The compound described by RbPbBr3 crystallizes in the monoclinic P2_1 space group. Rb(1) is bonded in a 8-coordinate geometry to two equivalent Br(3), three equivalent Br(1), and three equivalent Br(2) atoms. Pb(1) is bonded to two equivalent Br(1), two equivalent Br(2), and two equivalent Br(3) atoms to form a mixture of edge and corner-sharing PbBr6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded to three equivalent Rb(1) and two equivalent Pb(1) atoms to form distorted BrRb3Pb2 trigonal bipyramids that share corners with four equivalent Br(3)Rb2Pb2 tetrahedra, corners with four equivalent Br(1)Rb3Pb2 trigonal bipyramids, corners with five equivalent Br(2)Rb3Pb2 trigonal bipyramids, edges with three equivalent Br(3)Rb2Pb2 tetrahedra, edges with two equivalent Br(1)Rb3Pb2 trigonal bipyramids, and edges with four equivalent Br(2)Rb3Pb2 trigonal bipyramids. In the second Br site, Br(2) is bonded to three equivalent Rb(1) and two equivalent Pb(1) atoms to form distorted BrRb3Pb2 trigonal bipyramids that share corners with four equivalent Br(3)Rb2Pb2 tetrahedra, corners with four equivalent Br(2)Rb3Pb2 trigonal bipyramids, corners with five equivalent Br(1)Rb3Pb2 trigonal bipyramids, edges with three equivalent Br(3)Rb2Pb2 tetrahedra, edges with two equivalent Br(2)Rb3Pb2 trigonal bipyramids, and edges with four equivalent Br(1)Rb3Pb2 trigonal bipyramids. In the third Br site, Br(3) is bonded to two equivalent Rb(1) and two equivalent Pb(1) atoms to form distorted BrRb2Pb2 tetrahedra that share corners with four equivalent Br(3)Rb2Pb2 tetrahedra, corners with four equivalent Br(1)Rb3Pb2 trigonal bipyramids, corners with four equivalent Br(2)Rb3Pb2 trigonal bipyramids, edges with three equivalent Br(1)Rb3Pb2 trigonal bipyramids, and edges with three equivalent Br(2)Rb3Pb2 trigonal bipyramids. is represented by the CIF card [CIF]
data_RbPbBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.458
_cell_length_b   7.677
_cell_length_c   11.228
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   106.846
_symmetry_Int_Tables_number   1
_cell_volume   367.804
_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  0.250  0.500  0.010  1.0
  Rb  Rb1  1  0.750  0.500  0.510  1.0
  Pb  Pb2  1  0.001  0.000  0.760  1.0
  Pb  Pb3  1  0.999  1.000  0.260  1.0
  Br  Br4  1  0.364  0.726  0.706  1.0
  Br  Br5  1  0.636  0.274  0.206  1.0
  Br  Br6  1  0.362  0.725  0.313  1.0
  Br  Br7  1  0.638  0.275  0.813  1.0
  Br  Br8  1  0.925  0.854  0.010  1.0
  Br  Br9  1  0.075  0.146  0.510  1.0
[/CIF]
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The compound described by RbPbBr3 crystallizes in the monoclinic P2_1 space group. Rb(1) is bonded in a 8-coordinate geometry to two equivalent Br(3), three equivalent Br(1), and three equivalent Br(2) atoms. Pb(1) is bonded to two equivalent Br(1), two equivalent Br(2), and two equivalent Br(3) atoms to form a mixture of edge and corner-sharing PbBr6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded to three equivalent Rb(1) and two equivalent Pb(1) atoms to form distorted BrRb3Pb2 trigonal bipyramids that share corners with four equivalent Br(3)Rb2Pb2 tetrahedra, corners with four equivalent Br(1)Rb3Pb2 trigonal bipyramids, corners with five equivalent Br(2)Rb3Pb2 trigonal bipyramids, edges with three equivalent Br(3)Rb2Pb2 tetrahedra, edges with two equivalent Br(1)Rb3Pb2 trigonal bipyramids, and edges with four equivalent Br(2)Rb3Pb2 trigonal bipyramids. In the second Br site, Br(2) is bonded to three equivalent Rb(1) and two equivalent Pb(1) atoms to form distorted BrRb3Pb2 trigonal bipyramids that share corners with four equivalent Br(3)Rb2Pb2 tetrahedra, corners with four equivalent Br(2)Rb3Pb2 trigonal bipyramids, corners with five equivalent Br(1)Rb3Pb2 trigonal bipyramids, edges with three equivalent Br(3)Rb2Pb2 tetrahedra, edges with two equivalent Br(2)Rb3Pb2 trigonal bipyramids, and edges with four equivalent Br(1)Rb3Pb2 trigonal bipyramids. In the third Br site, Br(3) is bonded to two equivalent Rb(1) and two equivalent Pb(1) atoms to form distorted BrRb2Pb2 tetrahedra that share corners with four equivalent Br(3)Rb2Pb2 tetrahedra, corners with four equivalent Br(1)Rb3Pb2 trigonal bipyramids, corners with four equivalent Br(2)Rb3Pb2 trigonal bipyramids, edges with three equivalent Br(1)Rb3Pb2 trigonal bipyramids, and edges with three equivalent Br(2)Rb3Pb2 trigonal bipyramids. is represented by the CIF card [CIF]
data_RbPbBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.458
_cell_length_b   7.677
_cell_length_c   11.228
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   106.846
_symmetry_Int_Tables_number   1
_cell_volume   367.804
_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  0.250  0.500  0.010  1.0
  Rb  Rb1  1  0.750  0.500  0.510  1.0
  Pb  Pb2  1  0.001  0.000  0.760  1.0
  Pb  Pb3  1  0.999  1.000  0.260  1.0
  Br  Br4  1  0.364  0.726  0.706  1.0
  Br  Br5  1  0.636  0.274  0.206  1.0
  Br  Br6  1  0.362  0.725  0.313  1.0
  Br  Br7  1  0.638  0.275  0.813  1.0
  Br  Br8  1  0.925  0.854  0.010  1.0
  Br  Br9  1  0.075  0.146  0.510  1.0
[/CIF]
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