The compound described by Cs2LiBiBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Cs(1) is bonded to twelve equivalent Br(1) atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent Cs(1)Br12 cuboctahedra, faces with six equivalent Cs(1)Br12 cuboctahedra, faces with four equivalent Li(1)Br6 octahedra, and faces with four equivalent Bi(1)Br6 octahedra. Li(1) is bonded to six equivalent Br(1) atoms to form LiBr6 octahedra that share corners with six equivalent Bi(1)Br6 octahedra and faces with eight equivalent Cs(1)Br12 cuboctahedra. The corner-sharing octahedra are not tilted. Bi(1) is bonded to six equivalent Br(1) atoms to form BiBr6 octahedra that share corners with six equivalent Li(1)Br6 octahedra and faces with eight equivalent Cs(1)Br12 cuboctahedra. The corner-sharing octahedra are not tilted. Br(1) is bonded to four equivalent Cs(1), one Li(1), and one Bi(1) atom to form a mixture of distorted edge, face, and corner-sharing BrCs4LiBi octahedra. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the CIF card [CIF]
data_Cs2LiBiBr6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.023
_cell_length_b   8.023
_cell_length_c   8.023
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   365.116
_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  0.750  0.750  0.750  1.0
  Cs  Cs1  1  0.250  0.250  0.250  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Bi  Bi3  1  0.000  0.000  0.000  1.0
  Br  Br4  1  0.746  0.254  0.254  1.0
  Br  Br5  1  0.254  0.254  0.746  1.0
  Br  Br6  1  0.254  0.746  0.746  1.0
  Br  Br7  1  0.254  0.746  0.254  1.0
  Br  Br8  1  0.746  0.254  0.746  1.0
  Br  Br9  1  0.746  0.746  0.254  1.0
[/CIF]
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The compound described by Cs2LiBiBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Cs(1) is bonded to twelve equivalent Br(1) atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent Cs(1)Br12 cuboctahedra, faces with six equivalent Cs(1)Br12 cuboctahedra, faces with four equivalent Li(1)Br6 octahedra, and faces with four equivalent Bi(1)Br6 octahedra. Li(1) is bonded to six equivalent Br(1) atoms to form LiBr6 octahedra that share corners with six equivalent Bi(1)Br6 octahedra and faces with eight equivalent Cs(1)Br12 cuboctahedra. The corner-sharing octahedra are not tilted. Bi(1) is bonded to six equivalent Br(1) atoms to form BiBr6 octahedra that share corners with six equivalent Li(1)Br6 octahedra and faces with eight equivalent Cs(1)Br12 cuboctahedra. The corner-sharing octahedra are not tilted. Br(1) is bonded to four equivalent Cs(1), one Li(1), and one Bi(1) atom to form a mixture of distorted edge, face, and corner-sharing BrCs4LiBi octahedra. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the CIF card [CIF]
data_Cs2LiBiBr6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.023
_cell_length_b   8.023
_cell_length_c   8.023
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   365.116
_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  0.750  0.750  0.750  1.0
  Cs  Cs1  1  0.250  0.250  0.250  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Bi  Bi3  1  0.000  0.000  0.000  1.0
  Br  Br4  1  0.746  0.254  0.254  1.0
  Br  Br5  1  0.254  0.254  0.746  1.0
  Br  Br6  1  0.254  0.746  0.746  1.0
  Br  Br7  1  0.254  0.746  0.254  1.0
  Br  Br8  1  0.746  0.254  0.746  1.0
  Br  Br9  1  0.746  0.746  0.254  1.0
[/CIF]
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