The compound described by KFe(SO4)2 crystallizes in the monoclinic C2/m space group. K(1) is bonded in a 10-coordinate geometry to four equivalent O(3) and six equivalent O(2) atoms. Fe(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra. 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 three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-43°. 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 distorted single-bond geometry to three equivalent K(1) and one S(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one K(1), one Fe(1), and one S(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KFe(SO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.910
_cell_length_b   4.910
_cell_length_c   8.025
_cell_angle_alpha   85.968
_cell_angle_beta   85.968
_cell_angle_gamma   64.260
_symmetry_Int_Tables_number   1
_cell_volume   173.692
_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
  Fe  Fe0  1  1.000  0.000  1.000  1.0
  K  K1  1  0.000  1.000  0.500  1.0
  O  O2  1  0.765  0.765  0.066  1.0
  O  O3  1  0.235  0.235  0.934  1.0
  O  O4  1  0.687  0.687  0.370  1.0
  O  O5  1  0.313  0.313  0.630  1.0
  O  O6  1  0.296  0.761  0.180  1.0
  O  O7  1  0.239  0.704  0.820  1.0
  O  O8  1  0.704  0.239  0.820  1.0
  O  O9  1  0.761  0.296  0.181  1.0
  S  S10  1  0.368  0.368  0.798  1.0
  S  S11  1  0.632  0.632  0.202  1.0
[/CIF]
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The compound described by KFe(SO4)2 crystallizes in the monoclinic C2/m space group. K(1) is bonded in a 10-coordinate geometry to four equivalent O(3) and six equivalent O(2) atoms. Fe(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra. 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 three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-43°. 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 distorted single-bond geometry to three equivalent K(1) and one S(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one K(1), one Fe(1), and one S(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KFe(SO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.910
_cell_length_b   4.910
_cell_length_c   8.025
_cell_angle_alpha   85.968
_cell_angle_beta   85.968
_cell_angle_gamma   64.260
_symmetry_Int_Tables_number   1
_cell_volume   173.692
_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
  Fe  Fe0  1  1.000  0.000  1.000  1.0
  K  K1  1  0.000  1.000  0.500  1.0
  O  O2  1  0.765  0.765  0.066  1.0
  O  O3  1  0.235  0.235  0.934  1.0
  O  O4  1  0.687  0.687  0.370  1.0
  O  O5  1  0.313  0.313  0.630  1.0
  O  O6  1  0.296  0.761  0.180  1.0
  O  O7  1  0.239  0.704  0.820  1.0
  O  O8  1  0.704  0.239  0.820  1.0
  O  O9  1  0.761  0.296  0.181  1.0
  S  S10  1  0.368  0.368  0.798  1.0
  S  S11  1  0.632  0.632  0.202  1.0
[/CIF]
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