The compound described by MgFe6(OF)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 5-coordinate geometry to one O(6), two equivalent O(5), one F(5), and two equivalent F(6) atoms. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), two equivalent O(1), and one F(6) atom to form distorted FeO3F tetrahedra that share corners with four equivalent Fe(2)O3F2 square pyramids and corners with two equivalent Fe(1)O3F tetrahedra. In the second Fe site, Fe(2) is bonded to one O(1), two equivalent O(2), and two equivalent F(1) atoms to form distorted FeO3F2 square pyramids that share corners with two equivalent Fe(3)O2F4 octahedra, corners with four equivalent Fe(1)O3F tetrahedra, and edges with two equivalent Fe(2)O3F2 square pyramids. The corner-sharing octahedral tilt angles range from 44-45°. In the third Fe site, Fe(3) is bonded to two equivalent O(3), one F(1), one F(3), and two equivalent F(2) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(4)O3F3 octahedra, corners with two equivalent Fe(2)O3F2 square pyramids, and edges with two equivalent Fe(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 46-53°. In the fourth Fe site, Fe(4) is bonded to one O(3), two equivalent O(4), one F(4), and two equivalent F(3) atoms to form FeO3F3 octahedra that share corners with four equivalent Fe(3)O2F4 octahedra, corners with four equivalent Fe(5)O4F2 octahedra, and edges with two equivalent Fe(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. In the fifth Fe site, Fe(5) is bonded to one O(4), one O(6), two equivalent O(5), and two equivalent F(4) atoms to form FeO4F2 octahedra that share corners with four equivalent Fe(4)O3F3 octahedra, corners with four equivalent Fe(6)O3F2 square pyramids, and edges with two equivalent Fe(5)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 48-55°. In the sixth Fe site, Fe(6) is bonded to one O(5), two equivalent O(6), and two equivalent F(5) atoms to form distorted FeO3F2 square pyramids that share corners with four equivalent Fe(5)O4F2 octahedra and edges with two equivalent Fe(6)O3F2 square pyramids. The corner-sharing octahedral tilt angles range from 54-59°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(2) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Fe(3) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(5) and two equivalent Fe(4) atoms. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to two equivalent Mg(1), one Fe(6), and two equivalent Fe(5) atoms. In the sixth O site, O(6) is bonded to one Mg(1), one Fe(5), and two equivalent Fe(6) 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 T-shaped geometry to one Fe(3) and two equivalent Fe(2) atoms. In the second F site, F(2) is bonded in a water-like geometry to two equivalent Fe(3) atoms. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Fe(3) and two equivalent Fe(4) atoms. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Fe(4) and two equivalent Fe(5) atoms. In the fifth F site, F(5) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1) and two equivalent Fe(6) atoms. In the sixth F site, F(6) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mg(1) and one Fe(1) atom. is represented by the CIF card [CIF]
data_MgFe6(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.632
_cell_length_b   5.271
_cell_length_c   3.098
_cell_angle_alpha   90.455
_cell_angle_beta   88.305
_cell_angle_gamma   92.871
_symmetry_Int_Tables_number   1
_cell_volume   238.500
_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  0.844  0.027  0.861  1.0
  Fe  Fe1  1  0.057  0.990  0.062  1.0
  Fe  Fe2  1  0.158  0.517  0.532  1.0
  Fe  Fe3  1  0.353  0.972  0.015  1.0
  Fe  Fe4  1  0.502  0.555  0.502  1.0
  Fe  Fe5  1  0.654  0.006  0.996  1.0
  Fe  Fe6  1  0.775  0.520  0.452  1.0
  O  O7  1  0.076  0.773  0.561  1.0
  O  O8  1  0.125  0.319  0.033  1.0
  O  O9  1  0.409  0.813  0.508  1.0
  O  O10  1  0.567  0.692  0.995  1.0
  O  O11  1  0.727  0.872  0.482  1.0
  O  O12  1  0.749  0.282  0.961  1.0
  F  F13  1  0.247  0.701  0.027  1.0
  F  F14  1  0.290  0.148  0.523  1.0
  F  F15  1  0.435  0.324  0.007  1.0
  F  F16  1  0.582  0.193  0.495  1.0
  F  F17  1  0.869  0.676  0.927  1.0
  F  F18  1  0.922  0.121  0.356  1.0
[/CIF]
.
The compound described by MgFe6(OF)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 5-coordinate geometry to one O(6), two equivalent O(5), one F(5), and two equivalent F(6) atoms. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), two equivalent O(1), and one F(6) atom to form distorted FeO3F tetrahedra that share corners with four equivalent Fe(2)O3F2 square pyramids and corners with two equivalent Fe(1)O3F tetrahedra. In the second Fe site, Fe(2) is bonded to one O(1), two equivalent O(2), and two equivalent F(1) atoms to form distorted FeO3F2 square pyramids that share corners with two equivalent Fe(3)O2F4 octahedra, corners with four equivalent Fe(1)O3F tetrahedra, and edges with two equivalent Fe(2)O3F2 square pyramids. The corner-sharing octahedral tilt angles range from 44-45°. In the third Fe site, Fe(3) is bonded to two equivalent O(3), one F(1), one F(3), and two equivalent F(2) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(4)O3F3 octahedra, corners with two equivalent Fe(2)O3F2 square pyramids, and edges with two equivalent Fe(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 46-53°. In the fourth Fe site, Fe(4) is bonded to one O(3), two equivalent O(4), one F(4), and two equivalent F(3) atoms to form FeO3F3 octahedra that share corners with four equivalent Fe(3)O2F4 octahedra, corners with four equivalent Fe(5)O4F2 octahedra, and edges with two equivalent Fe(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. In the fifth Fe site, Fe(5) is bonded to one O(4), one O(6), two equivalent O(5), and two equivalent F(4) atoms to form FeO4F2 octahedra that share corners with four equivalent Fe(4)O3F3 octahedra, corners with four equivalent Fe(6)O3F2 square pyramids, and edges with two equivalent Fe(5)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 48-55°. In the sixth Fe site, Fe(6) is bonded to one O(5), two equivalent O(6), and two equivalent F(5) atoms to form distorted FeO3F2 square pyramids that share corners with four equivalent Fe(5)O4F2 octahedra and edges with two equivalent Fe(6)O3F2 square pyramids. The corner-sharing octahedral tilt angles range from 54-59°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(2) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Fe(3) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(5) and two equivalent Fe(4) atoms. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to two equivalent Mg(1), one Fe(6), and two equivalent Fe(5) atoms. In the sixth O site, O(6) is bonded to one Mg(1), one Fe(5), and two equivalent Fe(6) 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 T-shaped geometry to one Fe(3) and two equivalent Fe(2) atoms. In the second F site, F(2) is bonded in a water-like geometry to two equivalent Fe(3) atoms. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Fe(3) and two equivalent Fe(4) atoms. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Fe(4) and two equivalent Fe(5) atoms. In the fifth F site, F(5) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1) and two equivalent Fe(6) atoms. In the sixth F site, F(6) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mg(1) and one Fe(1) atom. is represented by the CIF card [CIF]
data_MgFe6(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.632
_cell_length_b   5.271
_cell_length_c   3.098
_cell_angle_alpha   90.455
_cell_angle_beta   88.305
_cell_angle_gamma   92.871
_symmetry_Int_Tables_number   1
_cell_volume   238.500
_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  0.844  0.027  0.861  1.0
  Fe  Fe1  1  0.057  0.990  0.062  1.0
  Fe  Fe2  1  0.158  0.517  0.532  1.0
  Fe  Fe3  1  0.353  0.972  0.015  1.0
  Fe  Fe4  1  0.502  0.555  0.502  1.0
  Fe  Fe5  1  0.654  0.006  0.996  1.0
  Fe  Fe6  1  0.775  0.520  0.452  1.0
  O  O7  1  0.076  0.773  0.561  1.0
  O  O8  1  0.125  0.319  0.033  1.0
  O  O9  1  0.409  0.813  0.508  1.0
  O  O10  1  0.567  0.692  0.995  1.0
  O  O11  1  0.727  0.872  0.482  1.0
  O  O12  1  0.749  0.282  0.961  1.0
  F  F13  1  0.247  0.701  0.027  1.0
  F  F14  1  0.290  0.148  0.523  1.0
  F  F15  1  0.435  0.324  0.007  1.0
  F  F16  1  0.582  0.193  0.495  1.0
  F  F17  1  0.869  0.676  0.927  1.0
  F  F18  1  0.922  0.121  0.356  1.0
[/CIF]
.