The structure described by CsPbBr3 crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded in a 9-coordinate geometry to two equivalent Br(1), three equivalent Br(3), and four equivalent Br(2) atoms. Pb(1) is bonded to one Br(2), two equivalent Br(3), and three equivalent Br(1) atoms to form edge-sharing PbBr6 octahedra. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded to two equivalent Cs(1) and three equivalent Pb(1) atoms to form BrCs2Pb3 trigonal bipyramids that share corners with three equivalent Br(2)Cs4Pb square pyramids, corners with four equivalent Br(1)Cs2Pb3 trigonal bipyramids, corners with six equivalent Br(3)Cs3Pb2 trigonal bipyramids, edges with four equivalent Br(2)Cs4Pb square pyramids, edges with two equivalent Br(1)Cs2Pb3 trigonal bipyramids, and edges with three equivalent Br(3)Cs3Pb2 trigonal bipyramids. In the second Br site, Br(2) is bonded to four equivalent Cs(1) and one Pb(1) atom to form distorted BrCs4Pb square pyramids that share corners with four equivalent Br(2)Cs4Pb square pyramids, corners with three equivalent Br(1)Cs2Pb3 trigonal bipyramids, corners with six equivalent Br(3)Cs3Pb2 trigonal bipyramids, edges with four equivalent Br(2)Cs4Pb square pyramids, edges with four equivalent Br(1)Cs2Pb3 trigonal bipyramids, and edges with four equivalent Br(3)Cs3Pb2 trigonal bipyramids. In the third Br site, Br(3) is bonded to three equivalent Cs(1) and two equivalent Pb(1) atoms to form distorted BrCs3Pb2 trigonal bipyramids that share corners with six equivalent Br(2)Cs4Pb square pyramids, corners with six equivalent Br(1)Cs2Pb3 trigonal bipyramids, edges with four equivalent Br(2)Cs4Pb square pyramids, edges with three equivalent Br(1)Cs2Pb3 trigonal bipyramids, and edges with four equivalent Br(3)Cs3Pb2 trigonal bipyramids. is represented by the CIF file [CIF]
data_CsPbBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.609
_cell_length_b   9.846
_cell_length_c   16.951
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   769.207
_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  0.250  0.412  0.172  1.0
  Cs  Cs1  1  0.250  0.912  0.328  1.0
  Cs  Cs2  1  0.750  0.088  0.672  1.0
  Cs  Cs3  1  0.750  0.588  0.828  1.0
  Pb  Pb4  1  0.750  0.337  0.438  1.0
  Pb  Pb5  1  0.250  0.663  0.562  1.0
  Pb  Pb6  1  0.250  0.163  0.938  1.0
  Pb  Pb7  1  0.750  0.837  0.062  1.0
  Br  Br8  1  0.250  0.028  0.113  1.0
  Br  Br9  1  0.750  0.699  0.211  1.0
  Br  Br10  1  0.250  0.164  0.501  1.0
  Br  Br11  1  0.250  0.664  0.999  1.0
  Br  Br12  1  0.750  0.336  0.001  1.0
  Br  Br13  1  0.750  0.472  0.613  1.0
  Br  Br14  1  0.250  0.801  0.711  1.0
  Br  Br15  1  0.750  0.199  0.289  1.0
  Br  Br16  1  0.250  0.528  0.387  1.0
  Br  Br17  1  0.750  0.972  0.887  1.0
  Br  Br18  1  0.750  0.836  0.499  1.0
  Br  Br19  1  0.250  0.301  0.789  1.0
[/CIF]
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The structure described by CsPbBr3 crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded in a 9-coordinate geometry to two equivalent Br(1), three equivalent Br(3), and four equivalent Br(2) atoms. Pb(1) is bonded to one Br(2), two equivalent Br(3), and three equivalent Br(1) atoms to form edge-sharing PbBr6 octahedra. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded to two equivalent Cs(1) and three equivalent Pb(1) atoms to form BrCs2Pb3 trigonal bipyramids that share corners with three equivalent Br(2)Cs4Pb square pyramids, corners with four equivalent Br(1)Cs2Pb3 trigonal bipyramids, corners with six equivalent Br(3)Cs3Pb2 trigonal bipyramids, edges with four equivalent Br(2)Cs4Pb square pyramids, edges with two equivalent Br(1)Cs2Pb3 trigonal bipyramids, and edges with three equivalent Br(3)Cs3Pb2 trigonal bipyramids. In the second Br site, Br(2) is bonded to four equivalent Cs(1) and one Pb(1) atom to form distorted BrCs4Pb square pyramids that share corners with four equivalent Br(2)Cs4Pb square pyramids, corners with three equivalent Br(1)Cs2Pb3 trigonal bipyramids, corners with six equivalent Br(3)Cs3Pb2 trigonal bipyramids, edges with four equivalent Br(2)Cs4Pb square pyramids, edges with four equivalent Br(1)Cs2Pb3 trigonal bipyramids, and edges with four equivalent Br(3)Cs3Pb2 trigonal bipyramids. In the third Br site, Br(3) is bonded to three equivalent Cs(1) and two equivalent Pb(1) atoms to form distorted BrCs3Pb2 trigonal bipyramids that share corners with six equivalent Br(2)Cs4Pb square pyramids, corners with six equivalent Br(1)Cs2Pb3 trigonal bipyramids, edges with four equivalent Br(2)Cs4Pb square pyramids, edges with three equivalent Br(1)Cs2Pb3 trigonal bipyramids, and edges with four equivalent Br(3)Cs3Pb2 trigonal bipyramids. is represented by the CIF file [CIF]
data_CsPbBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.609
_cell_length_b   9.846
_cell_length_c   16.951
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   769.207
_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  0.250  0.412  0.172  1.0
  Cs  Cs1  1  0.250  0.912  0.328  1.0
  Cs  Cs2  1  0.750  0.088  0.672  1.0
  Cs  Cs3  1  0.750  0.588  0.828  1.0
  Pb  Pb4  1  0.750  0.337  0.438  1.0
  Pb  Pb5  1  0.250  0.663  0.562  1.0
  Pb  Pb6  1  0.250  0.163  0.938  1.0
  Pb  Pb7  1  0.750  0.837  0.062  1.0
  Br  Br8  1  0.250  0.028  0.113  1.0
  Br  Br9  1  0.750  0.699  0.211  1.0
  Br  Br10  1  0.250  0.164  0.501  1.0
  Br  Br11  1  0.250  0.664  0.999  1.0
  Br  Br12  1  0.750  0.336  0.001  1.0
  Br  Br13  1  0.750  0.472  0.613  1.0
  Br  Br14  1  0.250  0.801  0.711  1.0
  Br  Br15  1  0.750  0.199  0.289  1.0
  Br  Br16  1  0.250  0.528  0.387  1.0
  Br  Br17  1  0.750  0.972  0.887  1.0
  Br  Br18  1  0.750  0.836  0.499  1.0
  Br  Br19  1  0.250  0.301  0.789  1.0
[/CIF]
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