The compound described by Tl2(O3I)3 crystallizes in the triclinic P-1 space group. There are three inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent O(5) atoms. In the second Tl site, Tl(2) is bonded in a distorted single-bond geometry to one O(2) atom. In the third Tl site, Tl(3) is bonded in an octahedral geometry to two equivalent O(7), two equivalent O(8), and two equivalent O(9) atoms. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one I(3) and two equivalent I(1) atoms. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Tl(2) and one I(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Tl(1) and one I(3) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one I(3) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Tl(1) and one I(2) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one I(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Tl(3) and one I(2) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Tl(3) and one I(3) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Tl(3) and one I(1) atom. There are three inequivalent I sites. In the first I site, I(1) is bonded in a 3-coordinate geometry to one O(2), one O(9), and two equivalent O(1) atoms. In the second I site, I(2) is bonded in a 3-coordinate geometry to one O(5), one O(6), and one O(7) atom. In the third I site, I(3) is bonded in a 3-coordinate geometry to one O(1), one O(3), one O(4), and one O(8) atom. is represented by the CIF card [CIF]
data_Tl2(IO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.097
_cell_length_b   7.120
_cell_length_c   10.615
_cell_angle_alpha   87.494
_cell_angle_beta   107.425
_cell_angle_gamma   107.980
_symmetry_Int_Tables_number   1
_cell_volume   486.109
_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
  Tl  Tl0  1  0.000  0.500  0.000  1.0
  Tl  Tl1  1  0.163  0.463  0.402  1.0
  Tl  Tl2  1  0.837  0.537  0.598  1.0
  Tl  Tl3  1  0.500  0.000  0.000  1.0
  I  I4  1  0.410  0.051  0.630  1.0
  I  I5  1  0.590  0.949  0.370  1.0
  I  I6  1  0.447  0.533  0.808  1.0
  I  I7  1  0.553  0.467  0.192  1.0
  I  I8  1  0.037  0.975  0.190  1.0
  I  I9  1  0.963  0.025  0.810  1.0
  O  O10  1  0.339  0.940  0.391  1.0
  O  O11  1  0.661  0.060  0.609  1.0
  O  O12  1  0.586  0.699  0.412  1.0
  O  O13  1  0.414  0.301  0.588  1.0
  O  O14  1  0.920  0.710  0.184  1.0
  O  O15  1  0.080  0.290  0.816  1.0
  O  O16  1  0.958  0.049  0.322  1.0
  O  O17  1  0.042  0.951  0.678  1.0
  O  O18  1  0.285  0.354  0.188  1.0
  O  O19  1  0.715  0.646  0.812  1.0
  O  O20  1  0.678  0.338  0.325  1.0
  O  O21  1  0.322  0.662  0.675  1.0
  O  O22  1  0.565  0.329  0.052  1.0
  O  O23  1  0.435  0.671  0.948  1.0
  O  O24  1  0.844  0.046  0.050  1.0
  O  O25  1  0.156  0.954  0.950  1.0
  O  O26  1  0.466  0.881  0.191  1.0
  O  O27  1  0.534  0.119  0.809  1.0
[/CIF]
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The compound described by Tl2(O3I)3 crystallizes in the triclinic P-1 space group. There are three inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent O(5) atoms. In the second Tl site, Tl(2) is bonded in a distorted single-bond geometry to one O(2) atom. In the third Tl site, Tl(3) is bonded in an octahedral geometry to two equivalent O(7), two equivalent O(8), and two equivalent O(9) atoms. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one I(3) and two equivalent I(1) atoms. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Tl(2) and one I(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Tl(1) and one I(3) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one I(3) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Tl(1) and one I(2) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one I(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Tl(3) and one I(2) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Tl(3) and one I(3) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Tl(3) and one I(1) atom. There are three inequivalent I sites. In the first I site, I(1) is bonded in a 3-coordinate geometry to one O(2), one O(9), and two equivalent O(1) atoms. In the second I site, I(2) is bonded in a 3-coordinate geometry to one O(5), one O(6), and one O(7) atom. In the third I site, I(3) is bonded in a 3-coordinate geometry to one O(1), one O(3), one O(4), and one O(8) atom. is represented by the CIF card [CIF]
data_Tl2(IO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.097
_cell_length_b   7.120
_cell_length_c   10.615
_cell_angle_alpha   87.494
_cell_angle_beta   107.425
_cell_angle_gamma   107.980
_symmetry_Int_Tables_number   1
_cell_volume   486.109
_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
  Tl  Tl0  1  0.000  0.500  0.000  1.0
  Tl  Tl1  1  0.163  0.463  0.402  1.0
  Tl  Tl2  1  0.837  0.537  0.598  1.0
  Tl  Tl3  1  0.500  0.000  0.000  1.0
  I  I4  1  0.410  0.051  0.630  1.0
  I  I5  1  0.590  0.949  0.370  1.0
  I  I6  1  0.447  0.533  0.808  1.0
  I  I7  1  0.553  0.467  0.192  1.0
  I  I8  1  0.037  0.975  0.190  1.0
  I  I9  1  0.963  0.025  0.810  1.0
  O  O10  1  0.339  0.940  0.391  1.0
  O  O11  1  0.661  0.060  0.609  1.0
  O  O12  1  0.586  0.699  0.412  1.0
  O  O13  1  0.414  0.301  0.588  1.0
  O  O14  1  0.920  0.710  0.184  1.0
  O  O15  1  0.080  0.290  0.816  1.0
  O  O16  1  0.958  0.049  0.322  1.0
  O  O17  1  0.042  0.951  0.678  1.0
  O  O18  1  0.285  0.354  0.188  1.0
  O  O19  1  0.715  0.646  0.812  1.0
  O  O20  1  0.678  0.338  0.325  1.0
  O  O21  1  0.322  0.662  0.675  1.0
  O  O22  1  0.565  0.329  0.052  1.0
  O  O23  1  0.435  0.671  0.948  1.0
  O  O24  1  0.844  0.046  0.050  1.0
  O  O25  1  0.156  0.954  0.950  1.0
  O  O26  1  0.466  0.881  0.191  1.0
  O  O27  1  0.534  0.119  0.809  1.0
[/CIF]
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