The compound described by Ag6H3O6I is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Ag sites. In the first Ag site, Ag(1) is bonded to one H(1), one H(3), one O(1), and two equivalent O(2) atoms to form distorted AgH2O3 trigonal bipyramids that share  a cornercorner with one I(1)O6 octahedra, corners with two equivalent Ag(1)H2O3 trigonal bipyramids,  an edgeedge with one I(1)O6 octahedra, and  an edgeedge with one Ag(1)H2O3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 38°. In the second Ag site, Ag(2) is bonded in a 4-coordinate geometry to one H(1), one H(3), one O(1), and one O(3) atom. In the third Ag site, Ag(3) is bonded in a 5-coordinate geometry to one H(1), one H(3), one O(1), one O(2), and one O(3) atom. There are three inequivalent H sites. In the first H site, H(1) is bonded to two equivalent Ag(1), two equivalent Ag(2), and two equivalent Ag(3) atoms to form distorted HAg6 octahedra that share corners with six equivalent O(2)Ag3I tetrahedra and faces with two equivalent H(3)Ag6 octahedra. In the second H site, H(2) is bonded in a linear geometry to two equivalent O(3) atoms. In the third H site, H(3) is bonded to two equivalent Ag(1), two equivalent Ag(2), and two equivalent Ag(3) atoms to form HAg6 octahedra that share corners with two equivalent O(2)Ag3I tetrahedra, edges with two equivalent O(2)Ag3I tetrahedra, and faces with two equivalent H(1)Ag6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ag(1), one Ag(2), one Ag(3), and one I(1) atom. In the second O site, O(2) is bonded to one Ag(3), two equivalent Ag(1), and one I(1) atom to form distorted OAg3I tetrahedra that share  a cornercorner with one H(3)Ag6 octahedra, corners with three equivalent H(1)Ag6 octahedra,  a cornercorner with one O(2)Ag3I tetrahedra,  an edgeedge with one H(3)Ag6 octahedra, and  an edgeedge with one O(2)Ag3I tetrahedra. The corner-sharing octahedral tilt angles range from 36-61°. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ag(2), one Ag(3), one H(2), and one I(1) atom. I(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form IO6 octahedra that share corners with two equivalent Ag(1)H2O3 trigonal bipyramids and edges with two equivalent Ag(1)H2O3 trigonal bipyramids. is represented by the CIF file [CIF]
data_Ag6H3IO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.313
_cell_length_b   6.594
_cell_length_c   6.580
_cell_angle_alpha   86.752
_cell_angle_beta   90.080
_cell_angle_gamma   111.625
_symmetry_Int_Tables_number   1
_cell_volume   213.884
_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
  Ag  Ag0  1  0.139  0.276  0.545  1.0
  Ag  Ag1  1  0.861  0.724  0.455  1.0
  Ag  Ag2  1  0.651  0.371  0.741  1.0
  Ag  Ag3  1  0.349  0.629  0.259  1.0
  Ag  Ag4  1  0.704  0.315  0.279  1.0
  Ag  Ag5  1  0.296  0.685  0.721  1.0
  H  H6  1  0.500  0.500  0.500  1.0
  H  H7  1  0.500  0.000  0.000  1.0
  H  H8  1  0.000  0.500  0.500  1.0
  I  I9  1  0.000  0.000  0.000  1.0
  O  O10  1  0.991  0.284  0.908  1.0
  O  O11  1  0.009  0.716  0.092  1.0
  O  O12  1  0.062  0.945  0.715  1.0
  O  O13  1  0.938  0.055  0.285  1.0
  O  O14  1  0.587  0.854  0.976  1.0
  O  O15  1  0.413  0.146  0.024  1.0
[/CIF]
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The compound described by Ag6H3O6I is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Ag sites. In the first Ag site, Ag(1) is bonded to one H(1), one H(3), one O(1), and two equivalent O(2) atoms to form distorted AgH2O3 trigonal bipyramids that share  a cornercorner with one I(1)O6 octahedra, corners with two equivalent Ag(1)H2O3 trigonal bipyramids,  an edgeedge with one I(1)O6 octahedra, and  an edgeedge with one Ag(1)H2O3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 38°. In the second Ag site, Ag(2) is bonded in a 4-coordinate geometry to one H(1), one H(3), one O(1), and one O(3) atom. In the third Ag site, Ag(3) is bonded in a 5-coordinate geometry to one H(1), one H(3), one O(1), one O(2), and one O(3) atom. There are three inequivalent H sites. In the first H site, H(1) is bonded to two equivalent Ag(1), two equivalent Ag(2), and two equivalent Ag(3) atoms to form distorted HAg6 octahedra that share corners with six equivalent O(2)Ag3I tetrahedra and faces with two equivalent H(3)Ag6 octahedra. In the second H site, H(2) is bonded in a linear geometry to two equivalent O(3) atoms. In the third H site, H(3) is bonded to two equivalent Ag(1), two equivalent Ag(2), and two equivalent Ag(3) atoms to form HAg6 octahedra that share corners with two equivalent O(2)Ag3I tetrahedra, edges with two equivalent O(2)Ag3I tetrahedra, and faces with two equivalent H(1)Ag6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ag(1), one Ag(2), one Ag(3), and one I(1) atom. In the second O site, O(2) is bonded to one Ag(3), two equivalent Ag(1), and one I(1) atom to form distorted OAg3I tetrahedra that share  a cornercorner with one H(3)Ag6 octahedra, corners with three equivalent H(1)Ag6 octahedra,  a cornercorner with one O(2)Ag3I tetrahedra,  an edgeedge with one H(3)Ag6 octahedra, and  an edgeedge with one O(2)Ag3I tetrahedra. The corner-sharing octahedral tilt angles range from 36-61°. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ag(2), one Ag(3), one H(2), and one I(1) atom. I(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form IO6 octahedra that share corners with two equivalent Ag(1)H2O3 trigonal bipyramids and edges with two equivalent Ag(1)H2O3 trigonal bipyramids. is represented by the CIF file [CIF]
data_Ag6H3IO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.313
_cell_length_b   6.594
_cell_length_c   6.580
_cell_angle_alpha   86.752
_cell_angle_beta   90.080
_cell_angle_gamma   111.625
_symmetry_Int_Tables_number   1
_cell_volume   213.884
_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
  Ag  Ag0  1  0.139  0.276  0.545  1.0
  Ag  Ag1  1  0.861  0.724  0.455  1.0
  Ag  Ag2  1  0.651  0.371  0.741  1.0
  Ag  Ag3  1  0.349  0.629  0.259  1.0
  Ag  Ag4  1  0.704  0.315  0.279  1.0
  Ag  Ag5  1  0.296  0.685  0.721  1.0
  H  H6  1  0.500  0.500  0.500  1.0
  H  H7  1  0.500  0.000  0.000  1.0
  H  H8  1  0.000  0.500  0.500  1.0
  I  I9  1  0.000  0.000  0.000  1.0
  O  O10  1  0.991  0.284  0.908  1.0
  O  O11  1  0.009  0.716  0.092  1.0
  O  O12  1  0.062  0.945  0.715  1.0
  O  O13  1  0.938  0.055  0.285  1.0
  O  O14  1  0.587  0.854  0.976  1.0
  O  O15  1  0.413  0.146  0.024  1.0
[/CIF]
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