The compound described by CsPbBr3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded in a 8-coordinate geometry to two equivalent Br(1) and six equivalent Br(2) atoms. Pb(1) is bonded to two equivalent Br(1) and four equivalent Br(2) atoms to form corner-sharing PbBr6 octahedra. The corner-sharing octahedral tilt angles range from 19-27°. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted see-saw-like geometry to two equivalent Cs(1) and two equivalent Pb(1) atoms. In the second Br site, Br(2) is bonded to three equivalent Cs(1) and two equivalent Pb(1) atoms to form a mixture of distorted corner and edge-sharing BrCs3Pb2 trigonal bipyramids. is represented by the CIF file [CIF]
data_CsPbBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.101
_cell_length_b   8.454
_cell_length_c   11.879
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   813.531
_cell_formula_units_Z   4
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  0.519  0.440  0.250  1.0
  Cs  Cs1  1  0.019  0.060  0.750  1.0
  Cs  Cs2  1  0.981  0.940  0.250  1.0
  Cs  Cs3  1  0.481  0.560  0.750  1.0
  Pb  Pb4  1  0.500  0.000  0.500  1.0
  Pb  Pb5  1  0.000  0.500  0.000  1.0
  Pb  Pb6  1  0.000  0.500  0.500  1.0
  Pb  Pb7  1  0.500  0.000  0.000  1.0
  Br  Br8  1  0.560  0.994  0.750  1.0
  Br  Br9  1  0.060  0.506  0.250  1.0
  Br  Br10  1  0.803  0.201  0.032  1.0
  Br  Br11  1  0.197  0.799  0.968  1.0
  Br  Br12  1  0.303  0.299  0.968  1.0
  Br  Br13  1  0.697  0.701  0.032  1.0
  Br  Br14  1  0.303  0.299  0.532  1.0
  Br  Br15  1  0.697  0.701  0.468  1.0
  Br  Br16  1  0.197  0.799  0.532  1.0
  Br  Br17  1  0.803  0.201  0.468  1.0
  Br  Br18  1  0.940  0.494  0.750  1.0
  Br  Br19  1  0.440  0.006  0.250  1.0
[/CIF]
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The compound described by CsPbBr3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded in a 8-coordinate geometry to two equivalent Br(1) and six equivalent Br(2) atoms. Pb(1) is bonded to two equivalent Br(1) and four equivalent Br(2) atoms to form corner-sharing PbBr6 octahedra. The corner-sharing octahedral tilt angles range from 19-27°. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted see-saw-like geometry to two equivalent Cs(1) and two equivalent Pb(1) atoms. In the second Br site, Br(2) is bonded to three equivalent Cs(1) and two equivalent Pb(1) atoms to form a mixture of distorted corner and edge-sharing BrCs3Pb2 trigonal bipyramids. is represented by the CIF file [CIF]
data_CsPbBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.101
_cell_length_b   8.454
_cell_length_c   11.879
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   813.531
_cell_formula_units_Z   4
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  0.519  0.440  0.250  1.0
  Cs  Cs1  1  0.019  0.060  0.750  1.0
  Cs  Cs2  1  0.981  0.940  0.250  1.0
  Cs  Cs3  1  0.481  0.560  0.750  1.0
  Pb  Pb4  1  0.500  0.000  0.500  1.0
  Pb  Pb5  1  0.000  0.500  0.000  1.0
  Pb  Pb6  1  0.000  0.500  0.500  1.0
  Pb  Pb7  1  0.500  0.000  0.000  1.0
  Br  Br8  1  0.560  0.994  0.750  1.0
  Br  Br9  1  0.060  0.506  0.250  1.0
  Br  Br10  1  0.803  0.201  0.032  1.0
  Br  Br11  1  0.197  0.799  0.968  1.0
  Br  Br12  1  0.303  0.299  0.968  1.0
  Br  Br13  1  0.697  0.701  0.032  1.0
  Br  Br14  1  0.303  0.299  0.532  1.0
  Br  Br15  1  0.697  0.701  0.468  1.0
  Br  Br16  1  0.197  0.799  0.532  1.0
  Br  Br17  1  0.803  0.201  0.468  1.0
  Br  Br18  1  0.940  0.494  0.750  1.0
  Br  Br19  1  0.440  0.006  0.250  1.0
[/CIF]
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