The material described by MgFe6(OF)6 crystallizes in the monoclinic Pm space group. Mg(1) is bonded to one O(6), two equivalent O(5), one F(1), and two equivalent F(3) atoms to form MgO3F3 octahedra that share corners with four equivalent Fe(4)O3F3 octahedra, corners with two equivalent Fe(1)O4F square pyramids, edges with two equivalent Mg(1)O3F3 octahedra, edges with two equivalent Fe(2)O2F4 octahedra, and faces with two equivalent Fe(4)O3F3 octahedra. The corner-sharing octahedral tilt angles are 44°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(6), and one F(4) atom to form FeO4F square pyramids that share corners with two equivalent Mg(1)O3F3 octahedra, corners with two equivalent Fe(4)O3F3 octahedra, corners with four equivalent Fe(6)O3F3 octahedra, and edges with two equivalent Fe(1)O4F square pyramids. The corner-sharing octahedral tilt angles range from 44-72°. In the second Fe site, Fe(2) is bonded to one O(3), one O(5), two equivalent F(1), and two equivalent F(5) atoms to form distorted FeO2F4 octahedra that share corners with four equivalent Fe(4)O3F3 octahedra, corners with four equivalent Fe(5)O4F2 octahedra, edges with two equivalent Mg(1)O3F3 octahedra, and edges with two equivalent Fe(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 38-58°. In the third Fe site, Fe(3) is bonded to one O(2), one O(4), two equivalent F(2), and two equivalent F(6) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(6)O3F3 octahedra, corners with four equivalent Fe(5)O4F2 octahedra, and edges with two equivalent Fe(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 49-54°. In the fourth Fe site, Fe(4) is bonded to one O(6), two equivalent O(5), one F(1), and two equivalent F(3) atoms to form distorted FeO3F3 octahedra that share corners with four equivalent Mg(1)O3F3 octahedra, corners with four equivalent Fe(2)O2F4 octahedra, corners with two equivalent Fe(1)O4F square pyramids, edges with two equivalent Fe(4)O3F3 octahedra, and faces with two equivalent Mg(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 38-58°. In the fifth Fe site, Fe(5) is bonded to two equivalent O(3), two equivalent O(4), one F(2), and one F(5) atom to form FeO4F2 octahedra that share corners with four equivalent Fe(2)O2F4 octahedra, corners with four equivalent Fe(3)O2F4 octahedra, and edges with two equivalent Fe(5)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-51°. In the sixth Fe site, Fe(6) is bonded to one O(1), two equivalent O(2), one F(6), and two equivalent F(4) atoms to form distorted FeO3F3 octahedra that share corners with four equivalent Fe(3)O2F4 octahedra, corners with four equivalent Fe(1)O4F square pyramids, and edges with two equivalent Fe(6)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 49-54°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(6) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(6) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(5) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(5) atoms. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to two equivalent Mg(1), one Fe(2), and two equivalent Fe(4) atoms. In the sixth O site, O(6) is bonded to one Mg(1), one Fe(4), and two equivalent Fe(1) atoms to form distorted corner-sharing OMgFe3 tetrahedra. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), 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(5) and two equivalent Fe(3) atoms. In the third F site, F(3) is bonded in a 4-coordinate geometry to two equivalent Mg(1) and two equivalent Fe(4) atoms. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Fe(1) and two equivalent Fe(6) atoms. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Fe(5) and two equivalent Fe(2) atoms. In the sixth F site, F(6) is bonded in a distorted trigonal planar 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   5.146
_cell_length_b   14.603
_cell_length_c   3.041
_cell_angle_alpha   90.023
_cell_angle_beta   89.964
_cell_angle_gamma   90.967
_symmetry_Int_Tables_number   1
_cell_volume   228.486
_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  0.102  0.165  0.488  1.0
  Fe  Fe1  1  0.939  0.972  0.989  1.0
  Fe  Fe2  1  0.040  0.355  0.988  1.0
  Fe  Fe3  1  0.934  0.664  0.987  1.0
  Fe  Fe4  1  0.626  0.177  0.489  1.0
  Fe  Fe5  1  0.502  0.502  0.487  1.0
  Fe  Fe6  1  0.376  0.820  0.488  1.0
  O  O7  1  0.134  0.920  0.489  1.0
  O  O8  1  0.239  0.756  0.988  1.0
  O  O9  1  0.315  0.449  0.987  1.0
  O  O10  1  0.665  0.577  0.987  1.0
  O  O11  1  0.881  0.224  0.989  1.0
  O  O12  1  0.844  0.057  0.489  1.0
  F  F13  1  0.335  0.272  0.489  1.0
  F  F14  1  0.124  0.606  0.487  1.0
  F  F15  1  0.335  0.115  0.988  1.0
  F  F16  1  0.615  0.890  0.989  1.0
  F  F17  1  0.794  0.408  0.488  1.0
  F  F18  1  0.756  0.739  0.487  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(6), two equivalent O(5), one F(1), and two equivalent F(3) atoms to form MgO3F3 octahedra that share corners with four equivalent Fe(4)O3F3 octahedra, corners with two equivalent Fe(1)O4F square pyramids, edges with two equivalent Mg(1)O3F3 octahedra, edges with two equivalent Fe(2)O2F4 octahedra, and faces with two equivalent Fe(4)O3F3 octahedra. The corner-sharing octahedral tilt angles are 44°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(6), and one F(4) atom to form FeO4F square pyramids that share corners with two equivalent Mg(1)O3F3 octahedra, corners with two equivalent Fe(4)O3F3 octahedra, corners with four equivalent Fe(6)O3F3 octahedra, and edges with two equivalent Fe(1)O4F square pyramids. The corner-sharing octahedral tilt angles range from 44-72°. In the second Fe site, Fe(2) is bonded to one O(3), one O(5), two equivalent F(1), and two equivalent F(5) atoms to form distorted FeO2F4 octahedra that share corners with four equivalent Fe(4)O3F3 octahedra, corners with four equivalent Fe(5)O4F2 octahedra, edges with two equivalent Mg(1)O3F3 octahedra, and edges with two equivalent Fe(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 38-58°. In the third Fe site, Fe(3) is bonded to one O(2), one O(4), two equivalent F(2), and two equivalent F(6) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(6)O3F3 octahedra, corners with four equivalent Fe(5)O4F2 octahedra, and edges with two equivalent Fe(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 49-54°. In the fourth Fe site, Fe(4) is bonded to one O(6), two equivalent O(5), one F(1), and two equivalent F(3) atoms to form distorted FeO3F3 octahedra that share corners with four equivalent Mg(1)O3F3 octahedra, corners with four equivalent Fe(2)O2F4 octahedra, corners with two equivalent Fe(1)O4F square pyramids, edges with two equivalent Fe(4)O3F3 octahedra, and faces with two equivalent Mg(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 38-58°. In the fifth Fe site, Fe(5) is bonded to two equivalent O(3), two equivalent O(4), one F(2), and one F(5) atom to form FeO4F2 octahedra that share corners with four equivalent Fe(2)O2F4 octahedra, corners with four equivalent Fe(3)O2F4 octahedra, and edges with two equivalent Fe(5)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-51°. In the sixth Fe site, Fe(6) is bonded to one O(1), two equivalent O(2), one F(6), and two equivalent F(4) atoms to form distorted FeO3F3 octahedra that share corners with four equivalent Fe(3)O2F4 octahedra, corners with four equivalent Fe(1)O4F square pyramids, and edges with two equivalent Fe(6)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 49-54°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(6) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(6) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(5) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(5) atoms. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to two equivalent Mg(1), one Fe(2), and two equivalent Fe(4) atoms. In the sixth O site, O(6) is bonded to one Mg(1), one Fe(4), and two equivalent Fe(1) atoms to form distorted corner-sharing OMgFe3 tetrahedra. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), 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(5) and two equivalent Fe(3) atoms. In the third F site, F(3) is bonded in a 4-coordinate geometry to two equivalent Mg(1) and two equivalent Fe(4) atoms. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Fe(1) and two equivalent Fe(6) atoms. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Fe(5) and two equivalent Fe(2) atoms. In the sixth F site, F(6) is bonded in a distorted trigonal planar 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   5.146
_cell_length_b   14.603
_cell_length_c   3.041
_cell_angle_alpha   90.023
_cell_angle_beta   89.964
_cell_angle_gamma   90.967
_symmetry_Int_Tables_number   1
_cell_volume   228.486
_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  0.102  0.165  0.488  1.0
  Fe  Fe1  1  0.939  0.972  0.989  1.0
  Fe  Fe2  1  0.040  0.355  0.988  1.0
  Fe  Fe3  1  0.934  0.664  0.987  1.0
  Fe  Fe4  1  0.626  0.177  0.489  1.0
  Fe  Fe5  1  0.502  0.502  0.487  1.0
  Fe  Fe6  1  0.376  0.820  0.488  1.0
  O  O7  1  0.134  0.920  0.489  1.0
  O  O8  1  0.239  0.756  0.988  1.0
  O  O9  1  0.315  0.449  0.987  1.0
  O  O10  1  0.665  0.577  0.987  1.0
  O  O11  1  0.881  0.224  0.989  1.0
  O  O12  1  0.844  0.057  0.489  1.0
  F  F13  1  0.335  0.272  0.489  1.0
  F  F14  1  0.124  0.606  0.487  1.0
  F  F15  1  0.335  0.115  0.988  1.0
  F  F16  1  0.615  0.890  0.989  1.0
  F  F17  1  0.794  0.408  0.488  1.0
  F  F18  1  0.756  0.739  0.487  1.0
[/CIF]
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