The material structure described by CsPbCl3 crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a distorted body-centered cubic geometry to two equivalent Cl(3), two equivalent Cl(4), and four equivalent Cl(2) atoms. In the second Cs site, Cs(2) is bonded in a body-centered cubic geometry to four equivalent Cl(1) and four equivalent Cl(2) atoms. Pb(1) is bonded to one Cl(3), one Cl(4), two equivalent Cl(1), and two equivalent Cl(2) atoms to form corner-sharing PbCl6 octahedra. The corner-sharing octahedral tilt angles range from 1-28°. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted see-saw-like geometry to two equivalent Cs(2) and two equivalent Pb(1) atoms. In the second Cl site, Cl(2) is bonded to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Pb(1) atoms to form ClCs4Pb2 octahedra that share corners with six equivalent Cl(2)Cs4Pb2 octahedra, corners with two equivalent Cl(3)Cs2Pb2 tetrahedra, edges with four equivalent Cl(2)Cs4Pb2 octahedra, and edges with two equivalent Cl(3)Cs2Pb2 tetrahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third Cl site, Cl(3) is bonded to two equivalent Cs(1) and two equivalent Pb(1) atoms to form distorted ClCs2Pb2 tetrahedra that share corners with four equivalent Cl(2)Cs4Pb2 octahedra, corners with two equivalent Cl(3)Cs2Pb2 tetrahedra, and edges with four equivalent Cl(2)Cs4Pb2 octahedra. The corner-sharing octahedral tilt angles are 65°. In the fourth Cl site, Cl(4) is bonded in a distorted see-saw-like geometry to two equivalent Cs(1) and two equivalent Pb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsPbCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.764
_cell_length_b   11.134
_cell_length_c   7.868
_cell_angle_alpha   44.958
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   356.751
_cell_formula_units_Z   2
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  0.500  0.495  0.500  1.0
  Cs  Cs1  1  0.500  0.990  0.500  1.0
  Pb  Pb2  1  0.000  0.993  0.999  1.0
  Pb  Pb3  1  0.000  0.492  0.001  1.0
  Cl  Cl4  1  0.000  0.185  0.117  1.0
  Cl  Cl5  1  0.500  0.490  0.002  1.0
  Cl  Cl6  1  0.500  0.992  0.998  1.0
  Cl  Cl7  1  0.000  0.305  0.500  1.0
  Cl  Cl8  1  0.000  0.685  0.500  1.0
  Cl  Cl9  1  0.000  0.802  0.883  1.0
[/CIF]
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The material structure described by CsPbCl3 crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a distorted body-centered cubic geometry to two equivalent Cl(3), two equivalent Cl(4), and four equivalent Cl(2) atoms. In the second Cs site, Cs(2) is bonded in a body-centered cubic geometry to four equivalent Cl(1) and four equivalent Cl(2) atoms. Pb(1) is bonded to one Cl(3), one Cl(4), two equivalent Cl(1), and two equivalent Cl(2) atoms to form corner-sharing PbCl6 octahedra. The corner-sharing octahedral tilt angles range from 1-28°. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted see-saw-like geometry to two equivalent Cs(2) and two equivalent Pb(1) atoms. In the second Cl site, Cl(2) is bonded to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Pb(1) atoms to form ClCs4Pb2 octahedra that share corners with six equivalent Cl(2)Cs4Pb2 octahedra, corners with two equivalent Cl(3)Cs2Pb2 tetrahedra, edges with four equivalent Cl(2)Cs4Pb2 octahedra, and edges with two equivalent Cl(3)Cs2Pb2 tetrahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third Cl site, Cl(3) is bonded to two equivalent Cs(1) and two equivalent Pb(1) atoms to form distorted ClCs2Pb2 tetrahedra that share corners with four equivalent Cl(2)Cs4Pb2 octahedra, corners with two equivalent Cl(3)Cs2Pb2 tetrahedra, and edges with four equivalent Cl(2)Cs4Pb2 octahedra. The corner-sharing octahedral tilt angles are 65°. In the fourth Cl site, Cl(4) is bonded in a distorted see-saw-like geometry to two equivalent Cs(1) and two equivalent Pb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsPbCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.764
_cell_length_b   11.134
_cell_length_c   7.868
_cell_angle_alpha   44.958
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   356.751
_cell_formula_units_Z   2
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  0.500  0.495  0.500  1.0
  Cs  Cs1  1  0.500  0.990  0.500  1.0
  Pb  Pb2  1  0.000  0.993  0.999  1.0
  Pb  Pb3  1  0.000  0.492  0.001  1.0
  Cl  Cl4  1  0.000  0.185  0.117  1.0
  Cl  Cl5  1  0.500  0.490  0.002  1.0
  Cl  Cl6  1  0.500  0.992  0.998  1.0
  Cl  Cl7  1  0.000  0.305  0.500  1.0
  Cl  Cl8  1  0.000  0.685  0.500  1.0
  Cl  Cl9  1  0.000  0.802  0.883  1.0
[/CIF]
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