The compound described by Cs2Hg3H2OI8 crystallizes in the monoclinic Cm space group. Cs(1) is bonded in a 9-coordinate geometry to one O(1), one I(1), one I(4), one I(5), two equivalent I(2), and three equivalent I(3) atoms. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded to one I(3), one I(4), and two equivalent I(2) atoms to form corner-sharing HgI4 tetrahedra. In the second Hg site, Hg(2) is bonded to one I(1), one I(5), and two equivalent I(4) atoms to form corner-sharing HgI4 tetrahedra. 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 water-like geometry to two equivalent Cs(1), one H(1), and one H(2) atom. There are five inequivalent I sites. In the first I site, I(1) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Hg(2) atom. In the second I site, I(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cs(1) and two equivalent Hg(1) atoms. In the third I site, I(3) is bonded to three equivalent Cs(1) and one Hg(1) atom to form a mixture of distorted edge and corner-sharing ICs3Hg trigonal pyramids. In the fourth I site, I(4) is bonded in a 3-coordinate geometry to one Cs(1), one Hg(1), and one Hg(2) atom. In the fifth I site, I(5) is bonded in a 3-coordinate geometry to two equivalent Cs(1) and one Hg(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs2Hg3H2I8O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.800
_cell_length_b   8.092
_cell_length_c   11.992
_cell_angle_alpha   84.202
_cell_angle_beta   71.022
_cell_angle_gamma   71.901
_symmetry_Int_Tables_number   1
_cell_volume   680.286
_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  0.303  0.711  0.249  1.0
  Cs  Cs1  1  0.551  0.711  0.751  1.0
  Hg  Hg2  1  0.875  0.342  0.389  1.0
  Hg  Hg3  1  0.264  0.342  0.611  1.0
  Hg  Hg4  1  0.180  0.268  0.000  1.0
  H  H5  1  0.728  0.492  0.000  1.0
  H  H6  1  0.588  0.394  0.000  1.0
  I  I7  1  0.065  0.625  0.000  1.0
  I  I8  1  0.267  0.210  0.390  1.0
  I  I9  1  0.657  0.210  0.610  1.0
  I  I10  1  0.729  0.699  0.390  1.0
  I  I11  1  0.118  0.699  0.610  1.0
  I  I12  1  0.882  0.156  0.197  1.0
  I  I13  1  0.079  0.156  0.803  1.0
  I  I14  1  0.527  0.042  0.000  1.0
  O  O15  1  0.598  0.511  0.000  1.0
[/CIF]
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The compound described by Cs2Hg3H2OI8 crystallizes in the monoclinic Cm space group. Cs(1) is bonded in a 9-coordinate geometry to one O(1), one I(1), one I(4), one I(5), two equivalent I(2), and three equivalent I(3) atoms. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded to one I(3), one I(4), and two equivalent I(2) atoms to form corner-sharing HgI4 tetrahedra. In the second Hg site, Hg(2) is bonded to one I(1), one I(5), and two equivalent I(4) atoms to form corner-sharing HgI4 tetrahedra. 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 water-like geometry to two equivalent Cs(1), one H(1), and one H(2) atom. There are five inequivalent I sites. In the first I site, I(1) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Hg(2) atom. In the second I site, I(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cs(1) and two equivalent Hg(1) atoms. In the third I site, I(3) is bonded to three equivalent Cs(1) and one Hg(1) atom to form a mixture of distorted edge and corner-sharing ICs3Hg trigonal pyramids. In the fourth I site, I(4) is bonded in a 3-coordinate geometry to one Cs(1), one Hg(1), and one Hg(2) atom. In the fifth I site, I(5) is bonded in a 3-coordinate geometry to two equivalent Cs(1) and one Hg(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs2Hg3H2I8O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.800
_cell_length_b   8.092
_cell_length_c   11.992
_cell_angle_alpha   84.202
_cell_angle_beta   71.022
_cell_angle_gamma   71.901
_symmetry_Int_Tables_number   1
_cell_volume   680.286
_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  0.303  0.711  0.249  1.0
  Cs  Cs1  1  0.551  0.711  0.751  1.0
  Hg  Hg2  1  0.875  0.342  0.389  1.0
  Hg  Hg3  1  0.264  0.342  0.611  1.0
  Hg  Hg4  1  0.180  0.268  0.000  1.0
  H  H5  1  0.728  0.492  0.000  1.0
  H  H6  1  0.588  0.394  0.000  1.0
  I  I7  1  0.065  0.625  0.000  1.0
  I  I8  1  0.267  0.210  0.390  1.0
  I  I9  1  0.657  0.210  0.610  1.0
  I  I10  1  0.729  0.699  0.390  1.0
  I  I11  1  0.118  0.699  0.610  1.0
  I  I12  1  0.882  0.156  0.197  1.0
  I  I13  1  0.079  0.156  0.803  1.0
  I  I14  1  0.527  0.042  0.000  1.0
  O  O15  1  0.598  0.511  0.000  1.0
[/CIF]
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