The material structure described by TlO2 is Hydrophilite-like structured and crystallizes in the orthorhombic Pnnm space group. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form edge-sharing TlO6 octahedra. In the second Tl site, Tl(2) is bonded to one O(3), two equivalent O(2), and three equivalent O(1) atoms to form a mixture of corner and edge-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to three equivalent Tl(2) atoms. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one Tl(1) and two equivalent Tl(2) atoms. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one Tl(2) and two equivalent Tl(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_TlO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.487
_cell_length_b   4.842
_cell_length_c   17.491
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   295.351
_cell_formula_units_Z   6
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  0.500  0.500  0.500  1.0
  Tl  Tl1  1  0.000  0.000  0.000  1.0
  Tl  Tl2  1  0.500  0.058  0.174  1.0
  Tl  Tl3  1  0.500  0.942  0.826  1.0
  Tl  Tl4  1  0.000  0.558  0.326  1.0
  Tl  Tl5  1  0.000  0.442  0.674  1.0
  O  O6  1  0.500  0.655  0.725  1.0
  O  O7  1  0.500  0.345  0.275  1.0
  O  O8  1  0.000  0.155  0.775  1.0
  O  O9  1  0.000  0.845  0.225  1.0
  O  O10  1  0.500  0.752  0.387  1.0
  O  O11  1  0.500  0.248  0.613  1.0
  O  O12  1  0.000  0.252  0.113  1.0
  O  O13  1  0.000  0.748  0.887  1.0
  O  O14  1  0.500  0.805  0.059  1.0
  O  O15  1  0.500  0.195  0.941  1.0
  O  O16  1  0.000  0.305  0.441  1.0
  O  O17  1  0.000  0.695  0.559  1.0
[/CIF]
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The material structure described by TlO2 is Hydrophilite-like structured and crystallizes in the orthorhombic Pnnm space group. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form edge-sharing TlO6 octahedra. In the second Tl site, Tl(2) is bonded to one O(3), two equivalent O(2), and three equivalent O(1) atoms to form a mixture of corner and edge-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to three equivalent Tl(2) atoms. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one Tl(1) and two equivalent Tl(2) atoms. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one Tl(2) and two equivalent Tl(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_TlO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.487
_cell_length_b   4.842
_cell_length_c   17.491
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   295.351
_cell_formula_units_Z   6
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  0.500  0.500  0.500  1.0
  Tl  Tl1  1  0.000  0.000  0.000  1.0
  Tl  Tl2  1  0.500  0.058  0.174  1.0
  Tl  Tl3  1  0.500  0.942  0.826  1.0
  Tl  Tl4  1  0.000  0.558  0.326  1.0
  Tl  Tl5  1  0.000  0.442  0.674  1.0
  O  O6  1  0.500  0.655  0.725  1.0
  O  O7  1  0.500  0.345  0.275  1.0
  O  O8  1  0.000  0.155  0.775  1.0
  O  O9  1  0.000  0.845  0.225  1.0
  O  O10  1  0.500  0.752  0.387  1.0
  O  O11  1  0.500  0.248  0.613  1.0
  O  O12  1  0.000  0.252  0.113  1.0
  O  O13  1  0.000  0.748  0.887  1.0
  O  O14  1  0.500  0.805  0.059  1.0
  O  O15  1  0.500  0.195  0.941  1.0
  O  O16  1  0.000  0.305  0.441  1.0
  O  O17  1  0.000  0.695  0.559  1.0
[/CIF]
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