The crystal structure described by Cs2HgAlBr6 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 Hg(1)Br6 octahedra, and faces with four equivalent Al(1)Br6 octahedra. Hg(1) is bonded to six equivalent Br(1) atoms to form HgBr6 octahedra that share corners with six equivalent Al(1)Br6 octahedra and faces with eight equivalent Cs(1)Br12 cuboctahedra. The corner-sharing octahedra are not tilted. Al(1) is bonded to six equivalent Br(1) atoms to form AlBr6 octahedra that share corners with six equivalent Hg(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 Hg(1), and one Al(1) atom to form a mixture of distorted corner, edge, and face-sharing BrCs4AlHg octahedra. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs2AlHgBr6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.918
_cell_length_b   7.918
_cell_length_c   7.918
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   350.989
_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
  Al  Al2  1  0.000  0.000  0.000  1.0
  Hg  Hg3  1  0.500  0.500  0.500  1.0
  Br  Br4  1  0.772  0.228  0.228  1.0
  Br  Br5  1  0.228  0.228  0.772  1.0
  Br  Br6  1  0.228  0.772  0.772  1.0
  Br  Br7  1  0.228  0.772  0.228  1.0
  Br  Br8  1  0.772  0.228  0.772  1.0
  Br  Br9  1  0.772  0.772  0.228  1.0
[/CIF]
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The crystal structure described by Cs2HgAlBr6 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 Hg(1)Br6 octahedra, and faces with four equivalent Al(1)Br6 octahedra. Hg(1) is bonded to six equivalent Br(1) atoms to form HgBr6 octahedra that share corners with six equivalent Al(1)Br6 octahedra and faces with eight equivalent Cs(1)Br12 cuboctahedra. The corner-sharing octahedra are not tilted. Al(1) is bonded to six equivalent Br(1) atoms to form AlBr6 octahedra that share corners with six equivalent Hg(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 Hg(1), and one Al(1) atom to form a mixture of distorted corner, edge, and face-sharing BrCs4AlHg octahedra. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs2AlHgBr6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.918
_cell_length_b   7.918
_cell_length_c   7.918
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   350.989
_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
  Al  Al2  1  0.000  0.000  0.000  1.0
  Hg  Hg3  1  0.500  0.500  0.500  1.0
  Br  Br4  1  0.772  0.228  0.228  1.0
  Br  Br5  1  0.228  0.228  0.772  1.0
  Br  Br6  1  0.228  0.772  0.772  1.0
  Br  Br7  1  0.228  0.772  0.228  1.0
  Br  Br8  1  0.772  0.228  0.772  1.0
  Br  Br9  1  0.772  0.772  0.228  1.0
[/CIF]
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