The structure described by NaFe3H6(SO7)2 crystallizes in the trigonal R-3m space group. Na(1) is bonded to six equivalent O(2) and six equivalent O(3) atoms to form NaO12 cuboctahedra that share corners with six equivalent S(1)O4 tetrahedra and faces with six equivalent Fe(1)O6 octahedra. Fe(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form FeO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra, corners with two equivalent S(1)O4 tetrahedra, and faces with two equivalent Na(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 41°. H(1) is bonded in a single-bond geometry to one O(3) atom. S(1) is bonded to one O(1) and three equivalent O(2) atoms to form SO4 tetrahedra that share corners with three equivalent Na(1)O12 cuboctahedra and corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are three 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 distorted bent 120 degrees geometry to one Na(1), one Fe(1), and one S(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Na(1), two equivalent Fe(1), and one H(1) atom. is represented by the CIF card [CIF]
data_NaFe3H6(SO7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.020
_cell_length_b   7.020
_cell_length_c   7.020
_cell_angle_alpha   65.074
_cell_angle_beta   65.074
_cell_angle_gamma   65.074
_symmetry_Int_Tables_number   1
_cell_volume   271.725
_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
  Na  Na0  1  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.000  0.500  0.000  1.0
  Fe  Fe2  1  0.500  0.000  0.000  1.0
  Fe  Fe3  1  0.000  0.000  0.500  1.0
  H  H4  1  0.630  0.630  0.197  1.0
  H  H5  1  0.197  0.630  0.630  1.0
  H  H6  1  0.630  0.197  0.630  1.0
  H  H7  1  0.370  0.803  0.370  1.0
  H  H8  1  0.370  0.370  0.803  1.0
  H  H9  1  0.803  0.370  0.370  1.0
  S  S10  1  0.316  0.316  0.316  1.0
  S  S11  1  0.684  0.684  0.684  1.0
  O  O12  1  0.404  0.404  0.404  1.0
  O  O13  1  0.596  0.596  0.596  1.0
  O  O14  1  0.502  0.176  0.176  1.0
  O  O15  1  0.176  0.176  0.502  1.0
  O  O16  1  0.176  0.502  0.176  1.0
  O  O17  1  0.824  0.498  0.824  1.0
  O  O18  1  0.498  0.824  0.824  1.0
  O  O19  1  0.824  0.824  0.498  1.0
  O  O20  1  0.886  0.274  0.274  1.0
  O  O21  1  0.274  0.274  0.886  1.0
  O  O22  1  0.274  0.886  0.274  1.0
  O  O23  1  0.726  0.114  0.726  1.0
  O  O24  1  0.114  0.726  0.726  1.0
  O  O25  1  0.726  0.726  0.114  1.0
[/CIF]
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The structure described by NaFe3H6(SO7)2 crystallizes in the trigonal R-3m space group. Na(1) is bonded to six equivalent O(2) and six equivalent O(3) atoms to form NaO12 cuboctahedra that share corners with six equivalent S(1)O4 tetrahedra and faces with six equivalent Fe(1)O6 octahedra. Fe(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form FeO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra, corners with two equivalent S(1)O4 tetrahedra, and faces with two equivalent Na(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 41°. H(1) is bonded in a single-bond geometry to one O(3) atom. S(1) is bonded to one O(1) and three equivalent O(2) atoms to form SO4 tetrahedra that share corners with three equivalent Na(1)O12 cuboctahedra and corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are three 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 distorted bent 120 degrees geometry to one Na(1), one Fe(1), and one S(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Na(1), two equivalent Fe(1), and one H(1) atom. is represented by the CIF card [CIF]
data_NaFe3H6(SO7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.020
_cell_length_b   7.020
_cell_length_c   7.020
_cell_angle_alpha   65.074
_cell_angle_beta   65.074
_cell_angle_gamma   65.074
_symmetry_Int_Tables_number   1
_cell_volume   271.725
_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
  Na  Na0  1  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.000  0.500  0.000  1.0
  Fe  Fe2  1  0.500  0.000  0.000  1.0
  Fe  Fe3  1  0.000  0.000  0.500  1.0
  H  H4  1  0.630  0.630  0.197  1.0
  H  H5  1  0.197  0.630  0.630  1.0
  H  H6  1  0.630  0.197  0.630  1.0
  H  H7  1  0.370  0.803  0.370  1.0
  H  H8  1  0.370  0.370  0.803  1.0
  H  H9  1  0.803  0.370  0.370  1.0
  S  S10  1  0.316  0.316  0.316  1.0
  S  S11  1  0.684  0.684  0.684  1.0
  O  O12  1  0.404  0.404  0.404  1.0
  O  O13  1  0.596  0.596  0.596  1.0
  O  O14  1  0.502  0.176  0.176  1.0
  O  O15  1  0.176  0.176  0.502  1.0
  O  O16  1  0.176  0.502  0.176  1.0
  O  O17  1  0.824  0.498  0.824  1.0
  O  O18  1  0.498  0.824  0.824  1.0
  O  O19  1  0.824  0.824  0.498  1.0
  O  O20  1  0.886  0.274  0.274  1.0
  O  O21  1  0.274  0.274  0.886  1.0
  O  O22  1  0.274  0.886  0.274  1.0
  O  O23  1  0.726  0.114  0.726  1.0
  O  O24  1  0.114  0.726  0.726  1.0
  O  O25  1  0.726  0.726  0.114  1.0
[/CIF]
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