The compound described by (Ba2Hg4O4Cl3)2Cl2 crystallizes in the tetragonal P4/mbm space group. The structure consists of two hydrochloric acid atoms inside a Ba2Hg4O4Cl3 framework. In the Ba2Hg4O4Cl3 framework, Ba(1) is bonded in a 9-coordinate geometry to four equivalent O(1), two equivalent Cl(1), and three equivalent Cl(2) atoms. Hg(1) is bonded in a linear geometry to two equivalent O(1) and two equivalent Cl(2) atoms. O(1) is bonded to two equivalent Ba(1) and two equivalent Hg(1) atoms to form a mixture of corner and edge-sharing OBa2Hg2 tetrahedra. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a square co-planar geometry to four equivalent Ba(1) atoms. In the second Cl site, Cl(2) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and four equivalent Hg(1) atoms. is represented by the CIF file [CIF]
data_BaHg2(ClO)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.134
_cell_length_b   12.134
_cell_length_c   4.375
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   644.156
_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
  Ba  Ba0  1  0.636  0.136  0.000  1.0
  Ba  Ba1  1  0.364  0.864  0.000  1.0
  Ba  Ba2  1  0.136  0.364  0.000  1.0
  Ba  Ba3  1  0.864  0.636  0.000  1.0
  Hg  Hg4  1  0.673  0.422  0.500  1.0
  Hg  Hg5  1  0.327  0.578  0.500  1.0
  Hg  Hg6  1  0.173  0.078  0.500  1.0
  Hg  Hg7  1  0.578  0.673  0.500  1.0
  Hg  Hg8  1  0.827  0.922  0.500  1.0
  Hg  Hg9  1  0.078  0.827  0.500  1.0
  Hg  Hg10  1  0.922  0.173  0.500  1.0
  Hg  Hg11  1  0.422  0.327  0.500  1.0
  Cl  Cl12  1  0.500  0.000  0.500  1.0
  Cl  Cl13  1  0.327  0.173  0.000  1.0
  Cl  Cl14  1  0.673  0.827  0.000  1.0
  Cl  Cl15  1  0.827  0.327  0.000  1.0
  Cl  Cl16  1  0.000  0.000  0.000  1.0
  Cl  Cl17  1  0.500  0.500  0.000  1.0
  Cl  Cl18  1  0.173  0.673  0.000  1.0
  Cl  Cl19  1  0.000  0.500  0.500  1.0
  O  O20  1  0.586  0.271  0.500  1.0
  O  O21  1  0.414  0.729  0.500  1.0
  O  O22  1  0.271  0.414  0.500  1.0
  O  O23  1  0.914  0.771  0.500  1.0
  O  O24  1  0.229  0.914  0.500  1.0
  O  O25  1  0.086  0.229  0.500  1.0
  O  O26  1  0.771  0.086  0.500  1.0
  O  O27  1  0.729  0.586  0.500  1.0
[/CIF]
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The compound described by (Ba2Hg4O4Cl3)2Cl2 crystallizes in the tetragonal P4/mbm space group. The structure consists of two hydrochloric acid atoms inside a Ba2Hg4O4Cl3 framework. In the Ba2Hg4O4Cl3 framework, Ba(1) is bonded in a 9-coordinate geometry to four equivalent O(1), two equivalent Cl(1), and three equivalent Cl(2) atoms. Hg(1) is bonded in a linear geometry to two equivalent O(1) and two equivalent Cl(2) atoms. O(1) is bonded to two equivalent Ba(1) and two equivalent Hg(1) atoms to form a mixture of corner and edge-sharing OBa2Hg2 tetrahedra. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a square co-planar geometry to four equivalent Ba(1) atoms. In the second Cl site, Cl(2) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and four equivalent Hg(1) atoms. is represented by the CIF file [CIF]
data_BaHg2(ClO)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.134
_cell_length_b   12.134
_cell_length_c   4.375
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   644.156
_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
  Ba  Ba0  1  0.636  0.136  0.000  1.0
  Ba  Ba1  1  0.364  0.864  0.000  1.0
  Ba  Ba2  1  0.136  0.364  0.000  1.0
  Ba  Ba3  1  0.864  0.636  0.000  1.0
  Hg  Hg4  1  0.673  0.422  0.500  1.0
  Hg  Hg5  1  0.327  0.578  0.500  1.0
  Hg  Hg6  1  0.173  0.078  0.500  1.0
  Hg  Hg7  1  0.578  0.673  0.500  1.0
  Hg  Hg8  1  0.827  0.922  0.500  1.0
  Hg  Hg9  1  0.078  0.827  0.500  1.0
  Hg  Hg10  1  0.922  0.173  0.500  1.0
  Hg  Hg11  1  0.422  0.327  0.500  1.0
  Cl  Cl12  1  0.500  0.000  0.500  1.0
  Cl  Cl13  1  0.327  0.173  0.000  1.0
  Cl  Cl14  1  0.673  0.827  0.000  1.0
  Cl  Cl15  1  0.827  0.327  0.000  1.0
  Cl  Cl16  1  0.000  0.000  0.000  1.0
  Cl  Cl17  1  0.500  0.500  0.000  1.0
  Cl  Cl18  1  0.173  0.673  0.000  1.0
  Cl  Cl19  1  0.000  0.500  0.500  1.0
  O  O20  1  0.586  0.271  0.500  1.0
  O  O21  1  0.414  0.729  0.500  1.0
  O  O22  1  0.271  0.414  0.500  1.0
  O  O23  1  0.914  0.771  0.500  1.0
  O  O24  1  0.229  0.914  0.500  1.0
  O  O25  1  0.086  0.229  0.500  1.0
  O  O26  1  0.771  0.086  0.500  1.0
  O  O27  1  0.729  0.586  0.500  1.0
[/CIF]
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