The crystal structure described by KHgH2OCl3 crystallizes in the orthorhombic Pnma space group. K(1) is bonded in a 9-coordinate geometry to two equivalent O(1), one Cl(1), two equivalent Cl(3), and four equivalent Cl(2) atoms. Hg(1) is bonded to one Cl(2), two equivalent Cl(3), and three equivalent Cl(1) atoms to form distorted edge-sharing HgCl6 octahedra. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(1) atom. O(1) is bonded in a distorted water-like geometry to two equivalent K(1), one H(1), and one H(2) atom. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted rectangular see-saw-like geometry to one K(1) and three equivalent Hg(1) atoms. In the second Cl site, Cl(2) is bonded in a 5-coordinate geometry to four equivalent K(1) and one Hg(1) atom. In the third Cl site, Cl(3) is bonded to two equivalent K(1) and two equivalent Hg(1) atoms to form corner-sharing ClK2Hg2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_KHgH2Cl3O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.290
_cell_length_b   8.757
_cell_length_c   18.229
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   684.791
_cell_formula_units_Z   4
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
  K  K0  1  0.250  0.902  0.191  1.0
  K  K1  1  0.750  0.098  0.809  1.0
  K  K2  1  0.750  0.598  0.691  1.0
  K  K3  1  0.250  0.402  0.309  1.0
  Hg  Hg4  1  0.250  0.546  0.905  1.0
  Hg  Hg5  1  0.750  0.454  0.095  1.0
  Hg  Hg6  1  0.750  0.954  0.405  1.0
  Hg  Hg7  1  0.250  0.046  0.595  1.0
  H  H8  1  0.250  0.602  0.544  1.0
  H  H9  1  0.750  0.398  0.456  1.0
  H  H10  1  0.750  0.898  0.044  1.0
  H  H11  1  0.250  0.102  0.956  1.0
  H  H12  1  0.250  0.933  0.929  1.0
  H  H13  1  0.750  0.067  0.071  1.0
  H  H14  1  0.750  0.567  0.429  1.0
  H  H15  1  0.250  0.433  0.571  1.0
  Cl  Cl16  1  0.250  0.660  0.034  1.0
  Cl  Cl17  1  0.750  0.340  0.966  1.0
  Cl  Cl18  1  0.750  0.840  0.534  1.0
  Cl  Cl19  1  0.250  0.160  0.466  1.0
  Cl  Cl20  1  0.250  0.892  0.710  1.0
  Cl  Cl21  1  0.750  0.108  0.290  1.0
  Cl  Cl22  1  0.750  0.608  0.210  1.0
  Cl  Cl23  1  0.250  0.392  0.790  1.0
  Cl  Cl24  1  0.250  0.771  0.368  1.0
  Cl  Cl25  1  0.750  0.229  0.632  1.0
  Cl  Cl26  1  0.750  0.729  0.868  1.0
  Cl  Cl27  1  0.250  0.271  0.132  1.0
  O  O28  1  0.250  0.538  0.588  1.0
  O  O29  1  0.750  0.462  0.412  1.0
  O  O30  1  0.750  0.962  0.088  1.0
  O  O31  1  0.250  0.038  0.912  1.0
[/CIF]
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The crystal structure described by KHgH2OCl3 crystallizes in the orthorhombic Pnma space group. K(1) is bonded in a 9-coordinate geometry to two equivalent O(1), one Cl(1), two equivalent Cl(3), and four equivalent Cl(2) atoms. Hg(1) is bonded to one Cl(2), two equivalent Cl(3), and three equivalent Cl(1) atoms to form distorted edge-sharing HgCl6 octahedra. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(1) atom. O(1) is bonded in a distorted water-like geometry to two equivalent K(1), one H(1), and one H(2) atom. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted rectangular see-saw-like geometry to one K(1) and three equivalent Hg(1) atoms. In the second Cl site, Cl(2) is bonded in a 5-coordinate geometry to four equivalent K(1) and one Hg(1) atom. In the third Cl site, Cl(3) is bonded to two equivalent K(1) and two equivalent Hg(1) atoms to form corner-sharing ClK2Hg2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_KHgH2Cl3O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.290
_cell_length_b   8.757
_cell_length_c   18.229
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   684.791
_cell_formula_units_Z   4
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
  K  K0  1  0.250  0.902  0.191  1.0
  K  K1  1  0.750  0.098  0.809  1.0
  K  K2  1  0.750  0.598  0.691  1.0
  K  K3  1  0.250  0.402  0.309  1.0
  Hg  Hg4  1  0.250  0.546  0.905  1.0
  Hg  Hg5  1  0.750  0.454  0.095  1.0
  Hg  Hg6  1  0.750  0.954  0.405  1.0
  Hg  Hg7  1  0.250  0.046  0.595  1.0
  H  H8  1  0.250  0.602  0.544  1.0
  H  H9  1  0.750  0.398  0.456  1.0
  H  H10  1  0.750  0.898  0.044  1.0
  H  H11  1  0.250  0.102  0.956  1.0
  H  H12  1  0.250  0.933  0.929  1.0
  H  H13  1  0.750  0.067  0.071  1.0
  H  H14  1  0.750  0.567  0.429  1.0
  H  H15  1  0.250  0.433  0.571  1.0
  Cl  Cl16  1  0.250  0.660  0.034  1.0
  Cl  Cl17  1  0.750  0.340  0.966  1.0
  Cl  Cl18  1  0.750  0.840  0.534  1.0
  Cl  Cl19  1  0.250  0.160  0.466  1.0
  Cl  Cl20  1  0.250  0.892  0.710  1.0
  Cl  Cl21  1  0.750  0.108  0.290  1.0
  Cl  Cl22  1  0.750  0.608  0.210  1.0
  Cl  Cl23  1  0.250  0.392  0.790  1.0
  Cl  Cl24  1  0.250  0.771  0.368  1.0
  Cl  Cl25  1  0.750  0.229  0.632  1.0
  Cl  Cl26  1  0.750  0.729  0.868  1.0
  Cl  Cl27  1  0.250  0.271  0.132  1.0
  O  O28  1  0.250  0.538  0.588  1.0
  O  O29  1  0.750  0.462  0.412  1.0
  O  O30  1  0.750  0.962  0.088  1.0
  O  O31  1  0.250  0.038  0.912  1.0
[/CIF]
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