The material described by Tl(IO3)3 crystallizes in the triclinic P-1 space group. Tl(1) is bonded in a 4-coordinate geometry to one O(4), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one I(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one I(2) atom. In the third O site, O(3) is bonded in a single-bond geometry to one I(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Tl(1) and two equivalent I(1) atoms. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Tl(1) and one I(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Tl(1) and one I(3) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Tl(1) and one I(1) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Tl(1) and one I(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Tl(1), one I(2), and one I(3) atom. There are three inequivalent I sites. In the first I site, I(1) is bonded in a distorted water-like geometry to one O(1), one O(7), and two equivalent O(4) atoms. In the second I site, I(2) is bonded in a 2-coordinate geometry to one O(2), one O(5), one O(8), and one O(9) atom. In the third I site, I(3) is bonded in a 2-coordinate geometry to one O(3), one O(6), and one O(9) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Tl(IO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.788
_cell_length_b   8.185
_cell_length_c   8.185
_cell_angle_alpha   60.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   335.793
_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  0.176  0.176  0.824  1.0
  Tl  Tl1  1  0.824  0.824  0.176  1.0
  I  I2  1  0.716  0.125  0.580  1.0
  I  I3  1  0.420  0.716  0.875  1.0
  I  I4  1  0.125  0.420  0.284  1.0
  I  I5  1  0.284  0.875  0.420  1.0
  I  I6  1  0.580  0.284  0.125  1.0
  I  I7  1  0.875  0.580  0.716  1.0
  O  O8  1  0.782  0.257  0.418  1.0
  O  O9  1  0.582  0.782  0.743  1.0
  O  O10  1  0.257  0.582  0.218  1.0
  O  O11  1  0.218  0.743  0.582  1.0
  O  O12  1  0.418  0.218  0.257  1.0
  O  O13  1  0.743  0.418  0.782  1.0
  O  O14  1  0.686  0.915  0.429  1.0
  O  O15  1  0.571  0.686  0.085  1.0
  O  O16  1  0.915  0.571  0.314  1.0
  O  O17  1  0.314  0.085  0.571  1.0
  O  O18  1  0.429  0.314  0.915  1.0
  O  O19  1  0.085  0.429  0.686  1.0
  O  O20  1  0.932  0.040  0.697  1.0
  O  O21  1  0.303  0.932  0.960  1.0
  O  O22  1  0.040  0.303  0.068  1.0
  O  O23  1  0.068  0.960  0.303  1.0
  O  O24  1  0.697  0.068  0.040  1.0
  O  O25  1  0.960  0.697  0.932  1.0
[/CIF]
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The material described by Tl(IO3)3 crystallizes in the triclinic P-1 space group. Tl(1) is bonded in a 4-coordinate geometry to one O(4), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one I(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one I(2) atom. In the third O site, O(3) is bonded in a single-bond geometry to one I(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Tl(1) and two equivalent I(1) atoms. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Tl(1) and one I(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Tl(1) and one I(3) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Tl(1) and one I(1) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Tl(1) and one I(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Tl(1), one I(2), and one I(3) atom. There are three inequivalent I sites. In the first I site, I(1) is bonded in a distorted water-like geometry to one O(1), one O(7), and two equivalent O(4) atoms. In the second I site, I(2) is bonded in a 2-coordinate geometry to one O(2), one O(5), one O(8), and one O(9) atom. In the third I site, I(3) is bonded in a 2-coordinate geometry to one O(3), one O(6), and one O(9) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Tl(IO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.788
_cell_length_b   8.185
_cell_length_c   8.185
_cell_angle_alpha   60.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   335.793
_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  0.176  0.176  0.824  1.0
  Tl  Tl1  1  0.824  0.824  0.176  1.0
  I  I2  1  0.716  0.125  0.580  1.0
  I  I3  1  0.420  0.716  0.875  1.0
  I  I4  1  0.125  0.420  0.284  1.0
  I  I5  1  0.284  0.875  0.420  1.0
  I  I6  1  0.580  0.284  0.125  1.0
  I  I7  1  0.875  0.580  0.716  1.0
  O  O8  1  0.782  0.257  0.418  1.0
  O  O9  1  0.582  0.782  0.743  1.0
  O  O10  1  0.257  0.582  0.218  1.0
  O  O11  1  0.218  0.743  0.582  1.0
  O  O12  1  0.418  0.218  0.257  1.0
  O  O13  1  0.743  0.418  0.782  1.0
  O  O14  1  0.686  0.915  0.429  1.0
  O  O15  1  0.571  0.686  0.085  1.0
  O  O16  1  0.915  0.571  0.314  1.0
  O  O17  1  0.314  0.085  0.571  1.0
  O  O18  1  0.429  0.314  0.915  1.0
  O  O19  1  0.085  0.429  0.686  1.0
  O  O20  1  0.932  0.040  0.697  1.0
  O  O21  1  0.303  0.932  0.960  1.0
  O  O22  1  0.040  0.303  0.068  1.0
  O  O23  1  0.068  0.960  0.303  1.0
  O  O24  1  0.697  0.068  0.040  1.0
  O  O25  1  0.960  0.697  0.932  1.0
[/CIF]
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