The structure described by Cs2Pb(ICl)2 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4/mmm space group. Cs(1) is bonded in a 9-coordinate geometry to five equivalent I(1) and four equivalent Cl(1) atoms. Pb(1) is bonded to two equivalent I(1) and four equivalent Cl(1) atoms to form corner-sharing PbI2Cl4 octahedra. The corner-sharing octahedra are not tilted. I(1) is bonded to five equivalent Cs(1) and one Pb(1) atom to form ICs5Pb octahedra that share corners with five equivalent I(1)Cs5Pb octahedra, corners with twelve equivalent Cl(1)Cs4Pb2 octahedra, edges with eight equivalent I(1)Cs5Pb octahedra, and faces with four equivalent Cl(1)Cs4Pb2 octahedra. The corner-sharing octahedral tilt angles range from 0-51°. Cl(1) is bonded to four equivalent Cs(1) and two equivalent Pb(1) atoms to form ClCs4Pb2 octahedra that share corners with two equivalent Cl(1)Cs4Pb2 octahedra, corners with twelve equivalent I(1)Cs5Pb octahedra, edges with two equivalent Cl(1)Cs4Pb2 octahedra, faces with four equivalent I(1)Cs5Pb octahedra, and faces with four equivalent Cl(1)Cs4Pb2 octahedra. The corner-sharing octahedral tilt angles range from 0-51°. is represented by the CIF card [CIF]
data_Cs2Pb(ICl)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.768
_cell_length_b   5.768
_cell_length_c   10.562
_cell_angle_alpha   105.846
_cell_angle_beta   105.846
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   324.119
_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
  Cl  Cl0  1  1.000  0.500  1.000  1.0
  Cl  Cl1  1  0.500  0.000  0.000  1.0
  Cs  Cs2  1  0.369  0.369  0.737  1.0
  Cs  Cs3  1  0.631  0.631  0.263  1.0
  I  I4  1  0.166  0.166  0.333  1.0
  I  I5  1  0.834  0.834  0.667  1.0
  Pb  Pb6  1  0.000  0.000  0.000  1.0
[/CIF]
.
The structure described by Cs2Pb(ICl)2 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4/mmm space group. Cs(1) is bonded in a 9-coordinate geometry to five equivalent I(1) and four equivalent Cl(1) atoms. Pb(1) is bonded to two equivalent I(1) and four equivalent Cl(1) atoms to form corner-sharing PbI2Cl4 octahedra. The corner-sharing octahedra are not tilted. I(1) is bonded to five equivalent Cs(1) and one Pb(1) atom to form ICs5Pb octahedra that share corners with five equivalent I(1)Cs5Pb octahedra, corners with twelve equivalent Cl(1)Cs4Pb2 octahedra, edges with eight equivalent I(1)Cs5Pb octahedra, and faces with four equivalent Cl(1)Cs4Pb2 octahedra. The corner-sharing octahedral tilt angles range from 0-51°. Cl(1) is bonded to four equivalent Cs(1) and two equivalent Pb(1) atoms to form ClCs4Pb2 octahedra that share corners with two equivalent Cl(1)Cs4Pb2 octahedra, corners with twelve equivalent I(1)Cs5Pb octahedra, edges with two equivalent Cl(1)Cs4Pb2 octahedra, faces with four equivalent I(1)Cs5Pb octahedra, and faces with four equivalent Cl(1)Cs4Pb2 octahedra. The corner-sharing octahedral tilt angles range from 0-51°. is represented by the CIF card [CIF]
data_Cs2Pb(ICl)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.768
_cell_length_b   5.768
_cell_length_c   10.562
_cell_angle_alpha   105.846
_cell_angle_beta   105.846
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   324.119
_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
  Cl  Cl0  1  1.000  0.500  1.000  1.0
  Cl  Cl1  1  0.500  0.000  0.000  1.0
  Cs  Cs2  1  0.369  0.369  0.737  1.0
  Cs  Cs3  1  0.631  0.631  0.263  1.0
  I  I4  1  0.166  0.166  0.333  1.0
  I  I5  1  0.834  0.834  0.667  1.0
  Pb  Pb6  1  0.000  0.000  0.000  1.0
[/CIF]
.