The material structure described by MgFe6(O5F)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(10), two equivalent O(4), two equivalent O(8), and one F(1) atom to form MgO5F octahedra that share edges with two equivalent Mg(1)O5F octahedra, edges with two equivalent Fe(5)O4F2 octahedra, and edges with two equivalent Fe(4)O5F octahedra. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), two equivalent O(5), and two equivalent F(2) atoms to form FeO4F2 octahedra that share corners with two equivalent Fe(5)O4F2 octahedra, corners with two equivalent Fe(4)O5F octahedra, corners with four equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-52°. In the second Fe site, Fe(2) is bonded to one O(3), one O(9), two equivalent O(1), and two equivalent O(2) atoms to form FeO6 octahedra that share corners with four equivalent Fe(1)O4F2 octahedra and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles are 49°. In the third Fe site, Fe(3) is bonded in a 6-coordinate geometry to one O(6), two equivalent O(3), two equivalent O(4), and one F(1) atom. In the fourth Fe site, Fe(4) is bonded to one O(4), two equivalent O(10), two equivalent O(7), and one F(2) atom to form FeO5F octahedra that share corners with two equivalent Fe(1)O4F2 octahedra, edges with two equivalent Mg(1)O5F octahedra, and edges with two equivalent Fe(4)O5F octahedra. The corner-sharing octahedral tilt angles range from 46-47°. In the fifth Fe site, Fe(5) is bonded to one O(5), one O(8), two equivalent O(6), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with two equivalent Fe(1)O4F2 octahedra, edges with two equivalent Mg(1)O5F octahedra, and edges with two equivalent Fe(5)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. In the sixth Fe site, Fe(6) is bonded in a 6-coordinate geometry to one O(10), one O(7), two equivalent O(8), and two equivalent O(9) atoms. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(1) and two equivalent Fe(2) atoms. In the second O site, O(2) is bonded in a distorted 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(2) and two equivalent Fe(3) atoms. In the fourth O site, O(4) is bonded to two equivalent Mg(1), one Fe(4), and two equivalent Fe(3) atoms to form a mixture of distorted corner and edge-sharing OMg2Fe3 trigonal bipyramids. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(5) and two equivalent Fe(1) atoms. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(5) atoms. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Fe(6) and two equivalent Fe(4) atoms. In the eighth O site, O(8) is bonded to two equivalent Mg(1), one Fe(5), and two equivalent Fe(6) atoms to form a mixture of distorted corner and edge-sharing OMg2Fe3 trigonal bipyramids. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(6) atoms. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(6), and two equivalent Fe(4) atoms. There are two 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(3), and two equivalent Fe(5) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Fe(4) and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgFe6(O5F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.828
_cell_length_b   6.873
_cell_length_c   3.004
_cell_angle_alpha   89.826
_cell_angle_beta   90.106
_cell_angle_gamma   70.045
_symmetry_Int_Tables_number   1
_cell_volume   210.144
_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  0.497  0.004  0.016  1.0
  Fe  Fe1  1  0.018  0.989  0.011  1.0
  Fe  Fe2  1  0.997  0.501  0.510  1.0
  Fe  Fe3  1  0.307  0.374  0.014  1.0
  Fe  Fe4  1  0.668  0.184  0.513  1.0
  Fe  Fe5  1  0.330  0.796  0.515  1.0
  Fe  Fe6  1  0.686  0.637  0.005  1.0
  O  O7  1  0.005  0.307  0.007  1.0
  O  O8  1  0.996  0.693  0.013  1.0
  O  O9  1  0.189  0.413  0.512  1.0
  O  O10  1  0.447  0.229  0.514  1.0
  O  O11  1  0.135  0.920  0.512  1.0
  O  O12  1  0.349  0.622  0.016  1.0
  O  O13  1  0.660  0.371  0.011  1.0
  O  O14  1  0.534  0.780  0.517  1.0
  O  O15  1  0.805  0.590  0.507  1.0
  O  O16  1  0.680  0.991  0.013  1.0
  F  F17  1  0.314  0.023  0.014  1.0
  F  F18  1  0.877  0.076  0.511  1.0
[/CIF]
.
The material structure described by MgFe6(O5F)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(10), two equivalent O(4), two equivalent O(8), and one F(1) atom to form MgO5F octahedra that share edges with two equivalent Mg(1)O5F octahedra, edges with two equivalent Fe(5)O4F2 octahedra, and edges with two equivalent Fe(4)O5F octahedra. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), two equivalent O(5), and two equivalent F(2) atoms to form FeO4F2 octahedra that share corners with two equivalent Fe(5)O4F2 octahedra, corners with two equivalent Fe(4)O5F octahedra, corners with four equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-52°. In the second Fe site, Fe(2) is bonded to one O(3), one O(9), two equivalent O(1), and two equivalent O(2) atoms to form FeO6 octahedra that share corners with four equivalent Fe(1)O4F2 octahedra and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles are 49°. In the third Fe site, Fe(3) is bonded in a 6-coordinate geometry to one O(6), two equivalent O(3), two equivalent O(4), and one F(1) atom. In the fourth Fe site, Fe(4) is bonded to one O(4), two equivalent O(10), two equivalent O(7), and one F(2) atom to form FeO5F octahedra that share corners with two equivalent Fe(1)O4F2 octahedra, edges with two equivalent Mg(1)O5F octahedra, and edges with two equivalent Fe(4)O5F octahedra. The corner-sharing octahedral tilt angles range from 46-47°. In the fifth Fe site, Fe(5) is bonded to one O(5), one O(8), two equivalent O(6), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with two equivalent Fe(1)O4F2 octahedra, edges with two equivalent Mg(1)O5F octahedra, and edges with two equivalent Fe(5)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. In the sixth Fe site, Fe(6) is bonded in a 6-coordinate geometry to one O(10), one O(7), two equivalent O(8), and two equivalent O(9) atoms. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(1) and two equivalent Fe(2) atoms. In the second O site, O(2) is bonded in a distorted 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(2) and two equivalent Fe(3) atoms. In the fourth O site, O(4) is bonded to two equivalent Mg(1), one Fe(4), and two equivalent Fe(3) atoms to form a mixture of distorted corner and edge-sharing OMg2Fe3 trigonal bipyramids. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(5) and two equivalent Fe(1) atoms. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(5) atoms. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Fe(6) and two equivalent Fe(4) atoms. In the eighth O site, O(8) is bonded to two equivalent Mg(1), one Fe(5), and two equivalent Fe(6) atoms to form a mixture of distorted corner and edge-sharing OMg2Fe3 trigonal bipyramids. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(6) atoms. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(6), and two equivalent Fe(4) atoms. There are two 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(3), and two equivalent Fe(5) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Fe(4) and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgFe6(O5F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.828
_cell_length_b   6.873
_cell_length_c   3.004
_cell_angle_alpha   89.826
_cell_angle_beta   90.106
_cell_angle_gamma   70.045
_symmetry_Int_Tables_number   1
_cell_volume   210.144
_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  0.497  0.004  0.016  1.0
  Fe  Fe1  1  0.018  0.989  0.011  1.0
  Fe  Fe2  1  0.997  0.501  0.510  1.0
  Fe  Fe3  1  0.307  0.374  0.014  1.0
  Fe  Fe4  1  0.668  0.184  0.513  1.0
  Fe  Fe5  1  0.330  0.796  0.515  1.0
  Fe  Fe6  1  0.686  0.637  0.005  1.0
  O  O7  1  0.005  0.307  0.007  1.0
  O  O8  1  0.996  0.693  0.013  1.0
  O  O9  1  0.189  0.413  0.512  1.0
  O  O10  1  0.447  0.229  0.514  1.0
  O  O11  1  0.135  0.920  0.512  1.0
  O  O12  1  0.349  0.622  0.016  1.0
  O  O13  1  0.660  0.371  0.011  1.0
  O  O14  1  0.534  0.780  0.517  1.0
  O  O15  1  0.805  0.590  0.507  1.0
  O  O16  1  0.680  0.991  0.013  1.0
  F  F17  1  0.314  0.023  0.014  1.0
  F  F18  1  0.877  0.076  0.511  1.0
[/CIF]
.