The material described by MgFe6(OF)6 crystallizes in the monoclinic Pm space group. Mg(1) is bonded to two equivalent O(2), two equivalent O(6), one F(2), and one F(4) atom to form MgO4F2 octahedra that share edges with two equivalent Mg(1)O4F2 octahedra, edges with two equivalent Fe(4)O3F3 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 5-coordinate geometry to two equivalent O(2), two equivalent O(6), and one F(2) atom. In the second Fe site, Fe(2) is bonded to one O(4), one O(5), two equivalent F(1), and two equivalent F(5) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(4)O3F3 octahedra, corners with four equivalent Fe(5)O3F3 octahedra, and edges with two equivalent Fe(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 49-54°. In the third Fe site, Fe(3) is bonded to one O(3), two equivalent O(1), one F(3), 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 46-54°. In the fourth Fe site, Fe(4) is bonded to one O(6), two equivalent O(5), one F(1), and two equivalent F(2) atoms to form distorted FeO3F3 octahedra that share corners with four equivalent Fe(2)O2F4 octahedra, edges with two equivalent Mg(1)O4F2 octahedra, and edges with two equivalent Fe(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 49-51°. In the fifth Fe site, Fe(5) is bonded to one O(1), two equivalent O(4), one F(5), and two equivalent F(3) atoms to form FeO3F3 octahedra that share corners with four equivalent Fe(2)O2F4 octahedra, corners with four equivalent Fe(3)O3F3 octahedra, and edges with two equivalent Fe(5)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-54°. In the sixth Fe site, Fe(6) is bonded to one O(2), two equivalent O(3), one F(6), and two equivalent F(4) atoms to form distorted FeO3F3 octahedra that share corners with four equivalent Fe(3)O3F3 octahedra, edges with two equivalent Mg(1)O4F2 octahedra, and edges with two equivalent Fe(6)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-54°. 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 a mixture of distorted edge and corner-sharing OMg2Fe3 trigonal bipyramids. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(6) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(5) atoms. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(4) atoms. In the sixth O site, O(6) is bonded to two equivalent Mg(1), one Fe(4), and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing OMg2Fe3 square pyramids. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(4) and two equivalent Fe(2) atoms. In the second F site, F(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(1), and two equivalent Fe(4) atoms. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Fe(3) and two equivalent Fe(5) atoms. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Mg(1) and two equivalent Fe(6) atoms. In the fifth F site, F(5) is bonded in a distorted trigonal planar 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 card [CIF]
data_MgFe6(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.044
_cell_length_b   14.370
_cell_length_c   3.088
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   88.214
_symmetry_Int_Tables_number   1
_cell_volume   223.726
_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  0.529  0.999  0.000  1.0
  Fe  Fe1  1  0.026  0.005  0.000  1.0
  Fe  Fe2  1  0.014  0.340  0.000  1.0
  Fe  Fe3  1  0.000  0.657  0.000  1.0
  Fe  Fe4  1  0.588  0.188  0.500  1.0
  Fe  Fe5  1  0.443  0.497  0.500  1.0
  Fe  Fe6  1  0.419  0.814  0.500  1.0
  O  O7  1  0.163  0.598  0.500  1.0
  O  O8  1  0.281  0.945  0.500  1.0
  O  O9  1  0.245  0.764  0.000  1.0
  O  O10  1  0.306  0.434  0.000  1.0
  O  O11  1  0.761  0.248  0.000  1.0
  O  O12  1  0.770  0.044  0.500  1.0
  F  F13  1  0.221  0.279  0.500  1.0
  F  F14  1  0.327  0.118  0.000  1.0
  F  F15  1  0.663  0.567  0.000  1.0
  F  F16  1  0.678  0.869  0.000  1.0
  F  F17  1  0.819  0.413  0.500  1.0
  F  F18  1  0.759  0.720  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 two equivalent O(2), two equivalent O(6), one F(2), and one F(4) atom to form MgO4F2 octahedra that share edges with two equivalent Mg(1)O4F2 octahedra, edges with two equivalent Fe(4)O3F3 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 5-coordinate geometry to two equivalent O(2), two equivalent O(6), and one F(2) atom. In the second Fe site, Fe(2) is bonded to one O(4), one O(5), two equivalent F(1), and two equivalent F(5) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(4)O3F3 octahedra, corners with four equivalent Fe(5)O3F3 octahedra, and edges with two equivalent Fe(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 49-54°. In the third Fe site, Fe(3) is bonded to one O(3), two equivalent O(1), one F(3), 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 46-54°. In the fourth Fe site, Fe(4) is bonded to one O(6), two equivalent O(5), one F(1), and two equivalent F(2) atoms to form distorted FeO3F3 octahedra that share corners with four equivalent Fe(2)O2F4 octahedra, edges with two equivalent Mg(1)O4F2 octahedra, and edges with two equivalent Fe(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 49-51°. In the fifth Fe site, Fe(5) is bonded to one O(1), two equivalent O(4), one F(5), and two equivalent F(3) atoms to form FeO3F3 octahedra that share corners with four equivalent Fe(2)O2F4 octahedra, corners with four equivalent Fe(3)O3F3 octahedra, and edges with two equivalent Fe(5)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-54°. In the sixth Fe site, Fe(6) is bonded to one O(2), two equivalent O(3), one F(6), and two equivalent F(4) atoms to form distorted FeO3F3 octahedra that share corners with four equivalent Fe(3)O3F3 octahedra, edges with two equivalent Mg(1)O4F2 octahedra, and edges with two equivalent Fe(6)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-54°. 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 a mixture of distorted edge and corner-sharing OMg2Fe3 trigonal bipyramids. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(6) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(5) atoms. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(4) atoms. In the sixth O site, O(6) is bonded to two equivalent Mg(1), one Fe(4), and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing OMg2Fe3 square pyramids. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(4) and two equivalent Fe(2) atoms. In the second F site, F(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(1), and two equivalent Fe(4) atoms. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Fe(3) and two equivalent Fe(5) atoms. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Mg(1) and two equivalent Fe(6) atoms. In the fifth F site, F(5) is bonded in a distorted trigonal planar 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 card [CIF]
data_MgFe6(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.044
_cell_length_b   14.370
_cell_length_c   3.088
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   88.214
_symmetry_Int_Tables_number   1
_cell_volume   223.726
_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  0.529  0.999  0.000  1.0
  Fe  Fe1  1  0.026  0.005  0.000  1.0
  Fe  Fe2  1  0.014  0.340  0.000  1.0
  Fe  Fe3  1  0.000  0.657  0.000  1.0
  Fe  Fe4  1  0.588  0.188  0.500  1.0
  Fe  Fe5  1  0.443  0.497  0.500  1.0
  Fe  Fe6  1  0.419  0.814  0.500  1.0
  O  O7  1  0.163  0.598  0.500  1.0
  O  O8  1  0.281  0.945  0.500  1.0
  O  O9  1  0.245  0.764  0.000  1.0
  O  O10  1  0.306  0.434  0.000  1.0
  O  O11  1  0.761  0.248  0.000  1.0
  O  O12  1  0.770  0.044  0.500  1.0
  F  F13  1  0.221  0.279  0.500  1.0
  F  F14  1  0.327  0.118  0.000  1.0
  F  F15  1  0.663  0.567  0.000  1.0
  F  F16  1  0.678  0.869  0.000  1.0
  F  F17  1  0.819  0.413  0.500  1.0
  F  F18  1  0.759  0.720  0.500  1.0
[/CIF]
.