The compound described by MgFe2S2(O4F)2 crystallizes in the triclinic P-1 space group. Mg(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent F(1) atoms to form MgO4F2 octahedra that share corners with two equivalent Fe(1)O4F2 octahedra, corners with four equivalent S(1)O4 tetrahedra, and faces with two equivalent Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles are 43°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with two equivalent Fe(2)O4F2 octahedra, and corners with four equivalent S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-53°. In the second Fe site, Fe(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent F(1) atoms to form distorted FeO4F2 octahedra that share corners with two equivalent Fe(1)O4F2 octahedra, corners with four equivalent S(1)O4 tetrahedra, and faces with two equivalent Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles are 53°. S(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SO4 tetrahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with two equivalent Fe(1)O4F2 octahedra, and corners with two equivalent Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 31-49°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one S(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(1) and one S(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(2), and one S(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(2), and one S(1) atom. F(1) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(1), and one Fe(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgFe2S2(O4F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.139
_cell_length_b   5.624
_cell_length_c   7.593
_cell_angle_alpha   67.734
_cell_angle_beta   69.851
_cell_angle_gamma   88.569
_symmetry_Int_Tables_number   1
_cell_volume   189.214
_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  0.000  0.500  0.000  1.0
  Fe  Fe1  1  0.000  0.500  0.500  1.0
  Fe  Fe2  1  0.000  0.000  0.000  1.0
  S  S3  1  0.631  0.893  0.744  1.0
  S  S4  1  0.369  0.107  0.256  1.0
  O  O5  1  0.728  0.765  0.602  1.0
  O  O6  1  0.272  0.235  0.398  1.0
  O  O7  1  0.677  0.176  0.650  1.0
  O  O8  1  0.323  0.824  0.350  1.0
  O  O9  1  0.320  0.815  0.858  1.0
  O  O10  1  0.680  0.185  0.142  1.0
  O  O11  1  0.767  0.796  0.904  1.0
  O  O12  1  0.233  0.204  0.096  1.0
  F  F13  1  0.926  0.618  0.229  1.0
  F  F14  1  0.074  0.382  0.771  1.0
[/CIF]
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The compound described by MgFe2S2(O4F)2 crystallizes in the triclinic P-1 space group. Mg(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent F(1) atoms to form MgO4F2 octahedra that share corners with two equivalent Fe(1)O4F2 octahedra, corners with four equivalent S(1)O4 tetrahedra, and faces with two equivalent Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles are 43°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with two equivalent Fe(2)O4F2 octahedra, and corners with four equivalent S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-53°. In the second Fe site, Fe(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent F(1) atoms to form distorted FeO4F2 octahedra that share corners with two equivalent Fe(1)O4F2 octahedra, corners with four equivalent S(1)O4 tetrahedra, and faces with two equivalent Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles are 53°. S(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SO4 tetrahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with two equivalent Fe(1)O4F2 octahedra, and corners with two equivalent Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 31-49°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one S(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(1) and one S(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(2), and one S(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(2), and one S(1) atom. F(1) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(1), and one Fe(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgFe2S2(O4F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.139
_cell_length_b   5.624
_cell_length_c   7.593
_cell_angle_alpha   67.734
_cell_angle_beta   69.851
_cell_angle_gamma   88.569
_symmetry_Int_Tables_number   1
_cell_volume   189.214
_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  0.000  0.500  0.000  1.0
  Fe  Fe1  1  0.000  0.500  0.500  1.0
  Fe  Fe2  1  0.000  0.000  0.000  1.0
  S  S3  1  0.631  0.893  0.744  1.0
  S  S4  1  0.369  0.107  0.256  1.0
  O  O5  1  0.728  0.765  0.602  1.0
  O  O6  1  0.272  0.235  0.398  1.0
  O  O7  1  0.677  0.176  0.650  1.0
  O  O8  1  0.323  0.824  0.350  1.0
  O  O9  1  0.320  0.815  0.858  1.0
  O  O10  1  0.680  0.185  0.142  1.0
  O  O11  1  0.767  0.796  0.904  1.0
  O  O12  1  0.233  0.204  0.096  1.0
  F  F13  1  0.926  0.618  0.229  1.0
  F  F14  1  0.074  0.382  0.771  1.0
[/CIF]
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