The material described by Cs3Bi2Cl9 crystallizes in the trigonal P321 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to six equivalent Cl(1) and six equivalent Cl(2) atoms to form CsCl12 cuboctahedra that share corners with six equivalent Cs(1)Cl12 cuboctahedra, corners with six equivalent Cs(2)Cl12 cuboctahedra, faces with six equivalent Cs(2)Cl12 cuboctahedra, and faces with six equivalent Bi(1)Cl6 octahedra. In the second Cs site, Cs(2) is bonded to three equivalent Cl(1) and nine equivalent Cl(2) atoms to form CsCl12 cuboctahedra that share corners with three equivalent Cs(1)Cl12 cuboctahedra, corners with nine equivalent Cs(2)Cl12 cuboctahedra, faces with three equivalent Cs(1)Cl12 cuboctahedra, faces with three equivalent Cs(2)Cl12 cuboctahedra, and faces with five equivalent Bi(1)Cl6 octahedra. Bi(1) is bonded to three equivalent Cl(1) and three equivalent Cl(2) atoms to form BiCl6 octahedra that share corners with three equivalent Bi(1)Cl6 octahedra, faces with three equivalent Cs(1)Cl12 cuboctahedra, and faces with five equivalent Cs(2)Cl12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Bi(1) atoms to form distorted ClCs4Bi2 octahedra that share corners with six equivalent Cl(1)Cs4Bi2 octahedra, corners with sixteen equivalent Cl(2)Cs4Bi square pyramids, edges with four equivalent Cl(2)Cs4Bi square pyramids, faces with four equivalent Cl(1)Cs4Bi2 octahedra, and faces with four equivalent Cl(2)Cs4Bi square pyramids. The corner-sharing octahedral tilt angles range from 0-60°. In the second Cl site, Cl(2) is bonded to one Cs(1), three equivalent Cs(2), and one Bi(1) atom to form distorted ClCs4Bi square pyramids that share corners with eight equivalent Cl(1)Cs4Bi2 octahedra, corners with thirteen equivalent Cl(2)Cs4Bi square pyramids, edges with two equivalent Cl(1)Cs4Bi2 octahedra, edges with six equivalent Cl(2)Cs4Bi square pyramids, faces with two equivalent Cl(1)Cs4Bi2 octahedra, and faces with two equivalent Cl(2)Cs4Bi square pyramids. The corner-sharing octahedral tilt angles range from 1-63°. is represented by the CIF file [CIF]
data_Cs3Bi2Cl9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.689
_cell_length_b   7.689
_cell_length_c   9.500
_cell_angle_alpha   89.999
_cell_angle_beta   90.000
_cell_angle_gamma   119.999
_symmetry_Int_Tables_number   1
_cell_volume   486.375
_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  1.000  1.000  1.000  1.0
  Cs  Cs1  1  0.333  0.667  0.340  1.0
  Cs  Cs2  1  0.667  0.333  0.660  1.0
  Bi  Bi3  1  0.333  0.667  0.813  1.0
  Bi  Bi4  1  0.667  0.333  0.187  1.0
  Cl  Cl5  1  0.518  0.518  0.000  1.0
  Cl  Cl6  1  0.482  0.000  1.000  1.0
  Cl  Cl7  1  0.000  0.482  0.000  1.0
  Cl  Cl8  1  0.838  0.659  0.335  1.0
  Cl  Cl9  1  0.341  0.179  0.335  1.0
  Cl  Cl10  1  0.821  0.162  0.335  1.0
  Cl  Cl11  1  0.162  0.821  0.665  1.0
  Cl  Cl12  1  0.179  0.341  0.665  1.0
  Cl  Cl13  1  0.659  0.838  0.665  1.0
[/CIF]
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The material described by Cs3Bi2Cl9 crystallizes in the trigonal P321 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to six equivalent Cl(1) and six equivalent Cl(2) atoms to form CsCl12 cuboctahedra that share corners with six equivalent Cs(1)Cl12 cuboctahedra, corners with six equivalent Cs(2)Cl12 cuboctahedra, faces with six equivalent Cs(2)Cl12 cuboctahedra, and faces with six equivalent Bi(1)Cl6 octahedra. In the second Cs site, Cs(2) is bonded to three equivalent Cl(1) and nine equivalent Cl(2) atoms to form CsCl12 cuboctahedra that share corners with three equivalent Cs(1)Cl12 cuboctahedra, corners with nine equivalent Cs(2)Cl12 cuboctahedra, faces with three equivalent Cs(1)Cl12 cuboctahedra, faces with three equivalent Cs(2)Cl12 cuboctahedra, and faces with five equivalent Bi(1)Cl6 octahedra. Bi(1) is bonded to three equivalent Cl(1) and three equivalent Cl(2) atoms to form BiCl6 octahedra that share corners with three equivalent Bi(1)Cl6 octahedra, faces with three equivalent Cs(1)Cl12 cuboctahedra, and faces with five equivalent Cs(2)Cl12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Bi(1) atoms to form distorted ClCs4Bi2 octahedra that share corners with six equivalent Cl(1)Cs4Bi2 octahedra, corners with sixteen equivalent Cl(2)Cs4Bi square pyramids, edges with four equivalent Cl(2)Cs4Bi square pyramids, faces with four equivalent Cl(1)Cs4Bi2 octahedra, and faces with four equivalent Cl(2)Cs4Bi square pyramids. The corner-sharing octahedral tilt angles range from 0-60°. In the second Cl site, Cl(2) is bonded to one Cs(1), three equivalent Cs(2), and one Bi(1) atom to form distorted ClCs4Bi square pyramids that share corners with eight equivalent Cl(1)Cs4Bi2 octahedra, corners with thirteen equivalent Cl(2)Cs4Bi square pyramids, edges with two equivalent Cl(1)Cs4Bi2 octahedra, edges with six equivalent Cl(2)Cs4Bi square pyramids, faces with two equivalent Cl(1)Cs4Bi2 octahedra, and faces with two equivalent Cl(2)Cs4Bi square pyramids. The corner-sharing octahedral tilt angles range from 1-63°. is represented by the CIF file [CIF]
data_Cs3Bi2Cl9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.689
_cell_length_b   7.689
_cell_length_c   9.500
_cell_angle_alpha   89.999
_cell_angle_beta   90.000
_cell_angle_gamma   119.999
_symmetry_Int_Tables_number   1
_cell_volume   486.375
_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  1.000  1.000  1.000  1.0
  Cs  Cs1  1  0.333  0.667  0.340  1.0
  Cs  Cs2  1  0.667  0.333  0.660  1.0
  Bi  Bi3  1  0.333  0.667  0.813  1.0
  Bi  Bi4  1  0.667  0.333  0.187  1.0
  Cl  Cl5  1  0.518  0.518  0.000  1.0
  Cl  Cl6  1  0.482  0.000  1.000  1.0
  Cl  Cl7  1  0.000  0.482  0.000  1.0
  Cl  Cl8  1  0.838  0.659  0.335  1.0
  Cl  Cl9  1  0.341  0.179  0.335  1.0
  Cl  Cl10  1  0.821  0.162  0.335  1.0
  Cl  Cl11  1  0.162  0.821  0.665  1.0
  Cl  Cl12  1  0.179  0.341  0.665  1.0
  Cl  Cl13  1  0.659  0.838  0.665  1.0
[/CIF]
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