The crystal structure described by CsPbBr3 crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a body-centered cubic geometry to two equivalent Br(3), two equivalent Br(4), and four equivalent Br(2) atoms. In the second Cs site, Cs(2) is bonded in a distorted body-centered cubic geometry to four equivalent Br(1) and four equivalent Br(2) atoms. Pb(1) is bonded to one Br(3), one Br(4), two equivalent Br(1), and two equivalent Br(2) atoms to form corner-sharing PbBr6 octahedra. The corner-sharing octahedral tilt angles range from 2-29°. There are four inequivalent Br sites. In the first Br site, Br(1) is bonded to two equivalent Cs(2) and two equivalent Pb(1) atoms to form distorted BrCs2Pb2 tetrahedra that share corners with four equivalent Br(2)Cs4Pb2 octahedra, corners with two equivalent Br(3)Cs2Pb2 tetrahedra, corners with two equivalent Br(4)Cs2Pb2 tetrahedra, corners with six equivalent Br(1)Cs2Pb2 tetrahedra, edges with four equivalent Br(2)Cs4Pb2 octahedra, and  an edgeedge with one Br(1)Cs2Pb2 tetrahedra. The corner-sharing octahedral tilt angles range from 65-66°. In the second Br site, Br(2) is bonded to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Pb(1) atoms to form BrCs4Pb2 octahedra that share corners with six equivalent Br(2)Cs4Pb2 octahedra, corners with two equivalent Br(3)Cs2Pb2 tetrahedra, corners with two equivalent Br(4)Cs2Pb2 tetrahedra, corners with four equivalent Br(1)Cs2Pb2 tetrahedra, edges with four equivalent Br(2)Cs4Pb2 octahedra, edges with two equivalent Br(3)Cs2Pb2 tetrahedra, edges with two equivalent Br(4)Cs2Pb2 tetrahedra, and edges with four equivalent Br(1)Cs2Pb2 tetrahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the third Br site, Br(3) is bonded to two equivalent Cs(1) and two equivalent Pb(1) atoms to form distorted BrCs2Pb2 tetrahedra that share corners with four equivalent Br(2)Cs4Pb2 octahedra, corners with two equivalent Br(3)Cs2Pb2 tetrahedra, corners with four equivalent Br(1)Cs2Pb2 tetrahedra, corners with four equivalent Br(4)Cs2Pb2 tetrahedra, edges with four equivalent Br(2)Cs4Pb2 octahedra, and  an edgeedge with one Br(4)Cs2Pb2 tetrahedra. The corner-sharing octahedral tilt angles are 66°. In the fourth Br site, Br(4) is bonded to two equivalent Cs(1) and two equivalent Pb(1) atoms to form distorted BrCs2Pb2 tetrahedra that share corners with four equivalent Br(2)Cs4Pb2 octahedra, corners with two equivalent Br(4)Cs2Pb2 tetrahedra, corners with four equivalent Br(1)Cs2Pb2 tetrahedra, corners with four equivalent Br(3)Cs2Pb2 tetrahedra, edges with four equivalent Br(2)Cs4Pb2 octahedra, and  an edgeedge with one Br(3)Cs2Pb2 tetrahedra. The corner-sharing octahedral tilt angles are 65°. is represented by the CIF card [CIF]
data_CsPbBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.217
_cell_length_b   8.217
_cell_length_c   6.037
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   89.947
_symmetry_Int_Tables_number   1
_cell_volume   407.629
_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  0.494  0.506  0.500  1.0
  Cs  Cs1  1  0.997  0.003  0.500  1.0
  Pb  Pb2  1  0.993  0.508  0.000  1.0
  Pb  Pb3  1  0.492  0.007  0.000  1.0
  Br  Br4  1  0.180  0.195  0.000  1.0
  Br  Br5  1  0.486  0.007  0.500  1.0
  Br  Br6  1  0.993  0.514  0.500  1.0
  Br  Br7  1  0.306  0.694  0.000  1.0
  Br  Br8  1  0.681  0.319  0.000  1.0
  Br  Br9  1  0.805  0.820  0.000  1.0
[/CIF]
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The crystal structure described by CsPbBr3 crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a body-centered cubic geometry to two equivalent Br(3), two equivalent Br(4), and four equivalent Br(2) atoms. In the second Cs site, Cs(2) is bonded in a distorted body-centered cubic geometry to four equivalent Br(1) and four equivalent Br(2) atoms. Pb(1) is bonded to one Br(3), one Br(4), two equivalent Br(1), and two equivalent Br(2) atoms to form corner-sharing PbBr6 octahedra. The corner-sharing octahedral tilt angles range from 2-29°. There are four inequivalent Br sites. In the first Br site, Br(1) is bonded to two equivalent Cs(2) and two equivalent Pb(1) atoms to form distorted BrCs2Pb2 tetrahedra that share corners with four equivalent Br(2)Cs4Pb2 octahedra, corners with two equivalent Br(3)Cs2Pb2 tetrahedra, corners with two equivalent Br(4)Cs2Pb2 tetrahedra, corners with six equivalent Br(1)Cs2Pb2 tetrahedra, edges with four equivalent Br(2)Cs4Pb2 octahedra, and  an edgeedge with one Br(1)Cs2Pb2 tetrahedra. The corner-sharing octahedral tilt angles range from 65-66°. In the second Br site, Br(2) is bonded to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Pb(1) atoms to form BrCs4Pb2 octahedra that share corners with six equivalent Br(2)Cs4Pb2 octahedra, corners with two equivalent Br(3)Cs2Pb2 tetrahedra, corners with two equivalent Br(4)Cs2Pb2 tetrahedra, corners with four equivalent Br(1)Cs2Pb2 tetrahedra, edges with four equivalent Br(2)Cs4Pb2 octahedra, edges with two equivalent Br(3)Cs2Pb2 tetrahedra, edges with two equivalent Br(4)Cs2Pb2 tetrahedra, and edges with four equivalent Br(1)Cs2Pb2 tetrahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the third Br site, Br(3) is bonded to two equivalent Cs(1) and two equivalent Pb(1) atoms to form distorted BrCs2Pb2 tetrahedra that share corners with four equivalent Br(2)Cs4Pb2 octahedra, corners with two equivalent Br(3)Cs2Pb2 tetrahedra, corners with four equivalent Br(1)Cs2Pb2 tetrahedra, corners with four equivalent Br(4)Cs2Pb2 tetrahedra, edges with four equivalent Br(2)Cs4Pb2 octahedra, and  an edgeedge with one Br(4)Cs2Pb2 tetrahedra. The corner-sharing octahedral tilt angles are 66°. In the fourth Br site, Br(4) is bonded to two equivalent Cs(1) and two equivalent Pb(1) atoms to form distorted BrCs2Pb2 tetrahedra that share corners with four equivalent Br(2)Cs4Pb2 octahedra, corners with two equivalent Br(4)Cs2Pb2 tetrahedra, corners with four equivalent Br(1)Cs2Pb2 tetrahedra, corners with four equivalent Br(3)Cs2Pb2 tetrahedra, edges with four equivalent Br(2)Cs4Pb2 octahedra, and  an edgeedge with one Br(3)Cs2Pb2 tetrahedra. The corner-sharing octahedral tilt angles are 65°. is represented by the CIF card [CIF]
data_CsPbBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.217
_cell_length_b   8.217
_cell_length_c   6.037
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   89.947
_symmetry_Int_Tables_number   1
_cell_volume   407.629
_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  0.494  0.506  0.500  1.0
  Cs  Cs1  1  0.997  0.003  0.500  1.0
  Pb  Pb2  1  0.993  0.508  0.000  1.0
  Pb  Pb3  1  0.492  0.007  0.000  1.0
  Br  Br4  1  0.180  0.195  0.000  1.0
  Br  Br5  1  0.486  0.007  0.500  1.0
  Br  Br6  1  0.993  0.514  0.500  1.0
  Br  Br7  1  0.306  0.694  0.000  1.0
  Br  Br8  1  0.681  0.319  0.000  1.0
  Br  Br9  1  0.805  0.820  0.000  1.0
[/CIF]
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