The crystal structure described by CsK(Fe2S3)2 crystallizes in the orthorhombic Amm2 space group. Cs(1) is bonded in a 10-coordinate geometry to two equivalent S(4), four equivalent S(1), and four equivalent S(2) atoms. K(1) is bonded in a 8-coordinate geometry to two equivalent S(2), two equivalent S(3), and four equivalent S(1) atoms. Fe(1) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form a mixture of corner and edge-sharing FeS4 tetrahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 2-coordinate geometry to two equivalent Cs(1), two equivalent K(1), and two equivalent Fe(1) atoms. In the second S site, S(2) is bonded in a 2-coordinate geometry to two equivalent Cs(1), one K(1), and two equivalent Fe(1) atoms. In the third S site, S(3) is bonded in a 4-coordinate geometry to two equivalent K(1) and four equivalent Fe(1) atoms. In the fourth S site, S(4) is bonded in a 4-coordinate geometry to two equivalent Cs(1) and four equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsK(Fe2S3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.349
_cell_length_b   7.349
_cell_length_c   5.182
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   102.566
_symmetry_Int_Tables_number   1
_cell_volume   273.156
_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
  Cs  Cs0  1  0.670  0.330  0.000  1.0
  K  K1  1  0.330  0.670  0.500  1.0
  Fe  Fe2  1  0.861  0.863  0.250  1.0
  Fe  Fe3  1  0.861  0.863  0.750  1.0
  Fe  Fe4  1  0.137  0.139  0.250  1.0
  Fe  Fe5  1  0.137  0.139  0.750  1.0
  S  S6  1  0.624  0.831  0.000  1.0
  S  S7  1  0.842  0.630  0.500  1.0
  S  S8  1  0.370  0.158  0.500  1.0
  S  S9  1  0.169  0.376  0.000  1.0
  S  S10  1  0.105  0.895  0.000  1.0
  S  S11  1  0.893  0.107  0.500  1.0
[/CIF]
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The crystal structure described by CsK(Fe2S3)2 crystallizes in the orthorhombic Amm2 space group. Cs(1) is bonded in a 10-coordinate geometry to two equivalent S(4), four equivalent S(1), and four equivalent S(2) atoms. K(1) is bonded in a 8-coordinate geometry to two equivalent S(2), two equivalent S(3), and four equivalent S(1) atoms. Fe(1) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form a mixture of corner and edge-sharing FeS4 tetrahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 2-coordinate geometry to two equivalent Cs(1), two equivalent K(1), and two equivalent Fe(1) atoms. In the second S site, S(2) is bonded in a 2-coordinate geometry to two equivalent Cs(1), one K(1), and two equivalent Fe(1) atoms. In the third S site, S(3) is bonded in a 4-coordinate geometry to two equivalent K(1) and four equivalent Fe(1) atoms. In the fourth S site, S(4) is bonded in a 4-coordinate geometry to two equivalent Cs(1) and four equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsK(Fe2S3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.349
_cell_length_b   7.349
_cell_length_c   5.182
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   102.566
_symmetry_Int_Tables_number   1
_cell_volume   273.156
_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
  Cs  Cs0  1  0.670  0.330  0.000  1.0
  K  K1  1  0.330  0.670  0.500  1.0
  Fe  Fe2  1  0.861  0.863  0.250  1.0
  Fe  Fe3  1  0.861  0.863  0.750  1.0
  Fe  Fe4  1  0.137  0.139  0.250  1.0
  Fe  Fe5  1  0.137  0.139  0.750  1.0
  S  S6  1  0.624  0.831  0.000  1.0
  S  S7  1  0.842  0.630  0.500  1.0
  S  S8  1  0.370  0.158  0.500  1.0
  S  S9  1  0.169  0.376  0.000  1.0
  S  S10  1  0.105  0.895  0.000  1.0
  S  S11  1  0.893  0.107  0.500  1.0
[/CIF]
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