The material described by MgFe4(OF)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(2), one F(1), one F(2), one F(3), and one F(4) atom to form distorted MgOF4 trigonal bipyramids that share corners with two equivalent Fe(4)O3F2 trigonal bipyramids and corners with three equivalent Fe(1)O3F2 trigonal bipyramids. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one F(1), and one F(4) atom to form distorted FeO3F2 trigonal bipyramids that share corners with three equivalent Mg(1)OF4 trigonal bipyramids and corners with three equivalent Fe(4)O3F2 trigonal bipyramids. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one F(2), and one F(3) atom. In the third Fe site, Fe(3) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one F(3) atom. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(3), one O(4), one F(2), and one F(4) atom to form distorted FeO3F2 trigonal bipyramids that share corners with two equivalent Mg(1)OF4 trigonal bipyramids and corners with three equivalent Fe(1)O3F2 trigonal bipyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Fe(1), one Fe(2), one Fe(3), and one Fe(4) atom to form a mixture of distorted edge and corner-sharing OFe4 tetrahedra. In the second O site, O(2) is bonded to one Mg(1), one Fe(1), one Fe(2), and one Fe(3) atom to form a mixture of distorted edge and corner-sharing OMgFe3 trigonal pyramids. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Fe(1), one Fe(2), one Fe(3), and one Fe(4) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Fe(2), one Fe(3), and one Fe(4) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 120 degrees geometry to one Mg(1) and one Fe(1) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(2), and one Fe(4) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(2), and one Fe(3) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(1), and one Fe(4) atom. is represented by the CIF card [CIF]
data_MgFe4(OF)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.644
_cell_length_b   5.704
_cell_length_c   5.416
_cell_angle_alpha   93.495
_cell_angle_beta   62.373
_cell_angle_gamma   64.866
_symmetry_Int_Tables_number   1
_cell_volume   155.888
_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  0.785  0.367  0.746  1.0
  Fe  Fe1  1  0.184  0.932  0.017  1.0
  Fe  Fe2  1  0.730  0.680  0.301  1.0
  Fe  Fe3  1  0.307  0.308  0.665  1.0
  Fe  Fe4  1  0.759  0.906  0.858  1.0
  O  O5  1  0.481  0.984  0.767  1.0
  O  O6  1  0.982  0.279  0.954  1.0
  O  O7  1  0.063  0.710  0.917  1.0
  O  O8  1  0.508  0.064  0.285  1.0
  F  F9  1  0.452  0.636  0.090  1.0
  F  F10  1  0.974  0.525  0.496  1.0
  F  F11  1  0.570  0.455  0.561  1.0
  F  F12  1  0.974  0.012  0.458  1.0
[/CIF]
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The material described by MgFe4(OF)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(2), one F(1), one F(2), one F(3), and one F(4) atom to form distorted MgOF4 trigonal bipyramids that share corners with two equivalent Fe(4)O3F2 trigonal bipyramids and corners with three equivalent Fe(1)O3F2 trigonal bipyramids. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one F(1), and one F(4) atom to form distorted FeO3F2 trigonal bipyramids that share corners with three equivalent Mg(1)OF4 trigonal bipyramids and corners with three equivalent Fe(4)O3F2 trigonal bipyramids. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one F(2), and one F(3) atom. In the third Fe site, Fe(3) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one F(3) atom. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(3), one O(4), one F(2), and one F(4) atom to form distorted FeO3F2 trigonal bipyramids that share corners with two equivalent Mg(1)OF4 trigonal bipyramids and corners with three equivalent Fe(1)O3F2 trigonal bipyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Fe(1), one Fe(2), one Fe(3), and one Fe(4) atom to form a mixture of distorted edge and corner-sharing OFe4 tetrahedra. In the second O site, O(2) is bonded to one Mg(1), one Fe(1), one Fe(2), and one Fe(3) atom to form a mixture of distorted edge and corner-sharing OMgFe3 trigonal pyramids. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Fe(1), one Fe(2), one Fe(3), and one Fe(4) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Fe(2), one Fe(3), and one Fe(4) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 120 degrees geometry to one Mg(1) and one Fe(1) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(2), and one Fe(4) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(2), and one Fe(3) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(1), and one Fe(4) atom. is represented by the CIF card [CIF]
data_MgFe4(OF)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.644
_cell_length_b   5.704
_cell_length_c   5.416
_cell_angle_alpha   93.495
_cell_angle_beta   62.373
_cell_angle_gamma   64.866
_symmetry_Int_Tables_number   1
_cell_volume   155.888
_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  0.785  0.367  0.746  1.0
  Fe  Fe1  1  0.184  0.932  0.017  1.0
  Fe  Fe2  1  0.730  0.680  0.301  1.0
  Fe  Fe3  1  0.307  0.308  0.665  1.0
  Fe  Fe4  1  0.759  0.906  0.858  1.0
  O  O5  1  0.481  0.984  0.767  1.0
  O  O6  1  0.982  0.279  0.954  1.0
  O  O7  1  0.063  0.710  0.917  1.0
  O  O8  1  0.508  0.064  0.285  1.0
  F  F9  1  0.452  0.636  0.090  1.0
  F  F10  1  0.974  0.525  0.496  1.0
  F  F11  1  0.570  0.455  0.561  1.0
  F  F12  1  0.974  0.012  0.458  1.0
[/CIF]
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