The compound described by Na2FeSO4F3 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(2) atoms to form NaO4F2 octahedra that share corners with two equivalent Fe(1)O2F4 octahedra, corners with four equivalent S(1)O4 tetrahedra, and edges with two equivalent Na(1)O4F2 octahedra. The corner-sharing octahedral tilt angles are 58°. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(1), one F(1), and four equivalent F(2) atoms. Fe(1) is bonded to two equivalent O(3), two equivalent F(1), and two equivalent F(2) atoms to form FeO2F4 octahedra that share corners with two equivalent Na(1)O4F2 octahedra, corners with two equivalent Fe(1)O2F4 octahedra, and corners with two equivalent S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-58°. S(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form SO4 tetrahedra that share corners with two equivalent Fe(1)O2F4 octahedra and corners with four equivalent Na(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 42-60°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(2), two equivalent Na(1), and one S(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Na(1) and one S(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one S(1) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to one Na(2) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded to one Na(1), two equivalent Na(2), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing FNa3Fe tetrahedra. is represented by the CIF card [CIF]
data_Na2FeSO4F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.768
_cell_length_b   7.064
_cell_length_c   7.497
_cell_angle_alpha   89.999
_cell_angle_beta   89.999
_cell_angle_gamma   109.732
_symmetry_Int_Tables_number   1
_cell_volume   287.554
_cell_formula_units_Z   2
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
  F  F0  1  0.051  0.926  0.750  1.0
  F  F1  1  0.949  0.074  0.250  1.0
  F  F2  1  0.349  0.150  0.491  1.0
  F  F3  1  0.651  0.850  0.991  1.0
  F  F4  1  0.651  0.850  0.509  1.0
  F  F5  1  0.349  0.150  0.009  1.0
  Fe  Fe6  1  1.000  1.000  0.500  1.0
  Fe  Fe7  1  0.000  0.000  1.000  1.0
  Na  Na8  1  0.500  0.500  0.500  1.0
  Na  Na9  1  0.500  0.500  0.000  1.0
  Na  Na10  1  0.455  0.935  0.750  1.0
  Na  Na11  1  0.545  0.066  0.250  1.0
  O  O12  1  0.222  0.509  0.750  1.0
  O  O13  1  0.778  0.491  0.250  1.0
  O  O14  1  0.782  0.476  0.750  1.0
  O  O15  1  0.218  0.524  0.250  1.0
  O  O16  1  0.916  0.238  0.587  1.0
  O  O17  1  0.084  0.762  0.087  1.0
  O  O18  1  0.084  0.762  0.413  1.0
  O  O19  1  0.916  0.238  0.913  1.0
  S  S20  1  0.963  0.373  0.750  1.0
  S  S21  1  0.037  0.627  0.250  1.0
[/CIF]
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The compound described by Na2FeSO4F3 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(2) atoms to form NaO4F2 octahedra that share corners with two equivalent Fe(1)O2F4 octahedra, corners with four equivalent S(1)O4 tetrahedra, and edges with two equivalent Na(1)O4F2 octahedra. The corner-sharing octahedral tilt angles are 58°. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(1), one F(1), and four equivalent F(2) atoms. Fe(1) is bonded to two equivalent O(3), two equivalent F(1), and two equivalent F(2) atoms to form FeO2F4 octahedra that share corners with two equivalent Na(1)O4F2 octahedra, corners with two equivalent Fe(1)O2F4 octahedra, and corners with two equivalent S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-58°. S(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form SO4 tetrahedra that share corners with two equivalent Fe(1)O2F4 octahedra and corners with four equivalent Na(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 42-60°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(2), two equivalent Na(1), and one S(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Na(1) and one S(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one S(1) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to one Na(2) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded to one Na(1), two equivalent Na(2), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing FNa3Fe tetrahedra. is represented by the CIF card [CIF]
data_Na2FeSO4F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.768
_cell_length_b   7.064
_cell_length_c   7.497
_cell_angle_alpha   89.999
_cell_angle_beta   89.999
_cell_angle_gamma   109.732
_symmetry_Int_Tables_number   1
_cell_volume   287.554
_cell_formula_units_Z   2
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
  F  F0  1  0.051  0.926  0.750  1.0
  F  F1  1  0.949  0.074  0.250  1.0
  F  F2  1  0.349  0.150  0.491  1.0
  F  F3  1  0.651  0.850  0.991  1.0
  F  F4  1  0.651  0.850  0.509  1.0
  F  F5  1  0.349  0.150  0.009  1.0
  Fe  Fe6  1  1.000  1.000  0.500  1.0
  Fe  Fe7  1  0.000  0.000  1.000  1.0
  Na  Na8  1  0.500  0.500  0.500  1.0
  Na  Na9  1  0.500  0.500  0.000  1.0
  Na  Na10  1  0.455  0.935  0.750  1.0
  Na  Na11  1  0.545  0.066  0.250  1.0
  O  O12  1  0.222  0.509  0.750  1.0
  O  O13  1  0.778  0.491  0.250  1.0
  O  O14  1  0.782  0.476  0.750  1.0
  O  O15  1  0.218  0.524  0.250  1.0
  O  O16  1  0.916  0.238  0.587  1.0
  O  O17  1  0.084  0.762  0.087  1.0
  O  O18  1  0.084  0.762  0.413  1.0
  O  O19  1  0.916  0.238  0.913  1.0
  S  S20  1  0.963  0.373  0.750  1.0
  S  S21  1  0.037  0.627  0.250  1.0
[/CIF]
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