The material structure described by PbBr2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. Pb(1) is bonded in a 7-coordinate geometry to three equivalent Br(1) and four equivalent Br(2) atoms. There are two inequivalent Br sites. In the first Br site, Br(2) is bonded to four equivalent Pb(1) atoms to form a mixture of distorted edge and corner-sharing BrPb4 tetrahedra. In the second Br site, Br(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pb(1) atoms. is represented by the CIF card [CIF]
data_PbBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.743
_cell_length_b   8.130
_cell_length_c   9.879
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   380.975
_cell_formula_units_Z   4
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
  Pb  Pb0  1  0.250  0.733  0.923  1.0
  Pb  Pb1  1  0.750  0.267  0.077  1.0
  Pb  Pb2  1  0.250  0.233  0.577  1.0
  Pb  Pb3  1  0.750  0.767  0.423  1.0
  Br  Br4  1  0.250  0.509  0.156  1.0
  Br  Br5  1  0.750  0.491  0.844  1.0
  Br  Br6  1  0.250  0.009  0.344  1.0
  Br  Br7  1  0.750  0.991  0.656  1.0
  Br  Br8  1  0.750  0.359  0.414  1.0
  Br  Br9  1  0.250  0.641  0.586  1.0
  Br  Br10  1  0.750  0.859  0.086  1.0
  Br  Br11  1  0.250  0.141  0.914  1.0
[/CIF]
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The material structure described by PbBr2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. Pb(1) is bonded in a 7-coordinate geometry to three equivalent Br(1) and four equivalent Br(2) atoms. There are two inequivalent Br sites. In the first Br site, Br(2) is bonded to four equivalent Pb(1) atoms to form a mixture of distorted edge and corner-sharing BrPb4 tetrahedra. In the second Br site, Br(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pb(1) atoms. is represented by the CIF card [CIF]
data_PbBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.743
_cell_length_b   8.130
_cell_length_c   9.879
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   380.975
_cell_formula_units_Z   4
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
  Pb  Pb0  1  0.250  0.733  0.923  1.0
  Pb  Pb1  1  0.750  0.267  0.077  1.0
  Pb  Pb2  1  0.250  0.233  0.577  1.0
  Pb  Pb3  1  0.750  0.767  0.423  1.0
  Br  Br4  1  0.250  0.509  0.156  1.0
  Br  Br5  1  0.750  0.491  0.844  1.0
  Br  Br6  1  0.250  0.009  0.344  1.0
  Br  Br7  1  0.750  0.991  0.656  1.0
  Br  Br8  1  0.750  0.359  0.414  1.0
  Br  Br9  1  0.250  0.641  0.586  1.0
  Br  Br10  1  0.750  0.859  0.086  1.0
  Br  Br11  1  0.250  0.141  0.914  1.0
[/CIF]
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