalent O(3), two equivalent O(6), and one F(1) atom to form FeO4F square pyramids that share corners with two equivalent Mg(1)O3F3 octahedra, corners with two equivalent Fe(1)O3F3 octahedra, corners with four equivalent Fe(2)O2F4 octahedra, and edges with two equivalent Fe(4)O4F square pyramids. The corner-sharing octahedral tilt angles range from 47-71°. In the fifth Fe site, Fe(5) is bonded to one O(1), two equivalent O(5), and two equivalent F(2) atoms to form distorted FeO3F2 square pyramids that share corners with two equivalent Fe(2)O2F4 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 47-55°. In the sixth Fe site, Fe(6) is bonded to one O(2), 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(1)O3F3 octahedra, corners with four equivalent Fe(3)O3F3 octahedra, edges with two equivalent Mg(1)O3F3 octahedra, and edges with two equivalent Fe(6)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 40-59°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(5) and two equivalent Fe(3) atoms. In the second O site, O(2) is bonded to two equivalent Mg(1), one Fe(6), and two equivalent Fe(1) atoms to form distorted OMg2Fe3 square pyramids that share edges with two equivalent O(2)Mg2Fe3 square pyramids and edges with two equivalent O(3)MgFe3 tetrahedra. In the third O site, O(3) is bonded to one Mg(1), one Fe(1), and two equivalent Fe(4) atoms to form distorted OMgFe3 tetrahedra that share corners with two equivalent O(3)MgFe3 tetrahedra and edges with two equivalent O(2)Mg2Fe3 square pyramids. 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 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 T-shaped geometry to one Fe(4) and two equivalent Fe(2) atoms. 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 rectangular see-saw-like geometry to one Mg(1), one Fe(1), and two equivalent Fe(6) atoms. In the fourth F site, F(4) is bonded in a 4-coordinate geometry to two equivalent Mg(1) and two equivalent Fe(1) atoms. In the fifth F site, F(5) is bonded in a water-like geometry to 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 Crystallographic Information File (CIF) [CIF]
data_MgFe6(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.134
_cell_length_b   14.771
_cell_length_c   3.063
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   94.997
_symmetry_Int_Tables_number   1
_cell_volume   231.439
_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  0.574  0.004  0.000  1.0
  Fe  Fe1  1  0.098  0.990  0.000  1.0
  Fe  Fe2  1  0.969  0.344  0.000  1.0
  Fe  Fe3  1  0.022  0.663  0.000  1.0
  Fe  Fe4  1  0.472  0.196  0.500  1.0
  Fe  Fe5  1  0.396  0.507  0.500  1.0
  Fe  Fe6  1  0.470  0.815  0.500  1.0
  O  O7  1  0.143  0.593  0.500  1.0
  O  O8  1  0.336  0.948  0.500  1.0
  O  O9  1  0.353  0.112  0.000  1.0
  O  O10  1  0.291  0.758  0.000  1.0
  O  O11  1  0.276  0.431  0.000  1.0
  O  O12  1  0.676  0.251  0.000  1.0
  F  F13  1  0.154  0.271  0.500  1.0
  F  F14  1  0.636  0.562  0.000  1.0
  F  F15  1  0.765  0.893  0.000  1.0
  F  F16  1  0.828  0.049  0.500  1.0
  F  F17  1  0.808  0.406  0.500  1.0
  F  F18  1  0.803  0.717  0.500  1.0
[/CIF]
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The material described by MgFe6(OF)6 crystallizes in the monoclinic Pm space group. Mg(1) is bonded to one O(3), two equivalent O(2), one F(3), and two equivalent F(4) atoms to form MgO3F3 octahedra that share corners with four equivalent Fe(1)O3F3 octahedra, corners with two equivalent Fe(4)O4F square pyramids, edges with two equivalent Mg(1)O3F3 octahedra, edges with two equivalent Fe(6)O3F3 octahedra, and faces with two equivalent Fe(1)O3F3 octahedra. The corner-sharing octahedral tilt angles are 41°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), two equivalent O(2), one F(3), and two equivalent F(4) atoms to form distorted FeO3F3 octahedra that share corners with four equivalent Mg(1)O3F3 octahedra, corners with four equivalent Fe(6)O3F3 octahedra, corners with two equivalent Fe(4)O4F square pyramids, edges with two equivalent Fe(1)O3F3 octahedra, and faces with two equivalent Mg(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 40-59°. In the second Fe site, Fe(2) is bonded to one O(5), one O(6), two equivalent F(1), and two equivalent F(5) atoms to form FeO2F4 octahedra that share corners with two equivalent Fe(5)O3F2 square pyramids, corners with four equivalent Fe(4)O4F square pyramids, and edges with two equivalent Fe(2)O2F4 octahedra. In the third Fe site, Fe(3) is bonded to one O(4), two equivalent O(1), one F(2), and two equivalent F(6) atoms to form distorted FeO3F3 octahedra that share corners with four equivalent Fe(6)O3F3 octahedra, corners with four equivalent Fe(5)O3F2 square pyramids, and edges with two equivalent Fe(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the fourth Fe site, Fe(4) is bonded to two equivalent O(3), two equivalent O(6), and one F(1) atom to form FeO4F square pyramids that share corners with two equivalent Mg(1)O3F3 octahedra, corners with two equivalent Fe(1)O3F3 octahedra, corners with four equivalent Fe(2)O2F4 octahedra, and edges with two equivalent Fe(4)O4F square pyramids. The corner-sharing octahedral tilt angles range from 47-71°. In the fifth Fe site, Fe(5) is bonded to one O(1), two equivalent O(5), and two equivalent F(2) atoms to form distorted FeO3F2 square pyramids that share corners with two equivalent Fe(2)O2F4 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 47-55°. In the sixth Fe site, Fe(6) is bonded to one O(2), 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(1)O3F3 octahedra, corners with four equivalent Fe(3)O3F3 octahedra, edges with two equivalent Mg(1)O3F3 octahedra, and edges with two equivalent Fe(6)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 40-59°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(5) and two equivalent Fe(3) atoms. In the second O site, O(2) is bonded to two equivalent Mg(1), one Fe(6), and two equivalent Fe(1) atoms to form distorted OMg2Fe3 square pyramids that share edges with two equivalent O(2)Mg2Fe3 square pyramids and edges with two equivalent O(3)MgFe3 tetrahedra. In the third O site, O(3) is bonded to one Mg(1), one Fe(1), and two equivalent Fe(4) atoms to form distorted OMgFe3 tetrahedra that share corners with two equivalent O(3)MgFe3 tetrahedra and edges with two equivalent O(2)Mg2Fe3 square pyramids. 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 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 T-shaped geometry to one Fe(4) and two equivalent Fe(2) atoms. 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 rectangular see-saw-like geometry to one Mg(1), one Fe(1), and two equivalent Fe(6) atoms. In the fourth F site, F(4) is bonded in a 4-coordinate geometry to two equivalent Mg(1) and two equivalent Fe(1) atoms. In the fifth F site, F(5) is bonded in a water-like geometry to 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 Crystallographic Information File (CIF) [CIF]
data_MgFe6(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.134
_cell_length_b   14.771
_cell_length_c   3.063
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   94.997
_symmetry_Int_Tables_number   1
_cell_volume   231.439
_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  0.574  0.004  0.000  1.0
  Fe  Fe1  1  0.098  0.990  0.000  1.0
  Fe  Fe2  1  0.969  0.344  0.000  1.0
  Fe  Fe3  1  0.022  0.663  0.000  1.0
  Fe  Fe4  1  0.472  0.196  0.500  1.0
  Fe  Fe5  1  0.396  0.507  0.500  1.0
  Fe  Fe6  1  0.470  0.815  0.500  1.0
  O  O7  1  0.143  0.593  0.500  1.0
  O  O8  1  0.336  0.948  0.500  1.0
  O  O9  1  0.353  0.112  0.000  1.0
  O  O10  1  0.291  0.758  0.000  1.0
  O  O11  1  0.276  0.431  0.000  1.0
  O  O12  1  0.676  0.251  0.000  1.0
  F  F13  1  0.154  0.271  0.500  1.0
  F  F14  1  0.636  0.562  0.000  1.0
  F  F15  1  0.765  0.893  0.000  1.0
  F  F16  1  0.828  0.049  0.500  1.0
  F  F17  1  0.808  0.406  0.500  1.0
  F  F18  1  0.803  0.717  0.500  1.0
[/CIF]
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