The crystal structure described by CsSbSI2 crystallizes in the orthorhombic Cmme space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to two equivalent S(1), four equivalent S(2), two equivalent I(2), and four equivalent I(1) atoms to form a mixture of distorted corner and face-sharing CsS6I6 cuboctahedra. In the second Cs site, Cs(2) is bonded in a 10-coordinate geometry to two equivalent I(2), four equivalent I(1), and four equivalent I(3) atoms. Sb(1) is bonded in a 6-coordinate geometry to one S(1), one S(2), one I(2), one I(3), and two equivalent I(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Cs(1) and two equivalent Sb(1) atoms. In the second S site, S(2) is bonded in a linear geometry to four equivalent Cs(1) and two equivalent Sb(1) atoms. There are three inequivalent I sites. In the first I site, I(1) is bonded to two equivalent Cs(1), two equivalent Cs(2), 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 0-63°. In the second I site, I(2) is bonded to two equivalent Cs(1), two equivalent Cs(2), 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 0-61°. In the third I site, I(3) is bonded to four equivalent Cs(2) 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 0-63°. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsSbSI2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.386
_cell_length_b   8.386
_cell_length_c   11.729
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   94.759
_symmetry_Int_Tables_number   1
_cell_volume   822.034
_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  0.000  0.000  0.000  1.0
  Cs  Cs1  1  0.500  0.500  0.000  1.0
  Cs  Cs2  1  0.000  0.000  0.500  1.0
  Cs  Cs3  1  0.500  0.500  0.500  1.0
  I  I4  1  0.750  0.750  0.761  1.0
  I  I5  1  0.750  0.750  0.239  1.0
  I  I6  1  0.250  0.250  0.239  1.0
  I  I7  1  0.250  0.250  0.761  1.0
  I  I8  1  0.750  0.250  0.754  1.0
  I  I9  1  0.250  0.750  0.246  1.0
  I  I10  1  0.500  0.000  0.500  1.0
  I  I11  1  0.000  0.500  0.500  1.0
  S  S12  1  0.750  0.250  0.245  1.0
  S  S13  1  0.250  0.750  0.755  1.0
  S  S14  1  0.500  0.000  1.000  1.0
  S  S15  1  0.000  0.500  0.000  1.0
  Sb  Sb16  1  0.971  0.471  0.211  1.0
  Sb  Sb17  1  0.471  0.971  0.789  1.0
  Sb  Sb18  1  0.029  0.529  0.789  1.0
  Sb  Sb19  1  0.529  0.029  0.211  1.0
[/CIF]
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The crystal structure described by CsSbSI2 crystallizes in the orthorhombic Cmme space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to two equivalent S(1), four equivalent S(2), two equivalent I(2), and four equivalent I(1) atoms to form a mixture of distorted corner and face-sharing CsS6I6 cuboctahedra. In the second Cs site, Cs(2) is bonded in a 10-coordinate geometry to two equivalent I(2), four equivalent I(1), and four equivalent I(3) atoms. Sb(1) is bonded in a 6-coordinate geometry to one S(1), one S(2), one I(2), one I(3), and two equivalent I(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Cs(1) and two equivalent Sb(1) atoms. In the second S site, S(2) is bonded in a linear geometry to four equivalent Cs(1) and two equivalent Sb(1) atoms. There are three inequivalent I sites. In the first I site, I(1) is bonded to two equivalent Cs(1), two equivalent Cs(2), 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 0-63°. In the second I site, I(2) is bonded to two equivalent Cs(1), two equivalent Cs(2), 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 0-61°. In the third I site, I(3) is bonded to four equivalent Cs(2) 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 0-63°. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsSbSI2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.386
_cell_length_b   8.386
_cell_length_c   11.729
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   94.759
_symmetry_Int_Tables_number   1
_cell_volume   822.034
_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  0.000  0.000  0.000  1.0
  Cs  Cs1  1  0.500  0.500  0.000  1.0
  Cs  Cs2  1  0.000  0.000  0.500  1.0
  Cs  Cs3  1  0.500  0.500  0.500  1.0
  I  I4  1  0.750  0.750  0.761  1.0
  I  I5  1  0.750  0.750  0.239  1.0
  I  I6  1  0.250  0.250  0.239  1.0
  I  I7  1  0.250  0.250  0.761  1.0
  I  I8  1  0.750  0.250  0.754  1.0
  I  I9  1  0.250  0.750  0.246  1.0
  I  I10  1  0.500  0.000  0.500  1.0
  I  I11  1  0.000  0.500  0.500  1.0
  S  S12  1  0.750  0.250  0.245  1.0
  S  S13  1  0.250  0.750  0.755  1.0
  S  S14  1  0.500  0.000  1.000  1.0
  S  S15  1  0.000  0.500  0.000  1.0
  Sb  Sb16  1  0.971  0.471  0.211  1.0
  Sb  Sb17  1  0.471  0.971  0.789  1.0
  Sb  Sb18  1  0.029  0.529  0.789  1.0
  Sb  Sb19  1  0.529  0.029  0.211  1.0
[/CIF]
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