The structure described by K2PbOBr4 crystallizes in the orthorhombic P2_12_12 space group. K(1) is bonded in a 7-coordinate geometry to one O(1), two equivalent Br(2), and four equivalent Br(1) atoms. Pb(1) is bonded to two equivalent Br(1) and four equivalent Br(2) atoms to form edge-sharing PbBr6 octahedra. O(1) is bonded in a bent 120 degrees geometry to two equivalent K(1) and two equivalent Br(2) atoms. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded to four equivalent K(1) and one Pb(1) atom to form a mixture of corner and edge-sharing BrK4Pb trigonal bipyramids. In the second Br site, Br(2) is bonded in a 5-coordinate geometry to two equivalent K(1), two equivalent Pb(1), and one O(1) atom. is represented by the CIF file [CIF]
data_K2PbBr4O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.505
_cell_length_b   8.332
_cell_length_c   14.126
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   530.267
_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
  K  K0  1  0.493  0.916  0.672  1.0
  K  K1  1  0.493  0.084  0.328  1.0
  K  K2  1  0.507  0.416  0.828  1.0
  K  K3  1  0.507  0.584  0.172  1.0
  Pb  Pb4  1  0.987  0.500  0.500  1.0
  Pb  Pb5  1  0.013  0.000  0.000  1.0
  Br  Br6  1  1.000  0.622  0.700  1.0
  Br  Br7  1  1.000  0.378  0.300  1.0
  Br  Br8  1  0.000  0.122  0.800  1.0
  Br  Br9  1  0.000  0.878  0.200  1.0
  Br  Br10  1  0.481  0.258  0.545  1.0
  Br  Br11  1  0.481  0.742  0.455  1.0
  Br  Br12  1  0.519  0.758  0.955  1.0
  Br  Br13  1  0.519  0.242  0.045  1.0
  O  O14  1  0.834  0.500  0.000  1.0
  O  O15  1  0.166  0.000  0.500  1.0
[/CIF]
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The structure described by K2PbOBr4 crystallizes in the orthorhombic P2_12_12 space group. K(1) is bonded in a 7-coordinate geometry to one O(1), two equivalent Br(2), and four equivalent Br(1) atoms. Pb(1) is bonded to two equivalent Br(1) and four equivalent Br(2) atoms to form edge-sharing PbBr6 octahedra. O(1) is bonded in a bent 120 degrees geometry to two equivalent K(1) and two equivalent Br(2) atoms. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded to four equivalent K(1) and one Pb(1) atom to form a mixture of corner and edge-sharing BrK4Pb trigonal bipyramids. In the second Br site, Br(2) is bonded in a 5-coordinate geometry to two equivalent K(1), two equivalent Pb(1), and one O(1) atom. is represented by the CIF file [CIF]
data_K2PbBr4O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.505
_cell_length_b   8.332
_cell_length_c   14.126
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   530.267
_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
  K  K0  1  0.493  0.916  0.672  1.0
  K  K1  1  0.493  0.084  0.328  1.0
  K  K2  1  0.507  0.416  0.828  1.0
  K  K3  1  0.507  0.584  0.172  1.0
  Pb  Pb4  1  0.987  0.500  0.500  1.0
  Pb  Pb5  1  0.013  0.000  0.000  1.0
  Br  Br6  1  1.000  0.622  0.700  1.0
  Br  Br7  1  1.000  0.378  0.300  1.0
  Br  Br8  1  0.000  0.122  0.800  1.0
  Br  Br9  1  0.000  0.878  0.200  1.0
  Br  Br10  1  0.481  0.258  0.545  1.0
  Br  Br11  1  0.481  0.742  0.455  1.0
  Br  Br12  1  0.519  0.758  0.955  1.0
  Br  Br13  1  0.519  0.242  0.045  1.0
  O  O14  1  0.834  0.500  0.000  1.0
  O  O15  1  0.166  0.000  0.500  1.0
[/CIF]
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