The material structure described by Cs3Sb2I9 crystallizes in the trigonal P-3m1 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to six equivalent I(1) and six equivalent I(2) atoms to form CsI12 cuboctahedra that share corners with six equivalent Cs(1)I12 cuboctahedra, corners with six equivalent Cs(2)I12 cuboctahedra, faces with six equivalent Cs(2)I12 cuboctahedra, and faces with six equivalent Sb(1)I6 octahedra. In the second Cs site, Cs(2) is bonded to three equivalent I(1) and nine equivalent I(2) atoms to form CsI12 cuboctahedra that share corners with three equivalent Cs(1)I12 cuboctahedra, corners with nine equivalent Cs(2)I12 cuboctahedra, faces with three equivalent Cs(1)I12 cuboctahedra, faces with three equivalent Cs(2)I12 cuboctahedra, and faces with five equivalent Sb(1)I6 octahedra. Sb(1) is bonded to three equivalent I(1) and three equivalent I(2) atoms to form SbI6 octahedra that share corners with three equivalent Sb(1)I6 octahedra, faces with three equivalent Cs(1)I12 cuboctahedra, and faces with five equivalent Cs(2)I12 cuboctahedra. The corner-sharing octahedra are not tilted. There are two 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 ICs4Sb2 octahedra that share corners with six equivalent I(1)Cs4Sb2 octahedra, corners with sixteen equivalent I(2)Cs4Sb square pyramids, edges with four equivalent I(2)Cs4Sb square pyramids, faces with four equivalent I(1)Cs4Sb2 octahedra, and faces with four equivalent I(2)Cs4Sb square pyramids. The corner-sharing octahedral tilt angles range from 0-60°. In the second I site, I(2) is bonded to one Cs(1), three equivalent Cs(2), and one Sb(1) atom to form distorted ICs4Sb square pyramids that share corners with eight equivalent I(1)Cs4Sb2 octahedra, corners with thirteen equivalent I(2)Cs4Sb square pyramids, edges with two equivalent I(1)Cs4Sb2 octahedra, edges with six equivalent I(2)Cs4Sb square pyramids, faces with two equivalent I(1)Cs4Sb2 octahedra, and faces with two equivalent I(2)Cs4Sb square pyramids. The corner-sharing octahedral tilt angles range from 1-60°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs3Sb2I9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.517
_cell_length_b   8.517
_cell_length_c   10.530
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   661.553
_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  0.000  0.000  0.000  1.0
  Cs  Cs1  1  0.667  0.333  0.671  1.0
  Cs  Cs2  1  0.333  0.667  0.329  1.0
  Sb  Sb3  1  0.667  0.333  0.188  1.0
  Sb  Sb4  1  0.333  0.667  0.812  1.0
  I  I5  1  0.500  0.500  0.000  1.0
  I  I6  1  0.500  0.000  0.000  1.0
  I  I7  1  0.000  0.500  0.000  1.0
  I  I8  1  0.168  0.832  0.663  1.0
  I  I9  1  0.168  0.336  0.663  1.0
  I  I10  1  0.664  0.832  0.663  1.0
  I  I11  1  0.336  0.168  0.337  1.0
  I  I12  1  0.832  0.664  0.337  1.0
  I  I13  1  0.832  0.168  0.337  1.0
[/CIF]
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The material structure described by Cs3Sb2I9 crystallizes in the trigonal P-3m1 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to six equivalent I(1) and six equivalent I(2) atoms to form CsI12 cuboctahedra that share corners with six equivalent Cs(1)I12 cuboctahedra, corners with six equivalent Cs(2)I12 cuboctahedra, faces with six equivalent Cs(2)I12 cuboctahedra, and faces with six equivalent Sb(1)I6 octahedra. In the second Cs site, Cs(2) is bonded to three equivalent I(1) and nine equivalent I(2) atoms to form CsI12 cuboctahedra that share corners with three equivalent Cs(1)I12 cuboctahedra, corners with nine equivalent Cs(2)I12 cuboctahedra, faces with three equivalent Cs(1)I12 cuboctahedra, faces with three equivalent Cs(2)I12 cuboctahedra, and faces with five equivalent Sb(1)I6 octahedra. Sb(1) is bonded to three equivalent I(1) and three equivalent I(2) atoms to form SbI6 octahedra that share corners with three equivalent Sb(1)I6 octahedra, faces with three equivalent Cs(1)I12 cuboctahedra, and faces with five equivalent Cs(2)I12 cuboctahedra. The corner-sharing octahedra are not tilted. There are two 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 ICs4Sb2 octahedra that share corners with six equivalent I(1)Cs4Sb2 octahedra, corners with sixteen equivalent I(2)Cs4Sb square pyramids, edges with four equivalent I(2)Cs4Sb square pyramids, faces with four equivalent I(1)Cs4Sb2 octahedra, and faces with four equivalent I(2)Cs4Sb square pyramids. The corner-sharing octahedral tilt angles range from 0-60°. In the second I site, I(2) is bonded to one Cs(1), three equivalent Cs(2), and one Sb(1) atom to form distorted ICs4Sb square pyramids that share corners with eight equivalent I(1)Cs4Sb2 octahedra, corners with thirteen equivalent I(2)Cs4Sb square pyramids, edges with two equivalent I(1)Cs4Sb2 octahedra, edges with six equivalent I(2)Cs4Sb square pyramids, faces with two equivalent I(1)Cs4Sb2 octahedra, and faces with two equivalent I(2)Cs4Sb square pyramids. The corner-sharing octahedral tilt angles range from 1-60°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs3Sb2I9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.517
_cell_length_b   8.517
_cell_length_c   10.530
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   661.553
_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  0.000  0.000  0.000  1.0
  Cs  Cs1  1  0.667  0.333  0.671  1.0
  Cs  Cs2  1  0.333  0.667  0.329  1.0
  Sb  Sb3  1  0.667  0.333  0.188  1.0
  Sb  Sb4  1  0.333  0.667  0.812  1.0
  I  I5  1  0.500  0.500  0.000  1.0
  I  I6  1  0.500  0.000  0.000  1.0
  I  I7  1  0.000  0.500  0.000  1.0
  I  I8  1  0.168  0.832  0.663  1.0
  I  I9  1  0.168  0.336  0.663  1.0
  I  I10  1  0.664  0.832  0.663  1.0
  I  I11  1  0.336  0.168  0.337  1.0
  I  I12  1  0.832  0.664  0.337  1.0
  I  I13  1  0.832  0.168  0.337  1.0
[/CIF]
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