The structure described by KFe(SO4)2 crystallizes in the triclinic P-1 space group. K(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(2), and six equivalent O(4) atoms. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two 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), one O(3), and one O(4) atom to form SO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-47°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one K(1), one Fe(1), and one S(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one K(1), one Fe(1), and one S(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Fe(1) and one S(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to three equivalent K(1) and one S(1) atom. is represented by the CIF card [CIF]
data_KFe(SO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.761
_cell_length_b   4.832
_cell_length_c   7.990
_cell_angle_alpha   85.548
_cell_angle_beta   86.390
_cell_angle_gamma   64.919
_symmetry_Int_Tables_number   1
_cell_volume   165.880
_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  1.000  1.000  0.500  1.0
  Fe  Fe1  1  1.000  0.000  0.000  1.0
  S  S2  1  0.628  0.631  0.195  1.0
  S  S3  1  0.372  0.369  0.805  1.0
  O  O4  1  0.260  0.706  0.826  1.0
  O  O5  1  0.277  0.776  0.182  1.0
  O  O6  1  0.740  0.294  0.174  1.0
  O  O7  1  0.723  0.224  0.818  1.0
  O  O8  1  0.238  0.241  0.947  1.0
  O  O9  1  0.762  0.759  0.053  1.0
  O  O10  1  0.304  0.319  0.638  1.0
  O  O11  1  0.696  0.680  0.362  1.0
[/CIF]
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The structure described by KFe(SO4)2 crystallizes in the triclinic P-1 space group. K(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(2), and six equivalent O(4) atoms. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two 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), one O(3), and one O(4) atom to form SO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-47°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one K(1), one Fe(1), and one S(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one K(1), one Fe(1), and one S(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Fe(1) and one S(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to three equivalent K(1) and one S(1) atom. is represented by the CIF card [CIF]
data_KFe(SO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.761
_cell_length_b   4.832
_cell_length_c   7.990
_cell_angle_alpha   85.548
_cell_angle_beta   86.390
_cell_angle_gamma   64.919
_symmetry_Int_Tables_number   1
_cell_volume   165.880
_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  1.000  1.000  0.500  1.0
  Fe  Fe1  1  1.000  0.000  0.000  1.0
  S  S2  1  0.628  0.631  0.195  1.0
  S  S3  1  0.372  0.369  0.805  1.0
  O  O4  1  0.260  0.706  0.826  1.0
  O  O5  1  0.277  0.776  0.182  1.0
  O  O6  1  0.740  0.294  0.174  1.0
  O  O7  1  0.723  0.224  0.818  1.0
  O  O8  1  0.238  0.241  0.947  1.0
  O  O9  1  0.762  0.759  0.053  1.0
  O  O10  1  0.304  0.319  0.638  1.0
  O  O11  1  0.696  0.680  0.362  1.0
[/CIF]
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