The material structure described by MgFe6(O3F)3 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(3), one O(4), one O(7), one F(1), one F(2), and one F(3) atom to form MgO3F3 octahedra that share  a cornercorner with one Fe(1)O4F2 octahedra, corners with two equivalent Fe(4)O4F2 octahedra,  a cornercorner with one Fe(2)O5 square pyramid,  a cornercorner with one Fe(3)O5 square pyramid,  a cornercorner with one Fe(6)O5 trigonal bipyramid,  an edgeedge with one Fe(3)O5 square pyramid, and  a faceface with one Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 41-49°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(5), one O(7), one O(9), one F(2), and one F(3) atom to form distorted FeO4F2 octahedra that share  a cornercorner with one Mg(1)O3F3 octahedra, corners with two equivalent Fe(2)O5 square pyramids, corners with two equivalent Fe(3)O5 square pyramids, corners with two equivalent Fe(6)O5 trigonal bipyramids,  an edgeedge with one Fe(4)O4F2 octahedra, and  a faceface with one Mg(1)O3F3 octahedra. The corner-sharing octahedral tilt angles are 49°. In the second Fe site, Fe(2) is bonded to one O(1), one O(3), one O(5), one O(6), and one O(8) atom to form distorted FeO5 square pyramids that share  a cornercorner with one Mg(1)O3F3 octahedra, corners with two equivalent Fe(1)O4F2 octahedra, corners with two equivalent Fe(4)O4F2 octahedra,  an edgeedge with one Fe(3)O5 square pyramid, and  an edgeedge with one Fe(6)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 41-72°. In the third Fe site, Fe(3) is bonded to one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form distorted FeO5 square pyramids that share  a cornercorner with one Mg(1)O3F3 octahedra, corners with two equivalent Fe(1)O4F2 octahedra, corners with two equivalent Fe(4)O4F2 octahedra,  an edgeedge with one Mg(1)O3F3 octahedra,  an edgeedge with one Fe(2)O5 square pyramid, and  an edgeedge with one Fe(6)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 34-76°. In the fourth Fe site, Fe(4) is bonded to one O(2), one O(6), one O(8), one O(9), one F(1), and one F(3) atom to form FeO4F2 octahedra that share corners with two equivalent Mg(1)O3F3 octahedra, corners with two equivalent Fe(2)O5 square pyramids, corners with two equivalent Fe(3)O5 square pyramids, corners with two equivalent Fe(6)O5 trigonal bipyramids, and  an edgeedge with one Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 41-44°. In the fifth Fe site, Fe(5) is bonded in a 6-coordinate geometry to one O(1), one O(4), one O(7), one O(8), one F(1), and one F(2) atom. In the sixth Fe site, Fe(6) is bonded to one O(1), one O(2), one O(4), one O(5), and one O(9) atom to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one Mg(1)O3F3 octahedra, corners with two equivalent Fe(1)O4F2 octahedra, corners with two equivalent Fe(4)O4F2 octahedra,  an edgeedge with one Fe(2)O5 square pyramid, and  an edgeedge with one Fe(3)O5 square pyramid. The corner-sharing octahedral tilt angles range from 47-65°. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(2), one Fe(5), and one Fe(6) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(3), one Fe(4), and one Fe(6) atom. In the third O site, O(3) is bonded to one Mg(1), one Fe(1), one Fe(2), and one Fe(3) atom to form distorted corner-sharing OMgFe3 tetrahedra. In the fourth O site, O(4) is bonded to one Mg(1), one Fe(3), one Fe(5), and one Fe(6) atom to form corner-sharing OMgFe3 trigonal pyramids. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(6) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the seventh O site, O(7) is bonded in a distorted see-saw-like geometry to one Mg(1), one Fe(1), one Fe(3), and one Fe(5) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(4), and one Fe(5) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(6) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a T-shaped geometry to one Mg(1), one Fe(4), and one Fe(5) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(1), and one Fe(5) atom. In the third F site, F(3) is bonded in a T-shaped geometry to one Mg(1), one Fe(1), and one Fe(4) atom. is represented by the CIF card [CIF]
data_MgFe6(O3F)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.109
_cell_length_b   5.729
_cell_length_c   5.982
_cell_angle_alpha   83.048
_cell_angle_beta   72.066
_cell_angle_gamma   73.861
_symmetry_Int_Tables_number   1
_cell_volume   222.512
_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  0.663  0.324  0.818  1.0
  Fe  Fe1  1  0.848  0.702  0.641  1.0
  Fe  Fe2  1  0.329  0.729  0.615  1.0
  Fe  Fe3  1  0.679  0.381  0.277  1.0
  Fe  Fe4  1  0.172  0.333  0.328  1.0
  Fe  Fe5  1  0.492  0.926  0.057  1.0
  Fe  Fe6  1  0.006  0.927  0.068  1.0
  O  O7  1  0.304  0.875  0.903  1.0
  O  O8  1  0.968  0.223  0.231  1.0
  O  O9  1  0.627  0.579  0.560  1.0
  O  O10  1  0.709  0.090  0.089  1.0
  O  O11  1  0.042  0.775  0.767  1.0
  O  O12  1  0.372  0.458  0.423  1.0
  O  O13  1  0.678  0.608  0.995  1.0
  O  O14  1  0.325  0.988  0.369  1.0
  O  O15  1  0.005  0.675  0.315  1.0
  F  F16  1  0.366  0.314  0.990  1.0
  F  F17  1  0.666  0.036  0.662  1.0
  F  F18  1  0.972  0.330  0.667  1.0
[/CIF]
.
The material structure described by MgFe6(O3F)3 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(3), one O(4), one O(7), one F(1), one F(2), and one F(3) atom to form MgO3F3 octahedra that share  a cornercorner with one Fe(1)O4F2 octahedra, corners with two equivalent Fe(4)O4F2 octahedra,  a cornercorner with one Fe(2)O5 square pyramid,  a cornercorner with one Fe(3)O5 square pyramid,  a cornercorner with one Fe(6)O5 trigonal bipyramid,  an edgeedge with one Fe(3)O5 square pyramid, and  a faceface with one Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 41-49°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(5), one O(7), one O(9), one F(2), and one F(3) atom to form distorted FeO4F2 octahedra that share  a cornercorner with one Mg(1)O3F3 octahedra, corners with two equivalent Fe(2)O5 square pyramids, corners with two equivalent Fe(3)O5 square pyramids, corners with two equivalent Fe(6)O5 trigonal bipyramids,  an edgeedge with one Fe(4)O4F2 octahedra, and  a faceface with one Mg(1)O3F3 octahedra. The corner-sharing octahedral tilt angles are 49°. In the second Fe site, Fe(2) is bonded to one O(1), one O(3), one O(5), one O(6), and one O(8) atom to form distorted FeO5 square pyramids that share  a cornercorner with one Mg(1)O3F3 octahedra, corners with two equivalent Fe(1)O4F2 octahedra, corners with two equivalent Fe(4)O4F2 octahedra,  an edgeedge with one Fe(3)O5 square pyramid, and  an edgeedge with one Fe(6)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 41-72°. In the third Fe site, Fe(3) is bonded to one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form distorted FeO5 square pyramids that share  a cornercorner with one Mg(1)O3F3 octahedra, corners with two equivalent Fe(1)O4F2 octahedra, corners with two equivalent Fe(4)O4F2 octahedra,  an edgeedge with one Mg(1)O3F3 octahedra,  an edgeedge with one Fe(2)O5 square pyramid, and  an edgeedge with one Fe(6)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 34-76°. In the fourth Fe site, Fe(4) is bonded to one O(2), one O(6), one O(8), one O(9), one F(1), and one F(3) atom to form FeO4F2 octahedra that share corners with two equivalent Mg(1)O3F3 octahedra, corners with two equivalent Fe(2)O5 square pyramids, corners with two equivalent Fe(3)O5 square pyramids, corners with two equivalent Fe(6)O5 trigonal bipyramids, and  an edgeedge with one Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 41-44°. In the fifth Fe site, Fe(5) is bonded in a 6-coordinate geometry to one O(1), one O(4), one O(7), one O(8), one F(1), and one F(2) atom. In the sixth Fe site, Fe(6) is bonded to one O(1), one O(2), one O(4), one O(5), and one O(9) atom to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one Mg(1)O3F3 octahedra, corners with two equivalent Fe(1)O4F2 octahedra, corners with two equivalent Fe(4)O4F2 octahedra,  an edgeedge with one Fe(2)O5 square pyramid, and  an edgeedge with one Fe(3)O5 square pyramid. The corner-sharing octahedral tilt angles range from 47-65°. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(2), one Fe(5), and one Fe(6) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(3), one Fe(4), and one Fe(6) atom. In the third O site, O(3) is bonded to one Mg(1), one Fe(1), one Fe(2), and one Fe(3) atom to form distorted corner-sharing OMgFe3 tetrahedra. In the fourth O site, O(4) is bonded to one Mg(1), one Fe(3), one Fe(5), and one Fe(6) atom to form corner-sharing OMgFe3 trigonal pyramids. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(6) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the seventh O site, O(7) is bonded in a distorted see-saw-like geometry to one Mg(1), one Fe(1), one Fe(3), and one Fe(5) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(4), and one Fe(5) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(6) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a T-shaped geometry to one Mg(1), one Fe(4), and one Fe(5) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(1), and one Fe(5) atom. In the third F site, F(3) is bonded in a T-shaped geometry to one Mg(1), one Fe(1), and one Fe(4) atom. is represented by the CIF card [CIF]
data_MgFe6(O3F)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.109
_cell_length_b   5.729
_cell_length_c   5.982
_cell_angle_alpha   83.048
_cell_angle_beta   72.066
_cell_angle_gamma   73.861
_symmetry_Int_Tables_number   1
_cell_volume   222.512
_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  0.663  0.324  0.818  1.0
  Fe  Fe1  1  0.848  0.702  0.641  1.0
  Fe  Fe2  1  0.329  0.729  0.615  1.0
  Fe  Fe3  1  0.679  0.381  0.277  1.0
  Fe  Fe4  1  0.172  0.333  0.328  1.0
  Fe  Fe5  1  0.492  0.926  0.057  1.0
  Fe  Fe6  1  0.006  0.927  0.068  1.0
  O  O7  1  0.304  0.875  0.903  1.0
  O  O8  1  0.968  0.223  0.231  1.0
  O  O9  1  0.627  0.579  0.560  1.0
  O  O10  1  0.709  0.090  0.089  1.0
  O  O11  1  0.042  0.775  0.767  1.0
  O  O12  1  0.372  0.458  0.423  1.0
  O  O13  1  0.678  0.608  0.995  1.0
  O  O14  1  0.325  0.988  0.369  1.0
  O  O15  1  0.005  0.675  0.315  1.0
  F  F16  1  0.366  0.314  0.990  1.0
  F  F17  1  0.666  0.036  0.662  1.0
  F  F18  1  0.972  0.330  0.667  1.0
[/CIF]
.