The compound described by KFe3(SO7)2(H2)3 crystallizes in the trigonal R-3m space group. The structure consists of nine 1333-74-0 molecules inside a KFe3(SO7)2 framework. In the KFe3(SO7)2 framework, K(1) is bonded in a hexagonal planar geometry to six equivalent O(3) atoms. Fe(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(3) atoms. S(1) is bonded in a tetrahedral geometry to one O(2) and three equivalent O(1) atoms. There are three 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 single-bond geometry to one S(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one K(1) and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KFe3H6(SO7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.599
_cell_length_b   8.599
_cell_length_c   8.599
_cell_angle_alpha   66.124
_cell_angle_beta   66.124
_cell_angle_gamma   66.124
_symmetry_Int_Tables_number   1
_cell_volume   509.135
_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
  K  K0  1  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.000  0.000  0.500  1.0
  Fe  Fe2  1  0.000  0.500  0.000  1.0
  Fe  Fe3  1  0.500  0.000  0.000  1.0
  H  H4  1  0.496  0.047  0.496  1.0
  H  H5  1  0.504  0.953  0.504  1.0
  H  H6  1  0.496  0.496  0.047  1.0
  H  H7  1  0.047  0.496  0.496  1.0
  H  H8  1  0.953  0.504  0.504  1.0
  H  H9  1  0.504  0.504  0.953  1.0
  S  S10  1  0.263  0.263  0.263  1.0
  S  S11  1  0.737  0.737  0.737  1.0
  O  O12  1  0.849  0.849  0.585  1.0
  O  O13  1  0.415  0.151  0.151  1.0
  O  O14  1  0.585  0.849  0.849  1.0
  O  O15  1  0.665  0.665  0.665  1.0
  O  O16  1  0.013  0.303  0.013  1.0
  O  O17  1  0.697  0.987  0.987  1.0
  O  O18  1  0.987  0.697  0.987  1.0
  O  O19  1  0.849  0.585  0.849  1.0
  O  O20  1  0.335  0.335  0.335  1.0
  O  O21  1  0.151  0.415  0.151  1.0
  O  O22  1  0.151  0.151  0.415  1.0
  O  O23  1  0.013  0.013  0.303  1.0
  O  O24  1  0.987  0.987  0.697  1.0
  O  O25  1  0.303  0.013  0.013  1.0
[/CIF]
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The compound described by KFe3(SO7)2(H2)3 crystallizes in the trigonal R-3m space group. The structure consists of nine 1333-74-0 molecules inside a KFe3(SO7)2 framework. In the KFe3(SO7)2 framework, K(1) is bonded in a hexagonal planar geometry to six equivalent O(3) atoms. Fe(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(3) atoms. S(1) is bonded in a tetrahedral geometry to one O(2) and three equivalent O(1) atoms. There are three 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 single-bond geometry to one S(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one K(1) and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KFe3H6(SO7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.599
_cell_length_b   8.599
_cell_length_c   8.599
_cell_angle_alpha   66.124
_cell_angle_beta   66.124
_cell_angle_gamma   66.124
_symmetry_Int_Tables_number   1
_cell_volume   509.135
_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
  K  K0  1  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.000  0.000  0.500  1.0
  Fe  Fe2  1  0.000  0.500  0.000  1.0
  Fe  Fe3  1  0.500  0.000  0.000  1.0
  H  H4  1  0.496  0.047  0.496  1.0
  H  H5  1  0.504  0.953  0.504  1.0
  H  H6  1  0.496  0.496  0.047  1.0
  H  H7  1  0.047  0.496  0.496  1.0
  H  H8  1  0.953  0.504  0.504  1.0
  H  H9  1  0.504  0.504  0.953  1.0
  S  S10  1  0.263  0.263  0.263  1.0
  S  S11  1  0.737  0.737  0.737  1.0
  O  O12  1  0.849  0.849  0.585  1.0
  O  O13  1  0.415  0.151  0.151  1.0
  O  O14  1  0.585  0.849  0.849  1.0
  O  O15  1  0.665  0.665  0.665  1.0
  O  O16  1  0.013  0.303  0.013  1.0
  O  O17  1  0.697  0.987  0.987  1.0
  O  O18  1  0.987  0.697  0.987  1.0
  O  O19  1  0.849  0.585  0.849  1.0
  O  O20  1  0.335  0.335  0.335  1.0
  O  O21  1  0.151  0.415  0.151  1.0
  O  O22  1  0.151  0.151  0.415  1.0
  O  O23  1  0.013  0.013  0.303  1.0
  O  O24  1  0.987  0.987  0.697  1.0
  O  O25  1  0.303  0.013  0.013  1.0
[/CIF]
.