The material structure described by CsHgCl3 crystallizes in the tetragonal P-42_1m space group. Cs(1) is bonded in a 8-coordinate geometry to four equivalent Cl(1) and four equivalent Cl(2) atoms. Hg(1) is bonded to one Cl(1) and four equivalent Cl(2) atoms to form distorted corner-sharing HgCl5 trigonal bipyramids. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to four equivalent Cs(1) and one Hg(1) atom to form a mixture of corner and edge-sharing ClCs4Hg square pyramids. In the second Cl site, Cl(2) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and two equivalent Hg(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsHgCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.430
_cell_length_b   6.430
_cell_length_c   8.835
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   365.328
_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
  Cs  Cs0  1  0.000  0.000  0.000  1.0
  Cs  Cs1  1  0.500  0.500  0.000  1.0
  Hg  Hg2  1  0.000  0.500  0.380  1.0
  Hg  Hg3  1  0.500  0.000  0.620  1.0
  Cl  Cl4  1  0.000  0.500  0.060  1.0
  Cl  Cl5  1  0.263  0.763  0.375  1.0
  Cl  Cl6  1  0.237  0.263  0.625  1.0
  Cl  Cl7  1  0.763  0.737  0.625  1.0
  Cl  Cl8  1  0.737  0.237  0.375  1.0
  Cl  Cl9  1  0.500  0.000  0.940  1.0
[/CIF]
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The material structure described by CsHgCl3 crystallizes in the tetragonal P-42_1m space group. Cs(1) is bonded in a 8-coordinate geometry to four equivalent Cl(1) and four equivalent Cl(2) atoms. Hg(1) is bonded to one Cl(1) and four equivalent Cl(2) atoms to form distorted corner-sharing HgCl5 trigonal bipyramids. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to four equivalent Cs(1) and one Hg(1) atom to form a mixture of corner and edge-sharing ClCs4Hg square pyramids. In the second Cl site, Cl(2) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and two equivalent Hg(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsHgCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.430
_cell_length_b   6.430
_cell_length_c   8.835
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   365.328
_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
  Cs  Cs0  1  0.000  0.000  0.000  1.0
  Cs  Cs1  1  0.500  0.500  0.000  1.0
  Hg  Hg2  1  0.000  0.500  0.380  1.0
  Hg  Hg3  1  0.500  0.000  0.620  1.0
  Cl  Cl4  1  0.000  0.500  0.060  1.0
  Cl  Cl5  1  0.263  0.763  0.375  1.0
  Cl  Cl6  1  0.237  0.263  0.625  1.0
  Cl  Cl7  1  0.763  0.737  0.625  1.0
  Cl  Cl8  1  0.737  0.237  0.375  1.0
  Cl  Cl9  1  0.500  0.000  0.940  1.0
[/CIF]
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