The material described by MgFe4(O3F)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 4-coordinate geometry to one O(3), one O(5), two equivalent O(1), and two equivalent F(2) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(4), two equivalent O(2), and two equivalent O(6) atoms to form FeO5 square pyramids that share corners with two equivalent Fe(3)O4F2 octahedra and edges with two equivalent Fe(1)O5 square pyramids. The corner-sharing octahedral tilt angles are 53°. In the second Fe site, Fe(2) is bonded to one O(3), one O(5), and two equivalent O(1) atoms to form distorted FeO4 trigonal pyramids that share corners with four equivalent Fe(3)O4F2 octahedra and corners with two equivalent Fe(2)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 56-59°. 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 two equivalent Fe(1)O5 square pyramids, corners with four equivalent Fe(2)O4 trigonal pyramids, and edges with two equivalent Fe(3)O4F2 octahedra. In the fourth Fe site, Fe(4) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(3), and two equivalent O(4) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Mg(1), one Fe(3), and two equivalent Fe(2) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Fe(4) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded to one Mg(1), one Fe(2), and two equivalent Fe(4) atoms to form corner-sharing OMgFe3 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 to one Mg(1), one Fe(2), and two equivalent Fe(3) atoms to form corner-sharing OMgFe3 tetrahedra. In the sixth O site, O(6) is bonded in a distorted 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 water-like geometry to two equivalent Fe(3) atoms. In the second F site, F(2) is bonded in a water-like geometry to two equivalent Mg(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgFe4(O3F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.292
_cell_length_b   9.571
_cell_length_c   3.072
_cell_angle_alpha   90.096
_cell_angle_beta   90.042
_cell_angle_gamma   98.258
_symmetry_Int_Tables_number   1
_cell_volume   153.978
_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  0.619  0.556  0.994  1.0
  Fe  Fe1  1  0.895  0.979  1.000  1.0
  Fe  Fe2  1  0.127  0.431  0.005  1.0
  Fe  Fe3  1  0.593  0.241  0.501  1.0
  Fe  Fe4  1  0.344  0.788  0.498  1.0
  O  O5  1  0.329  0.393  0.505  1.0
  O  O6  1  0.075  0.898  0.500  1.0
  O  O7  1  0.275  0.628  0.001  1.0
  O  O8  1  0.564  0.857  0.998  1.0
  O  O9  1  0.769  0.368  0.001  1.0
  O  O10  1  0.822  0.108  0.500  1.0
  F  F11  1  0.374  0.157  0.001  1.0
  F  F12  1  0.798  0.623  0.495  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 4-coordinate geometry to one O(3), one O(5), two equivalent O(1), and two equivalent F(2) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(4), two equivalent O(2), and two equivalent O(6) atoms to form FeO5 square pyramids that share corners with two equivalent Fe(3)O4F2 octahedra and edges with two equivalent Fe(1)O5 square pyramids. The corner-sharing octahedral tilt angles are 53°. In the second Fe site, Fe(2) is bonded to one O(3), one O(5), and two equivalent O(1) atoms to form distorted FeO4 trigonal pyramids that share corners with four equivalent Fe(3)O4F2 octahedra and corners with two equivalent Fe(2)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 56-59°. 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 two equivalent Fe(1)O5 square pyramids, corners with four equivalent Fe(2)O4 trigonal pyramids, and edges with two equivalent Fe(3)O4F2 octahedra. In the fourth Fe site, Fe(4) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(3), and two equivalent O(4) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Mg(1), one Fe(3), and two equivalent Fe(2) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Fe(4) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded to one Mg(1), one Fe(2), and two equivalent Fe(4) atoms to form corner-sharing OMgFe3 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 to one Mg(1), one Fe(2), and two equivalent Fe(3) atoms to form corner-sharing OMgFe3 tetrahedra. In the sixth O site, O(6) is bonded in a distorted 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 water-like geometry to two equivalent Fe(3) atoms. In the second F site, F(2) is bonded in a water-like geometry to two equivalent Mg(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgFe4(O3F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.292
_cell_length_b   9.571
_cell_length_c   3.072
_cell_angle_alpha   90.096
_cell_angle_beta   90.042
_cell_angle_gamma   98.258
_symmetry_Int_Tables_number   1
_cell_volume   153.978
_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  0.619  0.556  0.994  1.0
  Fe  Fe1  1  0.895  0.979  1.000  1.0
  Fe  Fe2  1  0.127  0.431  0.005  1.0
  Fe  Fe3  1  0.593  0.241  0.501  1.0
  Fe  Fe4  1  0.344  0.788  0.498  1.0
  O  O5  1  0.329  0.393  0.505  1.0
  O  O6  1  0.075  0.898  0.500  1.0
  O  O7  1  0.275  0.628  0.001  1.0
  O  O8  1  0.564  0.857  0.998  1.0
  O  O9  1  0.769  0.368  0.001  1.0
  O  O10  1  0.822  0.108  0.500  1.0
  F  F11  1  0.374  0.157  0.001  1.0
  F  F12  1  0.798  0.623  0.495  1.0
[/CIF]
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