The crystal structure described by RbPb2Br5 crystallizes in the tetragonal I4/mcm space group. Rb(1) is bonded in a distorted q6 geometry to two equivalent Br(2) and eight equivalent Br(1) atoms. Pb(1) is bonded in a 8-coordinate geometry to two equivalent Br(2) and six equivalent Br(1) atoms. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 5-coordinate geometry to two equivalent Rb(1) and three equivalent Pb(1) atoms. In the second Br site, Br(2) is bonded to two equivalent Rb(1) and four equivalent Pb(1) atoms to form corner-sharing BrRb2Pb4 octahedra. The corner-sharing octahedral tilt angles range from 0-37°. is represented by the CIF card [CIF]
data_RbPb2Br5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.548
_cell_length_b   9.548
_cell_length_c   9.548
_cell_angle_alpha   127.330
_cell_angle_beta   127.330
_cell_angle_gamma   77.714
_symmetry_Int_Tables_number   1
_cell_volume   533.660
_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
  Rb  Rb0  1  0.750  0.750  0.000  1.0
  Rb  Rb1  1  0.250  0.250  0.000  1.0
  Pb  Pb2  1  0.666  0.834  0.500  1.0
  Pb  Pb3  1  0.166  0.666  0.833  1.0
  Pb  Pb4  1  0.334  0.166  0.500  1.0
  Pb  Pb5  1  0.834  0.334  0.167  1.0
  Br  Br6  1  0.211  0.711  0.188  1.0
  Br  Br7  1  0.478  0.978  0.188  1.0
  Br  Br8  1  0.500  0.500  0.000  1.0
  Br  Br9  1  0.000  0.000  0.000  1.0
  Br  Br10  1  0.789  0.289  0.812  1.0
  Br  Br11  1  0.289  0.478  0.500  1.0
  Br  Br12  1  0.978  0.789  0.500  1.0
  Br  Br13  1  0.711  0.522  0.500  1.0
  Br  Br14  1  0.522  0.022  0.812  1.0
  Br  Br15  1  0.022  0.211  0.500  1.0
[/CIF]
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The crystal structure described by RbPb2Br5 crystallizes in the tetragonal I4/mcm space group. Rb(1) is bonded in a distorted q6 geometry to two equivalent Br(2) and eight equivalent Br(1) atoms. Pb(1) is bonded in a 8-coordinate geometry to two equivalent Br(2) and six equivalent Br(1) atoms. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 5-coordinate geometry to two equivalent Rb(1) and three equivalent Pb(1) atoms. In the second Br site, Br(2) is bonded to two equivalent Rb(1) and four equivalent Pb(1) atoms to form corner-sharing BrRb2Pb4 octahedra. The corner-sharing octahedral tilt angles range from 0-37°. is represented by the CIF card [CIF]
data_RbPb2Br5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.548
_cell_length_b   9.548
_cell_length_c   9.548
_cell_angle_alpha   127.330
_cell_angle_beta   127.330
_cell_angle_gamma   77.714
_symmetry_Int_Tables_number   1
_cell_volume   533.660
_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
  Rb  Rb0  1  0.750  0.750  0.000  1.0
  Rb  Rb1  1  0.250  0.250  0.000  1.0
  Pb  Pb2  1  0.666  0.834  0.500  1.0
  Pb  Pb3  1  0.166  0.666  0.833  1.0
  Pb  Pb4  1  0.334  0.166  0.500  1.0
  Pb  Pb5  1  0.834  0.334  0.167  1.0
  Br  Br6  1  0.211  0.711  0.188  1.0
  Br  Br7  1  0.478  0.978  0.188  1.0
  Br  Br8  1  0.500  0.500  0.000  1.0
  Br  Br9  1  0.000  0.000  0.000  1.0
  Br  Br10  1  0.789  0.289  0.812  1.0
  Br  Br11  1  0.289  0.478  0.500  1.0
  Br  Br12  1  0.978  0.789  0.500  1.0
  Br  Br13  1  0.711  0.522  0.500  1.0
  Br  Br14  1  0.522  0.022  0.812  1.0
  Br  Br15  1  0.022  0.211  0.500  1.0
[/CIF]
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