The material described by CsPdBr3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. Cs(1) is bonded to four equivalent Br(1), four equivalent Br(2), and four equivalent Br(3) atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent Cs(1)Br12 cuboctahedra, faces with six equivalent Cs(1)Br12 cuboctahedra, and faces with eight equivalent Pd(1)Br6 octahedra. Pd(1) is bonded to two equivalent Br(1), two equivalent Br(2), and two equivalent Br(3) atoms to form PdBr6 octahedra that share corners with six equivalent Pd(1)Br6 octahedra and faces with eight equivalent Cs(1)Br12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded to four equivalent Cs(1) and two equivalent Pd(1) atoms to form a mixture of distorted face, corner, and edge-sharing BrCs4Pd2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second Br site, Br(2) is bonded to four equivalent Cs(1) and two equivalent Pd(1) atoms to form a mixture of distorted face, corner, and edge-sharing BrCs4Pd2 octahedra. The corner-sharing octahedral tilt angles range from 1-61°. In the third Br site, Br(3) is bonded to four equivalent Cs(1) and two equivalent Pd(1) atoms to form a mixture of distorted face, corner, and edge-sharing BrCs4Pd2 octahedra. The corner-sharing octahedral tilt angles range from 1-61°. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsPdBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.333
_cell_length_b   5.333
_cell_length_c   5.332
_cell_angle_alpha   90.021
_cell_angle_beta   89.991
_cell_angle_gamma   90.016
_symmetry_Int_Tables_number   1
_cell_volume   151.640
_cell_formula_units_Z   1
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  0.999  0.008  0.999  1.0
  Pd  Pd1  1  0.501  0.515  0.505  1.0
  Br  Br2  1  0.001  0.512  0.503  1.0
  Br  Br3  1  0.498  0.015  0.499  1.0
  Br  Br4  1  0.501  0.510  0.004  1.0
[/CIF]
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The material described by CsPdBr3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. Cs(1) is bonded to four equivalent Br(1), four equivalent Br(2), and four equivalent Br(3) atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent Cs(1)Br12 cuboctahedra, faces with six equivalent Cs(1)Br12 cuboctahedra, and faces with eight equivalent Pd(1)Br6 octahedra. Pd(1) is bonded to two equivalent Br(1), two equivalent Br(2), and two equivalent Br(3) atoms to form PdBr6 octahedra that share corners with six equivalent Pd(1)Br6 octahedra and faces with eight equivalent Cs(1)Br12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded to four equivalent Cs(1) and two equivalent Pd(1) atoms to form a mixture of distorted face, corner, and edge-sharing BrCs4Pd2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second Br site, Br(2) is bonded to four equivalent Cs(1) and two equivalent Pd(1) atoms to form a mixture of distorted face, corner, and edge-sharing BrCs4Pd2 octahedra. The corner-sharing octahedral tilt angles range from 1-61°. In the third Br site, Br(3) is bonded to four equivalent Cs(1) and two equivalent Pd(1) atoms to form a mixture of distorted face, corner, and edge-sharing BrCs4Pd2 octahedra. The corner-sharing octahedral tilt angles range from 1-61°. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsPdBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.333
_cell_length_b   5.333
_cell_length_c   5.332
_cell_angle_alpha   90.021
_cell_angle_beta   89.991
_cell_angle_gamma   90.016
_symmetry_Int_Tables_number   1
_cell_volume   151.640
_cell_formula_units_Z   1
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  0.999  0.008  0.999  1.0
  Pd  Pd1  1  0.501  0.515  0.505  1.0
  Br  Br2  1  0.001  0.512  0.503  1.0
  Br  Br3  1  0.498  0.015  0.499  1.0
  Br  Br4  1  0.501  0.510  0.004  1.0
[/CIF]
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