The compound described by NaFeH4SO6F 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 one O(4), two equivalent O(5), two equivalent O(8), and one F(1) atom to form distorted NaO5F pentagonal pyramids that share corners with two equivalent Fe(1)O4F2 octahedra,  a cornercorner with one S(2)O4 tetrahedra, corners with two equivalent S(1)O4 tetrahedra, and edges with two equivalent Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles are 66°. In the second Na site, Na(2) is bonded to one O(3), two equivalent O(6), two equivalent O(7), and one F(2) atom to form distorted NaO5F pentagonal pyramids that share corners with two equivalent Fe(2)O4F2 octahedra,  a cornercorner with one S(1)O4 tetrahedra, corners with two equivalent S(2)O4 tetrahedra, and edges with two equivalent Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles are 66°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(6), two equivalent O(8), and two equivalent F(2) atoms to form FeO4F2 octahedra that share corners with two equivalent Fe(1)O4F2 octahedra, corners with two equivalent Na(1)O5F pentagonal pyramids, corners with two equivalent S(2)O4 tetrahedra, and edges with two equivalent Na(2)O5F pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. In the second Fe site, Fe(2) is bonded to two equivalent O(5), two equivalent O(7), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with two equivalent Fe(2)O4F2 octahedra, corners with two equivalent Na(2)O5F pentagonal pyramids, corners with two equivalent S(1)O4 tetrahedra, and edges with two equivalent Na(1)O5F pentagonal pyramids. The corner-sharing octahedral tilt angles are 50°. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(7) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(8) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(7) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(8) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded to one O(1), one O(3), and two equivalent O(5) atoms to form SO4 tetrahedra that share corners with two equivalent Fe(2)O4F2 octahedra,  a cornercorner with one Na(2)O5F pentagonal pyramid, and corners with two equivalent Na(1)O5F pentagonal pyramids. The corner-sharing octahedral tilt angles are 52°. In the second S site, S(2) is bonded to one O(2), one O(4), and two equivalent O(6) atoms to form SO4 tetrahedra that share corners with two equivalent Fe(1)O4F2 octahedra,  a cornercorner with one Na(1)O5F pentagonal pyramid, and corners with two equivalent Na(2)O5F pentagonal pyramids. The corner-sharing octahedral tilt angles are 53°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one S(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one S(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Na(2) and one S(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Na(1) and one S(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Na(1), one Fe(2), and one S(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Na(2), one Fe(1), and one S(2) atom. In the seventh O site, O(7) is bonded in a distorted water-like geometry to one Na(2), one Fe(2), one H(1), and one H(3) atom. In the eighth O site, O(8) is bonded in a distorted water-like geometry to one Na(1), one Fe(1), one H(2), and one H(4) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Na(1) and two equivalent Fe(2) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to one Na(2) and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaFeH4SO6F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.825
_cell_length_b   7.290
_cell_length_c   7.509
_cell_angle_alpha   90.019
_cell_angle_beta   90.045
_cell_angle_gamma   67.997
_symmetry_Int_Tables_number   1
_cell_volume   295.657
_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  0.374  0.473  0.250  1.0
  F  F1  1  0.626  0.527  0.750  1.0
  Fe  Fe2  1  0.500  0.500  0.500  1.0
  Fe  Fe3  1  0.500  0.500  1.000  1.0
  H  H4  1  0.193  0.877  0.907  1.0
  H  H5  1  0.807  0.123  0.407  1.0
  H  H6  1  0.807  0.123  0.093  1.0
  H  H7  1  0.193  0.877  0.593  1.0
  H  H8  1  0.069  0.806  0.431  1.0
  H  H9  1  0.932  0.193  0.931  1.0
  H  H10  1  0.931  0.194  0.569  1.0
  H  H11  1  0.068  0.807  0.068  1.0
  Na  Na12  1  0.132  0.295  0.250  1.0
  Na  Na13  1  0.868  0.705  0.750  1.0
  O  O14  1  0.837  0.911  0.250  1.0
  O  O15  1  0.163  0.089  0.750  1.0
  O  O16  1  0.396  0.962  0.250  1.0
  O  O17  1  0.604  0.038  0.750  1.0
  O  O18  1  0.698  0.683  0.412  1.0
  O  O19  1  0.302  0.317  0.912  1.0
  O  O20  1  0.302  0.317  0.588  1.0
  O  O21  1  0.698  0.683  0.088  1.0
  O  O22  1  0.161  0.762  0.956  1.0
  O  O23  1  0.838  0.238  0.456  1.0
  O  O24  1  0.839  0.238  0.044  1.0
  O  O25  1  0.162  0.762  0.544  1.0
  S  S26  1  0.648  0.812  0.250  1.0
  S  S27  1  0.352  0.188  0.750  1.0
[/CIF]
.
The compound described by NaFeH4SO6F 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 one O(4), two equivalent O(5), two equivalent O(8), and one F(1) atom to form distorted NaO5F pentagonal pyramids that share corners with two equivalent Fe(1)O4F2 octahedra,  a cornercorner with one S(2)O4 tetrahedra, corners with two equivalent S(1)O4 tetrahedra, and edges with two equivalent Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles are 66°. In the second Na site, Na(2) is bonded to one O(3), two equivalent O(6), two equivalent O(7), and one F(2) atom to form distorted NaO5F pentagonal pyramids that share corners with two equivalent Fe(2)O4F2 octahedra,  a cornercorner with one S(1)O4 tetrahedra, corners with two equivalent S(2)O4 tetrahedra, and edges with two equivalent Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles are 66°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(6), two equivalent O(8), and two equivalent F(2) atoms to form FeO4F2 octahedra that share corners with two equivalent Fe(1)O4F2 octahedra, corners with two equivalent Na(1)O5F pentagonal pyramids, corners with two equivalent S(2)O4 tetrahedra, and edges with two equivalent Na(2)O5F pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. In the second Fe site, Fe(2) is bonded to two equivalent O(5), two equivalent O(7), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with two equivalent Fe(2)O4F2 octahedra, corners with two equivalent Na(2)O5F pentagonal pyramids, corners with two equivalent S(1)O4 tetrahedra, and edges with two equivalent Na(1)O5F pentagonal pyramids. The corner-sharing octahedral tilt angles are 50°. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(7) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(8) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(7) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(8) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded to one O(1), one O(3), and two equivalent O(5) atoms to form SO4 tetrahedra that share corners with two equivalent Fe(2)O4F2 octahedra,  a cornercorner with one Na(2)O5F pentagonal pyramid, and corners with two equivalent Na(1)O5F pentagonal pyramids. The corner-sharing octahedral tilt angles are 52°. In the second S site, S(2) is bonded to one O(2), one O(4), and two equivalent O(6) atoms to form SO4 tetrahedra that share corners with two equivalent Fe(1)O4F2 octahedra,  a cornercorner with one Na(1)O5F pentagonal pyramid, and corners with two equivalent Na(2)O5F pentagonal pyramids. The corner-sharing octahedral tilt angles are 53°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one S(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one S(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Na(2) and one S(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Na(1) and one S(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Na(1), one Fe(2), and one S(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Na(2), one Fe(1), and one S(2) atom. In the seventh O site, O(7) is bonded in a distorted water-like geometry to one Na(2), one Fe(2), one H(1), and one H(3) atom. In the eighth O site, O(8) is bonded in a distorted water-like geometry to one Na(1), one Fe(1), one H(2), and one H(4) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Na(1) and two equivalent Fe(2) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to one Na(2) and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaFeH4SO6F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.825
_cell_length_b   7.290
_cell_length_c   7.509
_cell_angle_alpha   90.019
_cell_angle_beta   90.045
_cell_angle_gamma   67.997
_symmetry_Int_Tables_number   1
_cell_volume   295.657
_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  0.374  0.473  0.250  1.0
  F  F1  1  0.626  0.527  0.750  1.0
  Fe  Fe2  1  0.500  0.500  0.500  1.0
  Fe  Fe3  1  0.500  0.500  1.000  1.0
  H  H4  1  0.193  0.877  0.907  1.0
  H  H5  1  0.807  0.123  0.407  1.0
  H  H6  1  0.807  0.123  0.093  1.0
  H  H7  1  0.193  0.877  0.593  1.0
  H  H8  1  0.069  0.806  0.431  1.0
  H  H9  1  0.932  0.193  0.931  1.0
  H  H10  1  0.931  0.194  0.569  1.0
  H  H11  1  0.068  0.807  0.068  1.0
  Na  Na12  1  0.132  0.295  0.250  1.0
  Na  Na13  1  0.868  0.705  0.750  1.0
  O  O14  1  0.837  0.911  0.250  1.0
  O  O15  1  0.163  0.089  0.750  1.0
  O  O16  1  0.396  0.962  0.250  1.0
  O  O17  1  0.604  0.038  0.750  1.0
  O  O18  1  0.698  0.683  0.412  1.0
  O  O19  1  0.302  0.317  0.912  1.0
  O  O20  1  0.302  0.317  0.588  1.0
  O  O21  1  0.698  0.683  0.088  1.0
  O  O22  1  0.161  0.762  0.956  1.0
  O  O23  1  0.838  0.238  0.456  1.0
  O  O24  1  0.839  0.238  0.044  1.0
  O  O25  1  0.162  0.762  0.544  1.0
  S  S26  1  0.648  0.812  0.250  1.0
  S  S27  1  0.352  0.188  0.750  1.0
[/CIF]
.