The compound described by MgFe6(OF)6 crystallizes in the monoclinic P2 space group. Mg(1) is bonded to two equivalent O(3) and four equivalent F(2) atoms to form MgO2F4 octahedra that share corners with two equivalent Fe(2)O2F2 tetrahedra, edges with two equivalent Mg(1)O2F4 octahedra, and edges with four equivalent Fe(4)O4F2 octahedra. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to four equivalent O(1) and two equivalent F(3) atoms to form FeO4F2 octahedra that share corners with eight equivalent Fe(3)O3F3 octahedra and edges with two equivalent Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-50°. In the second Fe site, Fe(2) is bonded to one O(2), one O(3), and two equivalent F(1) atoms to form FeO2F2 tetrahedra that share  a cornercorner with one Mg(1)O2F4 octahedra, corners with two equivalent Fe(4)O4F2 octahedra, corners with four equivalent Fe(3)O3F3 octahedra, and corners with two equivalent Fe(2)O2F2 tetrahedra. The corner-sharing octahedral tilt angles range from 49-67°. In the third Fe site, Fe(3) is bonded to one O(1), two equivalent O(2), one F(1), and two equivalent F(3) atoms to form FeO3F3 octahedra that share corners with four equivalent Fe(1)O4F2 octahedra, corners with four equivalent Fe(2)O2F2 tetrahedra, and edges with two equivalent Fe(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-50°. In the fourth Fe site, Fe(4) is bonded to four equivalent O(3) and two equivalent F(2) atoms to form FeO4F2 octahedra that share corners with four equivalent Fe(2)O2F2 tetrahedra, edges with two equivalent Fe(4)O4F2 octahedra, and edges with four equivalent Mg(1)O2F4 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(3) atoms. In the third O site, O(3) is bonded to one Mg(1), one Fe(2), and two equivalent Fe(4) atoms to form a mixture of distorted corner and edge-sharing OMgFe3 trigonal pyramids. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(2) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to two equivalent Mg(1) and one Fe(4) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Fe(1) 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   5.226
_cell_length_b   14.895
_cell_length_c   3.072
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   101.751
_symmetry_Int_Tables_number   1
_cell_volume   234.065
_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  0.000  0.500  0.976  1.0
  Fe  Fe1  1  0.000  0.000  0.996  1.0
  Fe  Fe2  1  0.171  0.291  0.991  1.0
  Fe  Fe3  1  0.829  0.709  0.991  1.0
  Fe  Fe4  1  0.650  0.154  0.496  1.0
  Fe  Fe5  1  0.500  0.500  0.477  1.0
  Fe  Fe6  1  0.350  0.846  0.496  1.0
  O  O7  1  0.136  0.937  0.496  1.0
  O  O8  1  0.185  0.776  0.996  1.0
  O  O9  1  0.298  0.430  0.978  1.0
  O  O10  1  0.702  0.570  0.978  1.0
  O  O11  1  0.815  0.224  0.996  1.0
  O  O12  1  0.864  0.063  0.496  1.0
  F  F13  1  0.379  0.248  0.492  1.0
  F  F14  1  0.200  0.570  0.477  1.0
  F  F15  1  0.387  0.095  0.996  1.0
  F  F16  1  0.613  0.905  0.996  1.0
  F  F17  1  0.800  0.430  0.477  1.0
  F  F18  1  0.621  0.752  0.492  1.0
[/CIF]
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The compound described by MgFe6(OF)6 crystallizes in the monoclinic P2 space group. Mg(1) is bonded to two equivalent O(3) and four equivalent F(2) atoms to form MgO2F4 octahedra that share corners with two equivalent Fe(2)O2F2 tetrahedra, edges with two equivalent Mg(1)O2F4 octahedra, and edges with four equivalent Fe(4)O4F2 octahedra. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to four equivalent O(1) and two equivalent F(3) atoms to form FeO4F2 octahedra that share corners with eight equivalent Fe(3)O3F3 octahedra and edges with two equivalent Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-50°. In the second Fe site, Fe(2) is bonded to one O(2), one O(3), and two equivalent F(1) atoms to form FeO2F2 tetrahedra that share  a cornercorner with one Mg(1)O2F4 octahedra, corners with two equivalent Fe(4)O4F2 octahedra, corners with four equivalent Fe(3)O3F3 octahedra, and corners with two equivalent Fe(2)O2F2 tetrahedra. The corner-sharing octahedral tilt angles range from 49-67°. In the third Fe site, Fe(3) is bonded to one O(1), two equivalent O(2), one F(1), and two equivalent F(3) atoms to form FeO3F3 octahedra that share corners with four equivalent Fe(1)O4F2 octahedra, corners with four equivalent Fe(2)O2F2 tetrahedra, and edges with two equivalent Fe(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-50°. In the fourth Fe site, Fe(4) is bonded to four equivalent O(3) and two equivalent F(2) atoms to form FeO4F2 octahedra that share corners with four equivalent Fe(2)O2F2 tetrahedra, edges with two equivalent Fe(4)O4F2 octahedra, and edges with four equivalent Mg(1)O2F4 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(3) atoms. In the third O site, O(3) is bonded to one Mg(1), one Fe(2), and two equivalent Fe(4) atoms to form a mixture of distorted corner and edge-sharing OMgFe3 trigonal pyramids. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(2) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to two equivalent Mg(1) and one Fe(4) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Fe(1) 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   5.226
_cell_length_b   14.895
_cell_length_c   3.072
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   101.751
_symmetry_Int_Tables_number   1
_cell_volume   234.065
_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  0.000  0.500  0.976  1.0
  Fe  Fe1  1  0.000  0.000  0.996  1.0
  Fe  Fe2  1  0.171  0.291  0.991  1.0
  Fe  Fe3  1  0.829  0.709  0.991  1.0
  Fe  Fe4  1  0.650  0.154  0.496  1.0
  Fe  Fe5  1  0.500  0.500  0.477  1.0
  Fe  Fe6  1  0.350  0.846  0.496  1.0
  O  O7  1  0.136  0.937  0.496  1.0
  O  O8  1  0.185  0.776  0.996  1.0
  O  O9  1  0.298  0.430  0.978  1.0
  O  O10  1  0.702  0.570  0.978  1.0
  O  O11  1  0.815  0.224  0.996  1.0
  O  O12  1  0.864  0.063  0.496  1.0
  F  F13  1  0.379  0.248  0.492  1.0
  F  F14  1  0.200  0.570  0.477  1.0
  F  F15  1  0.387  0.095  0.996  1.0
  F  F16  1  0.613  0.905  0.996  1.0
  F  F17  1  0.800  0.430  0.477  1.0
  F  F18  1  0.621  0.752  0.492  1.0
[/CIF]
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