The crystal structure described by Cs4PbBr6 crystallizes in the trigonal R-3c space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 6-coordinate geometry to six equivalent Br(1) atoms. In the second Cs site, Cs(2) is bonded in a 8-coordinate geometry to eight equivalent Br(1) atoms. Pb(1) is bonded in an octahedral geometry to six equivalent Br(1) atoms. Br(1) is bonded to one Cs(1), four equivalent Cs(2), and one Pb(1) atom to form a mixture of corner, edge, and face-sharing BrCs5Pb octahedra. The corner-sharing octahedral tilt angles range from 0-65°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs4PbBr6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.883
_cell_length_b   9.883
_cell_length_c   9.883
_cell_angle_alpha   88.933
_cell_angle_beta   88.933
_cell_angle_gamma   88.933
_symmetry_Int_Tables_number   1
_cell_volume   964.826
_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  0.250  0.250  1.0
  Cs  Cs1  1  0.750  0.750  0.750  1.0
  Cs  Cs2  1  0.250  0.626  0.874  1.0
  Cs  Cs3  1  0.874  0.250  0.626  1.0
  Cs  Cs4  1  0.626  0.874  0.250  1.0
  Cs  Cs5  1  0.750  0.374  0.126  1.0
  Cs  Cs6  1  0.126  0.750  0.374  1.0
  Cs  Cs7  1  0.374  0.126  0.750  1.0
  Pb  Pb8  1  0.000  0.000  0.000  1.0
  Pb  Pb9  1  0.500  0.500  0.500  1.0
  Br  Br10  1  0.562  0.207  0.427  1.0
  Br  Br11  1  0.427  0.562  0.207  1.0
  Br  Br12  1  0.207  0.427  0.562  1.0
  Br  Br13  1  0.938  0.073  0.293  1.0
  Br  Br14  1  0.293  0.938  0.073  1.0
  Br  Br15  1  0.073  0.293  0.938  1.0
  Br  Br16  1  0.438  0.793  0.573  1.0
  Br  Br17  1  0.573  0.438  0.793  1.0
  Br  Br18  1  0.793  0.573  0.438  1.0
  Br  Br19  1  0.062  0.927  0.707  1.0
  Br  Br20  1  0.927  0.707  0.062  1.0
  Br  Br21  1  0.707  0.062  0.927  1.0
[/CIF]
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The crystal structure described by Cs4PbBr6 crystallizes in the trigonal R-3c space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 6-coordinate geometry to six equivalent Br(1) atoms. In the second Cs site, Cs(2) is bonded in a 8-coordinate geometry to eight equivalent Br(1) atoms. Pb(1) is bonded in an octahedral geometry to six equivalent Br(1) atoms. Br(1) is bonded to one Cs(1), four equivalent Cs(2), and one Pb(1) atom to form a mixture of corner, edge, and face-sharing BrCs5Pb octahedra. The corner-sharing octahedral tilt angles range from 0-65°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs4PbBr6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.883
_cell_length_b   9.883
_cell_length_c   9.883
_cell_angle_alpha   88.933
_cell_angle_beta   88.933
_cell_angle_gamma   88.933
_symmetry_Int_Tables_number   1
_cell_volume   964.826
_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  0.250  0.250  1.0
  Cs  Cs1  1  0.750  0.750  0.750  1.0
  Cs  Cs2  1  0.250  0.626  0.874  1.0
  Cs  Cs3  1  0.874  0.250  0.626  1.0
  Cs  Cs4  1  0.626  0.874  0.250  1.0
  Cs  Cs5  1  0.750  0.374  0.126  1.0
  Cs  Cs6  1  0.126  0.750  0.374  1.0
  Cs  Cs7  1  0.374  0.126  0.750  1.0
  Pb  Pb8  1  0.000  0.000  0.000  1.0
  Pb  Pb9  1  0.500  0.500  0.500  1.0
  Br  Br10  1  0.562  0.207  0.427  1.0
  Br  Br11  1  0.427  0.562  0.207  1.0
  Br  Br12  1  0.207  0.427  0.562  1.0
  Br  Br13  1  0.938  0.073  0.293  1.0
  Br  Br14  1  0.293  0.938  0.073  1.0
  Br  Br15  1  0.073  0.293  0.938  1.0
  Br  Br16  1  0.438  0.793  0.573  1.0
  Br  Br17  1  0.573  0.438  0.793  1.0
  Br  Br18  1  0.793  0.573  0.438  1.0
  Br  Br19  1  0.062  0.927  0.707  1.0
  Br  Br20  1  0.927  0.707  0.062  1.0
  Br  Br21  1  0.707  0.062  0.927  1.0
[/CIF]
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