The compound described by CsHgBrCl2 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. Cs(1) is bonded to four equivalent Br(1) and eight equivalent Cl(1) atoms to form CsBr4Cl8 cuboctahedra that share corners with twelve equivalent Cs(1)Br4Cl8 cuboctahedra, faces with six equivalent Cs(1)Br4Cl8 cuboctahedra, and faces with eight equivalent Hg(1)Br2Cl4 octahedra. Hg(1) is bonded to two equivalent Br(1) and four equivalent Cl(1) atoms to form HgBr2Cl4 octahedra that share corners with six equivalent Hg(1)Br2Cl4 octahedra and faces with eight equivalent Cs(1)Br4Cl8 cuboctahedra. The corner-sharing octahedra are not tilted. Br(1) is bonded to four equivalent Cs(1) and two equivalent Hg(1) atoms to form BrCs4Hg2 octahedra that share corners with six equivalent Br(1)Cs4Hg2 octahedra, corners with sixteen equivalent Cl(1)Cs4Hg2 octahedra, edges with four equivalent Br(1)Cs4Hg2 octahedra, and faces with eight equivalent Cl(1)Cs4Hg2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. Cl(1) is bonded to four equivalent Cs(1) and two equivalent Hg(1) atoms to form distorted ClCs4Hg2 octahedra that share corners with eight equivalent Br(1)Cs4Hg2 octahedra, corners with fourteen equivalent Cl(1)Cs4Hg2 octahedra, edges with four equivalent Cl(1)Cs4Hg2 octahedra, faces with four equivalent Br(1)Cs4Hg2 octahedra, and faces with four equivalent Cl(1)Cs4Hg2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsHgBrCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.443
_cell_length_b   5.443
_cell_length_c   5.613
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   166.250
_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  0.000  0.000  0.000  1.0
  Hg  Hg1  1  0.500  0.500  0.500  1.0
  Br  Br2  1  0.500  0.500  0.000  1.0
  Cl  Cl3  1  0.500  0.000  0.500  1.0
  Cl  Cl4  1  0.000  0.500  0.500  1.0
[/CIF]
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The compound described by CsHgBrCl2 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. Cs(1) is bonded to four equivalent Br(1) and eight equivalent Cl(1) atoms to form CsBr4Cl8 cuboctahedra that share corners with twelve equivalent Cs(1)Br4Cl8 cuboctahedra, faces with six equivalent Cs(1)Br4Cl8 cuboctahedra, and faces with eight equivalent Hg(1)Br2Cl4 octahedra. Hg(1) is bonded to two equivalent Br(1) and four equivalent Cl(1) atoms to form HgBr2Cl4 octahedra that share corners with six equivalent Hg(1)Br2Cl4 octahedra and faces with eight equivalent Cs(1)Br4Cl8 cuboctahedra. The corner-sharing octahedra are not tilted. Br(1) is bonded to four equivalent Cs(1) and two equivalent Hg(1) atoms to form BrCs4Hg2 octahedra that share corners with six equivalent Br(1)Cs4Hg2 octahedra, corners with sixteen equivalent Cl(1)Cs4Hg2 octahedra, edges with four equivalent Br(1)Cs4Hg2 octahedra, and faces with eight equivalent Cl(1)Cs4Hg2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. Cl(1) is bonded to four equivalent Cs(1) and two equivalent Hg(1) atoms to form distorted ClCs4Hg2 octahedra that share corners with eight equivalent Br(1)Cs4Hg2 octahedra, corners with fourteen equivalent Cl(1)Cs4Hg2 octahedra, edges with four equivalent Cl(1)Cs4Hg2 octahedra, faces with four equivalent Br(1)Cs4Hg2 octahedra, and faces with four equivalent Cl(1)Cs4Hg2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsHgBrCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.443
_cell_length_b   5.443
_cell_length_c   5.613
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   166.250
_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  0.000  0.000  0.000  1.0
  Hg  Hg1  1  0.500  0.500  0.500  1.0
  Br  Br2  1  0.500  0.500  0.000  1.0
  Cl  Cl3  1  0.500  0.000  0.500  1.0
  Cl  Cl4  1  0.000  0.500  0.500  1.0
[/CIF]
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