The compound described by CsSbSI2 crystallizes in the orthorhombic Cccm space group. Cs(1) is bonded in a 8-coordinate geometry to two equivalent I(1), two equivalent I(3), and four equivalent I(2) atoms. Sb(1) is bonded to one S(1), one S(2), one I(1), one I(3), and two equivalent I(2) atoms to form distorted corner-sharing SbS2I4 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a linear geometry to two equivalent Sb(1) atoms. In the second S site, S(2) is bonded in a linear geometry to two equivalent Sb(1) atoms. There are three inequivalent I sites. In the first I site, I(1) is bonded to four equivalent Cs(1) and two equivalent Sb(1) atoms to form a mixture of corner, face, and edge-sharing ICs4Sb2 octahedra. The corner-sharing octahedral tilt angles range from 56-61°. In the second I site, I(2) is bonded to four equivalent Cs(1) and two equivalent Sb(1) atoms to form a mixture of corner, face, and edge-sharing ICs4Sb2 octahedra. The corner-sharing octahedral tilt angles range from 4-63°. In the third I site, I(3) is bonded to four equivalent Cs(1) and two equivalent Sb(1) atoms to form a mixture of corner and face-sharing ICs4Sb2 octahedra. The corner-sharing octahedral tilt angles range from 2-63°. is represented by the CIF card [CIF]
data_CsSbSI2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.130
_cell_length_b   8.130
_cell_length_c   12.358
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   89.718
_symmetry_Int_Tables_number   1
_cell_volume   816.892
_cell_formula_units_Z   4
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  0.742  0.258  0.750  1.0
  Cs  Cs1  1  0.258  0.742  0.750  1.0
  Cs  Cs2  1  0.258  0.742  0.250  1.0
  Cs  Cs3  1  0.742  0.258  0.250  1.0
  I  I4  1  0.500  0.500  0.000  1.0
  I  I5  1  0.500  0.500  0.500  1.0
  I  I6  1  0.762  0.762  0.750  1.0
  I  I7  1  0.238  0.238  0.750  1.0
  I  I8  1  0.238  0.238  0.250  1.0
  I  I9  1  0.762  0.762  0.250  1.0
  I  I10  1  0.500  1.000  0.000  1.0
  I  I11  1  0.000  0.500  0.500  1.0
  S  S12  1  0.000  0.500  0.000  1.0
  S  S13  1  0.500  1.000  0.500  1.0
  S  S14  1  0.000  0.000  0.000  1.0
  S  S15  1  0.000  0.000  0.500  1.0
  Sb  Sb16  1  0.813  0.753  0.000  1.0
  Sb  Sb17  1  0.753  0.813  0.500  1.0
  Sb  Sb18  1  0.247  0.187  0.500  1.0
  Sb  Sb19  1  0.187  0.247  0.000  1.0
[/CIF]
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The compound described by CsSbSI2 crystallizes in the orthorhombic Cccm space group. Cs(1) is bonded in a 8-coordinate geometry to two equivalent I(1), two equivalent I(3), and four equivalent I(2) atoms. Sb(1) is bonded to one S(1), one S(2), one I(1), one I(3), and two equivalent I(2) atoms to form distorted corner-sharing SbS2I4 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a linear geometry to two equivalent Sb(1) atoms. In the second S site, S(2) is bonded in a linear geometry to two equivalent Sb(1) atoms. There are three inequivalent I sites. In the first I site, I(1) is bonded to four equivalent Cs(1) and two equivalent Sb(1) atoms to form a mixture of corner, face, and edge-sharing ICs4Sb2 octahedra. The corner-sharing octahedral tilt angles range from 56-61°. In the second I site, I(2) is bonded to four equivalent Cs(1) and two equivalent Sb(1) atoms to form a mixture of corner, face, and edge-sharing ICs4Sb2 octahedra. The corner-sharing octahedral tilt angles range from 4-63°. In the third I site, I(3) is bonded to four equivalent Cs(1) and two equivalent Sb(1) atoms to form a mixture of corner and face-sharing ICs4Sb2 octahedra. The corner-sharing octahedral tilt angles range from 2-63°. is represented by the CIF card [CIF]
data_CsSbSI2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.130
_cell_length_b   8.130
_cell_length_c   12.358
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   89.718
_symmetry_Int_Tables_number   1
_cell_volume   816.892
_cell_formula_units_Z   4
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  0.742  0.258  0.750  1.0
  Cs  Cs1  1  0.258  0.742  0.750  1.0
  Cs  Cs2  1  0.258  0.742  0.250  1.0
  Cs  Cs3  1  0.742  0.258  0.250  1.0
  I  I4  1  0.500  0.500  0.000  1.0
  I  I5  1  0.500  0.500  0.500  1.0
  I  I6  1  0.762  0.762  0.750  1.0
  I  I7  1  0.238  0.238  0.750  1.0
  I  I8  1  0.238  0.238  0.250  1.0
  I  I9  1  0.762  0.762  0.250  1.0
  I  I10  1  0.500  1.000  0.000  1.0
  I  I11  1  0.000  0.500  0.500  1.0
  S  S12  1  0.000  0.500  0.000  1.0
  S  S13  1  0.500  1.000  0.500  1.0
  S  S14  1  0.000  0.000  0.000  1.0
  S  S15  1  0.000  0.000  0.500  1.0
  Sb  Sb16  1  0.813  0.753  0.000  1.0
  Sb  Sb17  1  0.753  0.813  0.500  1.0
  Sb  Sb18  1  0.247  0.187  0.500  1.0
  Sb  Sb19  1  0.187  0.247  0.000  1.0
[/CIF]
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