The crystal structure described by Tl2TiO3 crystallizes in the orthorhombic Pnma space group. Ti(1) is bonded to one O(2), one O(3), and three equivalent O(1) atoms to form a mixture of distorted corner and edge-sharing TiO5 trigonal bipyramids. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a distorted T-shaped geometry to one O(3) and two equivalent O(2) atoms. In the second Tl site, Tl(2) is bonded in a 3-coordinate geometry to one O(2) and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to three equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ti(1), one Tl(2), and two equivalent Tl(1) atoms. In the third O site, O(3) is bonded to one Ti(1), one Tl(1), and two equivalent Tl(2) atoms to form distorted corner-sharing OTiTl3 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiTl2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.822
_cell_length_b   9.742
_cell_length_c   12.570
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   468.010
_cell_formula_units_Z   4
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
  Ti  Ti0  1  0.750  0.469  0.903  1.0
  Ti  Ti1  1  0.250  0.969  0.597  1.0
  Ti  Ti2  1  0.250  0.531  0.097  1.0
  Ti  Ti3  1  0.750  0.031  0.403  1.0
  Tl  Tl4  1  0.250  0.734  0.346  1.0
  Tl  Tl5  1  0.250  0.766  0.846  1.0
  Tl  Tl6  1  0.750  0.234  0.154  1.0
  Tl  Tl7  1  0.750  0.266  0.654  1.0
  Tl  Tl8  1  0.250  0.358  0.397  1.0
  Tl  Tl9  1  0.750  0.642  0.603  1.0
  Tl  Tl10  1  0.750  0.858  0.103  1.0
  Tl  Tl11  1  0.250  0.142  0.897  1.0
  O  O12  1  0.250  0.028  0.442  1.0
  O  O13  1  0.750  0.972  0.558  1.0
  O  O14  1  0.750  0.528  0.058  1.0
  O  O15  1  0.250  0.472  0.942  1.0
  O  O16  1  0.250  0.401  0.198  1.0
  O  O17  1  0.750  0.599  0.802  1.0
  O  O18  1  0.750  0.901  0.302  1.0
  O  O19  1  0.750  0.297  0.846  1.0
  O  O20  1  0.750  0.203  0.346  1.0
  O  O21  1  0.250  0.797  0.654  1.0
  O  O22  1  0.250  0.703  0.154  1.0
  O  O23  1  0.250  0.099  0.698  1.0
[/CIF]
.
The crystal structure described by Tl2TiO3 crystallizes in the orthorhombic Pnma space group. Ti(1) is bonded to one O(2), one O(3), and three equivalent O(1) atoms to form a mixture of distorted corner and edge-sharing TiO5 trigonal bipyramids. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a distorted T-shaped geometry to one O(3) and two equivalent O(2) atoms. In the second Tl site, Tl(2) is bonded in a 3-coordinate geometry to one O(2) and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to three equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ti(1), one Tl(2), and two equivalent Tl(1) atoms. In the third O site, O(3) is bonded to one Ti(1), one Tl(1), and two equivalent Tl(2) atoms to form distorted corner-sharing OTiTl3 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiTl2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.822
_cell_length_b   9.742
_cell_length_c   12.570
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   468.010
_cell_formula_units_Z   4
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
  Ti  Ti0  1  0.750  0.469  0.903  1.0
  Ti  Ti1  1  0.250  0.969  0.597  1.0
  Ti  Ti2  1  0.250  0.531  0.097  1.0
  Ti  Ti3  1  0.750  0.031  0.403  1.0
  Tl  Tl4  1  0.250  0.734  0.346  1.0
  Tl  Tl5  1  0.250  0.766  0.846  1.0
  Tl  Tl6  1  0.750  0.234  0.154  1.0
  Tl  Tl7  1  0.750  0.266  0.654  1.0
  Tl  Tl8  1  0.250  0.358  0.397  1.0
  Tl  Tl9  1  0.750  0.642  0.603  1.0
  Tl  Tl10  1  0.750  0.858  0.103  1.0
  Tl  Tl11  1  0.250  0.142  0.897  1.0
  O  O12  1  0.250  0.028  0.442  1.0
  O  O13  1  0.750  0.972  0.558  1.0
  O  O14  1  0.750  0.528  0.058  1.0
  O  O15  1  0.250  0.472  0.942  1.0
  O  O16  1  0.250  0.401  0.198  1.0
  O  O17  1  0.750  0.599  0.802  1.0
  O  O18  1  0.750  0.901  0.302  1.0
  O  O19  1  0.750  0.297  0.846  1.0
  O  O20  1  0.750  0.203  0.346  1.0
  O  O21  1  0.250  0.797  0.654  1.0
  O  O22  1  0.250  0.703  0.154  1.0
  O  O23  1  0.250  0.099  0.698  1.0
[/CIF]
.