The compound described by CsSbSI2 crystallizes in the tetragonal P4_222 space group. There are three inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 10-coordinate geometry to two equivalent I(4), four equivalent I(1), and four equivalent I(2) atoms. In the second Cs site, Cs(2) is bonded in a 8-coordinate geometry to two equivalent I(1), two equivalent I(2), two equivalent I(3), and two equivalent I(4) atoms. In the third Cs site, Cs(3) is bonded to two equivalent S(1), four equivalent S(2), two equivalent I(4), and four equivalent I(3) atoms to form face-sharing CsS6I6 cuboctahedra. Sb(1) is bonded in a 5-coordinate geometry to one S(1), one S(2), one I(1), one I(3), and one I(4) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted linear geometry to one Cs(3) and two equivalent Sb(1) atoms. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cs(3) and two equivalent Sb(1) atoms. There are four inequivalent I sites. In the first I site, I(3) is bonded to two equivalent Cs(2), two equivalent Cs(3), and two equivalent Sb(1) atoms to form a mixture of distorted corner, face, and edge-sharing ICs4Sb2 octahedra. The corner-sharing octahedral tilt angles range from 56-63°. In the second I site, I(4) is bonded to one Cs(1), one Cs(3), 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 0-58°. In the third I site, I(1) is bonded in a distorted see-saw-like geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Sb(1) atoms. In the fourth I site, I(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cs(1) and two equivalent Cs(2) atoms. is represented by the CIF card [CIF]
data_CsSbSI2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.027
_cell_length_b   12.027
_cell_length_c   11.425
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1652.679
_cell_formula_units_Z   8
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  0.250  1.0
  Cs  Cs1  1  0.000  0.000  0.750  1.0
  Cs  Cs2  1  0.000  0.500  0.232  1.0
  Cs  Cs3  1  0.000  0.500  0.768  1.0
  Cs  Cs4  1  0.500  0.000  0.268  1.0
  Cs  Cs5  1  0.500  0.000  0.732  1.0
  Cs  Cs6  1  0.500  0.500  0.250  1.0
  Cs  Cs7  1  0.500  0.500  0.750  1.0
  Sb  Sb8  1  0.706  0.255  0.030  1.0
  Sb  Sb9  1  0.706  0.745  0.970  1.0
  Sb  Sb10  1  0.294  0.255  0.970  1.0
  Sb  Sb11  1  0.294  0.745  0.030  1.0
  Sb  Sb12  1  0.745  0.294  0.470  1.0
  Sb  Sb13  1  0.745  0.706  0.530  1.0
  Sb  Sb14  1  0.255  0.294  0.530  1.0
  Sb  Sb15  1  0.255  0.706  0.470  1.0
  S  S16  1  0.741  0.741  0.750  1.0
  S  S17  1  0.741  0.259  0.250  1.0
  S  S18  1  0.259  0.741  0.250  1.0
  S  S19  1  0.259  0.259  0.750  1.0
  S  S20  1  0.708  0.500  0.500  1.0
  S  S21  1  0.292  0.500  0.500  1.0
  S  S22  1  0.500  0.292  0.000  1.0
  S  S23  1  0.500  0.708  0.000  1.0
  I  I24  1  0.707  0.000  0.000  1.0
  I  I25  1  0.293  0.000  0.000  1.0
  I  I26  1  0.000  0.293  0.500  1.0
  I  I27  1  0.000  0.707  0.500  1.0
  I  I28  1  0.763  0.000  0.500  1.0
  I  I29  1  0.237  0.000  0.500  1.0
  I  I30  1  0.000  0.237  0.000  1.0
  I  I31  1  0.000  0.763  0.000  1.0
  I  I32  1  0.763  0.500  0.000  1.0
  I  I33  1  0.237  0.500  0.000  1.0
  I  I34  1  0.500  0.237  0.500  1.0
  I  I35  1  0.500  0.763  0.500  1.0
  I  I36  1  0.749  0.749  0.250  1.0
  I  I37  1  0.749  0.251  0.750  1.0
  I  I38  1  0.251  0.749  0.750  1.0
  I  I39  1  0.251  0.251  0.250  1.0
[/CIF]
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The compound described by CsSbSI2 crystallizes in the tetragonal P4_222 space group. There are three inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 10-coordinate geometry to two equivalent I(4), four equivalent I(1), and four equivalent I(2) atoms. In the second Cs site, Cs(2) is bonded in a 8-coordinate geometry to two equivalent I(1), two equivalent I(2), two equivalent I(3), and two equivalent I(4) atoms. In the third Cs site, Cs(3) is bonded to two equivalent S(1), four equivalent S(2), two equivalent I(4), and four equivalent I(3) atoms to form face-sharing CsS6I6 cuboctahedra. Sb(1) is bonded in a 5-coordinate geometry to one S(1), one S(2), one I(1), one I(3), and one I(4) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted linear geometry to one Cs(3) and two equivalent Sb(1) atoms. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cs(3) and two equivalent Sb(1) atoms. There are four inequivalent I sites. In the first I site, I(3) is bonded to two equivalent Cs(2), two equivalent Cs(3), and two equivalent Sb(1) atoms to form a mixture of distorted corner, face, and edge-sharing ICs4Sb2 octahedra. The corner-sharing octahedral tilt angles range from 56-63°. In the second I site, I(4) is bonded to one Cs(1), one Cs(3), 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 0-58°. In the third I site, I(1) is bonded in a distorted see-saw-like geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Sb(1) atoms. In the fourth I site, I(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cs(1) and two equivalent Cs(2) atoms. is represented by the CIF card [CIF]
data_CsSbSI2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.027
_cell_length_b   12.027
_cell_length_c   11.425
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1652.679
_cell_formula_units_Z   8
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  0.250  1.0
  Cs  Cs1  1  0.000  0.000  0.750  1.0
  Cs  Cs2  1  0.000  0.500  0.232  1.0
  Cs  Cs3  1  0.000  0.500  0.768  1.0
  Cs  Cs4  1  0.500  0.000  0.268  1.0
  Cs  Cs5  1  0.500  0.000  0.732  1.0
  Cs  Cs6  1  0.500  0.500  0.250  1.0
  Cs  Cs7  1  0.500  0.500  0.750  1.0
  Sb  Sb8  1  0.706  0.255  0.030  1.0
  Sb  Sb9  1  0.706  0.745  0.970  1.0
  Sb  Sb10  1  0.294  0.255  0.970  1.0
  Sb  Sb11  1  0.294  0.745  0.030  1.0
  Sb  Sb12  1  0.745  0.294  0.470  1.0
  Sb  Sb13  1  0.745  0.706  0.530  1.0
  Sb  Sb14  1  0.255  0.294  0.530  1.0
  Sb  Sb15  1  0.255  0.706  0.470  1.0
  S  S16  1  0.741  0.741  0.750  1.0
  S  S17  1  0.741  0.259  0.250  1.0
  S  S18  1  0.259  0.741  0.250  1.0
  S  S19  1  0.259  0.259  0.750  1.0
  S  S20  1  0.708  0.500  0.500  1.0
  S  S21  1  0.292  0.500  0.500  1.0
  S  S22  1  0.500  0.292  0.000  1.0
  S  S23  1  0.500  0.708  0.000  1.0
  I  I24  1  0.707  0.000  0.000  1.0
  I  I25  1  0.293  0.000  0.000  1.0
  I  I26  1  0.000  0.293  0.500  1.0
  I  I27  1  0.000  0.707  0.500  1.0
  I  I28  1  0.763  0.000  0.500  1.0
  I  I29  1  0.237  0.000  0.500  1.0
  I  I30  1  0.000  0.237  0.000  1.0
  I  I31  1  0.000  0.763  0.000  1.0
  I  I32  1  0.763  0.500  0.000  1.0
  I  I33  1  0.237  0.500  0.000  1.0
  I  I34  1  0.500  0.237  0.500  1.0
  I  I35  1  0.500  0.763  0.500  1.0
  I  I36  1  0.749  0.749  0.250  1.0
  I  I37  1  0.749  0.251  0.750  1.0
  I  I38  1  0.251  0.749  0.750  1.0
  I  I39  1  0.251  0.251  0.250  1.0
[/CIF]
.