The material described by MgFe4(O3F)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to one O(1), two equivalent O(3), two equivalent O(5), and one F(2) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(4), two equivalent O(2), two equivalent O(6), and one F(1) atom to form FeO5F octahedra that share corners with four equivalent Fe(3)O4F2 octahedra, corners with four equivalent Fe(4)O4 tetrahedra, and edges with two equivalent Fe(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 49-52°. In the second Fe site, Fe(2) is bonded to one O(3), one O(5), two equivalent O(1), and two equivalent F(2) atoms to form FeO4F2 octahedra that share corners with four equivalent Fe(3)O4F2 octahedra,  a cornercorner with one Fe(4)O4 tetrahedra, and edges with two equivalent Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 52-58°. In the third Fe site, Fe(3) is bonded to one O(1), one O(6), two equivalent O(5), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with four equivalent Fe(2)O4F2 octahedra, corners with four equivalent Fe(1)O5F octahedra, and edges with two equivalent Fe(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 49-58°. In the fourth Fe site, Fe(4) is bonded to one O(2), one O(3), and two equivalent O(4) atoms to form FeO4 tetrahedra that share  a cornercorner with one Fe(2)O4F2 octahedra, corners with four equivalent Fe(1)O5F octahedra, and corners with two equivalent Fe(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-57°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Fe(3), and two equivalent Fe(2) atoms to form OMgFe3 trigonal pyramids that share corners with two equivalent O(1)MgFe3 trigonal pyramids and edges with two equivalent O(3)Mg2Fe2 tetrahedra. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded to two equivalent Mg(1), one Fe(2), and one Fe(4) atom to form distorted OMg2Fe2 tetrahedra that share corners with two equivalent O(3)Mg2Fe2 tetrahedra and edges with two equivalent O(1)MgFe3 trigonal pyramids. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(1) 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(2), and two equivalent Fe(3) atoms. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(1) and two equivalent Fe(3) atoms. In the second F site, F(2) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1) and two equivalent Fe(2) atoms. is represented by the CIF card [CIF]
data_MgFe4(O3F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.144
_cell_length_b   9.746
_cell_length_c   3.107
_cell_angle_alpha   99.199
_cell_angle_beta   90.027
_cell_angle_gamma   95.564
_symmetry_Int_Tables_number   1
_cell_volume   153.021
_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  0.554  0.535  0.670  1.0
  Fe  Fe1  1  0.914  0.996  0.903  1.0
  Fe  Fe2  1  0.075  0.456  0.129  1.0
  Fe  Fe3  1  0.541  0.241  0.523  1.0
  Fe  Fe4  1  0.390  0.815  0.312  1.0
  O  O5  1  0.244  0.377  0.590  1.0
  O  O6  1  0.085  0.906  0.357  1.0
  O  O7  1  0.377  0.613  0.210  1.0
  O  O8  1  0.595  0.858  0.834  1.0
  O  O9  1  0.701  0.373  0.090  1.0
  O  O10  1  0.793  0.109  0.460  1.0
  F  F11  1  0.332  0.145  0.975  1.0
  F  F12  1  0.927  0.583  0.697  1.0
[/CIF]
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The material described by MgFe4(O3F)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to one O(1), two equivalent O(3), two equivalent O(5), and one F(2) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(4), two equivalent O(2), two equivalent O(6), and one F(1) atom to form FeO5F octahedra that share corners with four equivalent Fe(3)O4F2 octahedra, corners with four equivalent Fe(4)O4 tetrahedra, and edges with two equivalent Fe(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 49-52°. In the second Fe site, Fe(2) is bonded to one O(3), one O(5), two equivalent O(1), and two equivalent F(2) atoms to form FeO4F2 octahedra that share corners with four equivalent Fe(3)O4F2 octahedra,  a cornercorner with one Fe(4)O4 tetrahedra, and edges with two equivalent Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 52-58°. In the third Fe site, Fe(3) is bonded to one O(1), one O(6), two equivalent O(5), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with four equivalent Fe(2)O4F2 octahedra, corners with four equivalent Fe(1)O5F octahedra, and edges with two equivalent Fe(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 49-58°. In the fourth Fe site, Fe(4) is bonded to one O(2), one O(3), and two equivalent O(4) atoms to form FeO4 tetrahedra that share  a cornercorner with one Fe(2)O4F2 octahedra, corners with four equivalent Fe(1)O5F octahedra, and corners with two equivalent Fe(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-57°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Fe(3), and two equivalent Fe(2) atoms to form OMgFe3 trigonal pyramids that share corners with two equivalent O(1)MgFe3 trigonal pyramids and edges with two equivalent O(3)Mg2Fe2 tetrahedra. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded to two equivalent Mg(1), one Fe(2), and one Fe(4) atom to form distorted OMg2Fe2 tetrahedra that share corners with two equivalent O(3)Mg2Fe2 tetrahedra and edges with two equivalent O(1)MgFe3 trigonal pyramids. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(1) 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(2), and two equivalent Fe(3) atoms. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(1) and two equivalent Fe(3) atoms. In the second F site, F(2) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1) and two equivalent Fe(2) atoms. is represented by the CIF card [CIF]
data_MgFe4(O3F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.144
_cell_length_b   9.746
_cell_length_c   3.107
_cell_angle_alpha   99.199
_cell_angle_beta   90.027
_cell_angle_gamma   95.564
_symmetry_Int_Tables_number   1
_cell_volume   153.021
_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  0.554  0.535  0.670  1.0
  Fe  Fe1  1  0.914  0.996  0.903  1.0
  Fe  Fe2  1  0.075  0.456  0.129  1.0
  Fe  Fe3  1  0.541  0.241  0.523  1.0
  Fe  Fe4  1  0.390  0.815  0.312  1.0
  O  O5  1  0.244  0.377  0.590  1.0
  O  O6  1  0.085  0.906  0.357  1.0
  O  O7  1  0.377  0.613  0.210  1.0
  O  O8  1  0.595  0.858  0.834  1.0
  O  O9  1  0.701  0.373  0.090  1.0
  O  O10  1  0.793  0.109  0.460  1.0
  F  F11  1  0.332  0.145  0.975  1.0
  F  F12  1  0.927  0.583  0.697  1.0
[/CIF]
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