The structure described by CsPb2Br5 crystallizes in the tetragonal I4/mcm space group. Cs(1) is bonded in a 10-coordinate geometry to two equivalent Br(1) and eight equivalent Br(2) atoms. Pb(1) is bonded in a 8-coordinate geometry to two equivalent Br(1) and six equivalent Br(2) atoms. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded to two equivalent Cs(1) and four equivalent Pb(1) atoms to form corner-sharing BrCs2Pb4 octahedra. The corner-sharing octahedral tilt angles range from 0-37°. In the second Br site, Br(2) is bonded in a 5-coordinate geometry to two equivalent Cs(1) and three equivalent Pb(1) atoms. is represented by the CIF card [CIF]
data_CsPb2Br5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.858
_cell_length_b   9.858
_cell_length_c   9.858
_cell_angle_alpha   128.680
_cell_angle_beta   128.680
_cell_angle_gamma   75.526
_symmetry_Int_Tables_number   1
_cell_volume   567.983
_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  0.750  0.750  0.000  1.0
  Cs  Cs1  1  0.250  0.250  0.000  1.0
  Pb  Pb2  1  0.667  0.833  0.500  1.0
  Pb  Pb3  1  0.333  0.167  0.500  1.0
  Pb  Pb4  1  0.833  0.333  0.165  1.0
  Pb  Pb5  1  0.167  0.667  0.835  1.0
  Br  Br6  1  0.500  0.500  0.000  1.0
  Br  Br7  1  0.000  0.000  0.000  1.0
  Br  Br8  1  0.720  0.527  0.500  1.0
  Br  Br9  1  0.280  0.473  0.500  1.0
  Br  Br10  1  0.027  0.220  0.500  1.0
  Br  Br11  1  0.973  0.780  0.500  1.0
  Br  Br12  1  0.527  0.027  0.808  1.0
  Br  Br13  1  0.473  0.973  0.192  1.0
  Br  Br14  1  0.220  0.720  0.192  1.0
  Br  Br15  1  0.780  0.280  0.808  1.0
[/CIF]
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The structure described by CsPb2Br5 crystallizes in the tetragonal I4/mcm space group. Cs(1) is bonded in a 10-coordinate geometry to two equivalent Br(1) and eight equivalent Br(2) atoms. Pb(1) is bonded in a 8-coordinate geometry to two equivalent Br(1) and six equivalent Br(2) atoms. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded to two equivalent Cs(1) and four equivalent Pb(1) atoms to form corner-sharing BrCs2Pb4 octahedra. The corner-sharing octahedral tilt angles range from 0-37°. In the second Br site, Br(2) is bonded in a 5-coordinate geometry to two equivalent Cs(1) and three equivalent Pb(1) atoms. is represented by the CIF card [CIF]
data_CsPb2Br5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.858
_cell_length_b   9.858
_cell_length_c   9.858
_cell_angle_alpha   128.680
_cell_angle_beta   128.680
_cell_angle_gamma   75.526
_symmetry_Int_Tables_number   1
_cell_volume   567.983
_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  0.750  0.750  0.000  1.0
  Cs  Cs1  1  0.250  0.250  0.000  1.0
  Pb  Pb2  1  0.667  0.833  0.500  1.0
  Pb  Pb3  1  0.333  0.167  0.500  1.0
  Pb  Pb4  1  0.833  0.333  0.165  1.0
  Pb  Pb5  1  0.167  0.667  0.835  1.0
  Br  Br6  1  0.500  0.500  0.000  1.0
  Br  Br7  1  0.000  0.000  0.000  1.0
  Br  Br8  1  0.720  0.527  0.500  1.0
  Br  Br9  1  0.280  0.473  0.500  1.0
  Br  Br10  1  0.027  0.220  0.500  1.0
  Br  Br11  1  0.973  0.780  0.500  1.0
  Br  Br12  1  0.527  0.027  0.808  1.0
  Br  Br13  1  0.473  0.973  0.192  1.0
  Br  Br14  1  0.220  0.720  0.192  1.0
  Br  Br15  1  0.780  0.280  0.808  1.0
[/CIF]
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