The material described by CsSbSI2 crystallizes in the orthorhombic Pmma space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 10-coordinate geometry to four equivalent S(2), two equivalent I(2), and four equivalent I(1) atoms. 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 bent 150 degrees geometry to 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 edge, corner, and face-sharing ICs4Sb2 octahedra. The corner-sharing octahedral tilt angles range from 4-64°. 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 edge, corner, and face-sharing ICs4Sb2 octahedra. The corner-sharing octahedral tilt angles range from 57-61°. 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 edge, corner, and face-sharing ICs4Sb2 octahedra. The corner-sharing octahedral tilt angles range from 1-64°. is represented by the CIF card [CIF]
data_CsSbSI2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.399
_cell_length_b   6.181
_cell_length_c   11.733
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   826.747
_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  0.250  0.000  0.987  1.0
  Cs  Cs1  1  0.750  0.000  0.013  1.0
  Cs  Cs2  1  0.250  0.000  0.504  1.0
  Cs  Cs3  1  0.750  0.000  0.496  1.0
  Sb  Sb4  1  0.032  0.500  0.211  1.0
  Sb  Sb5  1  0.532  0.500  0.789  1.0
  Sb  Sb6  1  0.968  0.500  0.789  1.0
  Sb  Sb7  1  0.468  0.500  0.211  1.0
  S  S8  1  0.250  0.500  0.247  1.0
  S  S9  1  0.750  0.500  0.753  1.0
  S  S10  1  0.000  0.500  0.000  1.0
  S  S11  1  0.500  0.500  0.000  1.0
  I  I12  1  0.014  0.000  0.238  1.0
  I  I13  1  0.514  0.000  0.762  1.0
  I  I14  1  0.986  0.000  0.762  1.0
  I  I15  1  0.486  0.000  0.238  1.0
  I  I16  1  0.250  0.500  0.754  1.0
  I  I17  1  0.750  0.500  0.246  1.0
  I  I18  1  0.000  0.500  0.500  1.0
  I  I19  1  0.500  0.500  0.500  1.0
[/CIF]
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The material described by CsSbSI2 crystallizes in the orthorhombic Pmma space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 10-coordinate geometry to four equivalent S(2), two equivalent I(2), and four equivalent I(1) atoms. 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 bent 150 degrees geometry to 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 edge, corner, and face-sharing ICs4Sb2 octahedra. The corner-sharing octahedral tilt angles range from 4-64°. 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 edge, corner, and face-sharing ICs4Sb2 octahedra. The corner-sharing octahedral tilt angles range from 57-61°. 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 edge, corner, and face-sharing ICs4Sb2 octahedra. The corner-sharing octahedral tilt angles range from 1-64°. is represented by the CIF card [CIF]
data_CsSbSI2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.399
_cell_length_b   6.181
_cell_length_c   11.733
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   826.747
_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  0.250  0.000  0.987  1.0
  Cs  Cs1  1  0.750  0.000  0.013  1.0
  Cs  Cs2  1  0.250  0.000  0.504  1.0
  Cs  Cs3  1  0.750  0.000  0.496  1.0
  Sb  Sb4  1  0.032  0.500  0.211  1.0
  Sb  Sb5  1  0.532  0.500  0.789  1.0
  Sb  Sb6  1  0.968  0.500  0.789  1.0
  Sb  Sb7  1  0.468  0.500  0.211  1.0
  S  S8  1  0.250  0.500  0.247  1.0
  S  S9  1  0.750  0.500  0.753  1.0
  S  S10  1  0.000  0.500  0.000  1.0
  S  S11  1  0.500  0.500  0.000  1.0
  I  I12  1  0.014  0.000  0.238  1.0
  I  I13  1  0.514  0.000  0.762  1.0
  I  I14  1  0.986  0.000  0.762  1.0
  I  I15  1  0.486  0.000  0.238  1.0
  I  I16  1  0.250  0.500  0.754  1.0
  I  I17  1  0.750  0.500  0.246  1.0
  I  I18  1  0.000  0.500  0.500  1.0
  I  I19  1  0.500  0.500  0.500  1.0
[/CIF]
.