The material described by CsPbBr3 crystallizes in the tetragonal I4/mcm space group. Cs(1) is bonded to four equivalent Br(1) and four equivalent Br(2) atoms to form distorted CsBr8 hexagonal bipyramids that share corners with four equivalent Cs(1)Br8 hexagonal bipyramids, edges with six equivalent Cs(1)Br8 hexagonal bipyramids, and edges with eight equivalent Pb(1)Br6 octahedra. Pb(1) is bonded to two equivalent Br(1) and four equivalent Br(2) atoms to form PbBr6 octahedra that share corners with six equivalent Pb(1)Br6 octahedra and edges with eight equivalent Cs(1)Br8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 0-29°. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded to four equivalent Cs(1) and two equivalent Pb(1) atoms to form BrCs4Pb2 octahedra that share corners with six equivalent Br(1)Cs4Pb2 octahedra, corners with eight equivalent Br(2)Cs2Pb2 tetrahedra, edges with four equivalent Br(1)Cs4Pb2 octahedra, and edges with eight equivalent Br(2)Cs2Pb2 tetrahedra. The corner-sharing octahedra are not tilted. In the second Br site, Br(2) 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(1)Cs4Pb2 octahedra, corners with ten equivalent Br(2)Cs2Pb2 tetrahedra, edges with four equivalent Br(1)Cs4Pb2 octahedra, and  an edgeedge with one Br(2)Cs2Pb2 tetrahedra. The corner-sharing octahedral tilt angles are 66°. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsPbBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.198
_cell_length_b   8.198
_cell_length_c   8.374
_cell_angle_alpha   119.308
_cell_angle_beta   119.308
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   406.141
_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  0.250  0.750  0.500  1.0
  Cs  Cs1  1  0.750  0.250  0.500  1.0
  Pb  Pb2  1  0.000  0.000  0.000  1.0
  Pb  Pb3  1  0.500  0.500  0.000  1.0
  Br  Br4  1  0.250  0.250  0.500  1.0
  Br  Br5  1  0.750  0.750  0.500  1.0
  Br  Br6  1  0.185  0.685  0.000  1.0
  Br  Br7  1  0.815  0.315  0.000  1.0
  Br  Br8  1  0.315  0.185  0.000  1.0
  Br  Br9  1  0.685  0.815  0.000  1.0
[/CIF]
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The material described by CsPbBr3 crystallizes in the tetragonal I4/mcm space group. Cs(1) is bonded to four equivalent Br(1) and four equivalent Br(2) atoms to form distorted CsBr8 hexagonal bipyramids that share corners with four equivalent Cs(1)Br8 hexagonal bipyramids, edges with six equivalent Cs(1)Br8 hexagonal bipyramids, and edges with eight equivalent Pb(1)Br6 octahedra. Pb(1) is bonded to two equivalent Br(1) and four equivalent Br(2) atoms to form PbBr6 octahedra that share corners with six equivalent Pb(1)Br6 octahedra and edges with eight equivalent Cs(1)Br8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 0-29°. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded to four equivalent Cs(1) and two equivalent Pb(1) atoms to form BrCs4Pb2 octahedra that share corners with six equivalent Br(1)Cs4Pb2 octahedra, corners with eight equivalent Br(2)Cs2Pb2 tetrahedra, edges with four equivalent Br(1)Cs4Pb2 octahedra, and edges with eight equivalent Br(2)Cs2Pb2 tetrahedra. The corner-sharing octahedra are not tilted. In the second Br site, Br(2) 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(1)Cs4Pb2 octahedra, corners with ten equivalent Br(2)Cs2Pb2 tetrahedra, edges with four equivalent Br(1)Cs4Pb2 octahedra, and  an edgeedge with one Br(2)Cs2Pb2 tetrahedra. The corner-sharing octahedral tilt angles are 66°. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsPbBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.198
_cell_length_b   8.198
_cell_length_c   8.374
_cell_angle_alpha   119.308
_cell_angle_beta   119.308
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   406.141
_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  0.250  0.750  0.500  1.0
  Cs  Cs1  1  0.750  0.250  0.500  1.0
  Pb  Pb2  1  0.000  0.000  0.000  1.0
  Pb  Pb3  1  0.500  0.500  0.000  1.0
  Br  Br4  1  0.250  0.250  0.500  1.0
  Br  Br5  1  0.750  0.750  0.500  1.0
  Br  Br6  1  0.185  0.685  0.000  1.0
  Br  Br7  1  0.815  0.315  0.000  1.0
  Br  Br8  1  0.315  0.185  0.000  1.0
  Br  Br9  1  0.685  0.815  0.000  1.0
[/CIF]
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