The material structure described by ThTi2O6 crystallizes in the monoclinic C2/c space group. Th(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form edge-sharing TiO6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Th(1) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Th(1) and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Th(1) and two equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_ThTi2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.911
_cell_length_b   6.911
_cell_length_c   5.206
_cell_angle_alpha   70.598
_cell_angle_beta   70.598
_cell_angle_gamma   76.900
_symmetry_Int_Tables_number   1
_cell_volume   219.347
_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
  Th  Th0  1  0.190  0.810  0.250  1.0
  Th  Th1  1  0.810  0.190  0.750  1.0
  Ti  Ti2  1  0.351  0.187  0.439  1.0
  Ti  Ti3  1  0.813  0.649  0.061  1.0
  Ti  Ti4  1  0.649  0.813  0.561  1.0
  Ti  Ti5  1  0.187  0.351  0.939  1.0
  O  O6  1  0.398  0.883  0.468  1.0
  O  O7  1  0.117  0.602  0.032  1.0
  O  O8  1  0.602  0.117  0.532  1.0
  O  O9  1  0.883  0.398  0.968  1.0
  O  O10  1  0.451  0.271  0.031  1.0
  O  O11  1  0.729  0.549  0.469  1.0
  O  O12  1  0.904  0.822  0.654  1.0
  O  O13  1  0.178  0.096  0.846  1.0
  O  O14  1  0.096  0.178  0.346  1.0
  O  O15  1  0.822  0.904  0.154  1.0
  O  O16  1  0.271  0.451  0.531  1.0
  O  O17  1  0.549  0.729  0.969  1.0
[/CIF]
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The material structure described by ThTi2O6 crystallizes in the monoclinic C2/c space group. Th(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form edge-sharing TiO6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Th(1) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Th(1) and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Th(1) and two equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_ThTi2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.911
_cell_length_b   6.911
_cell_length_c   5.206
_cell_angle_alpha   70.598
_cell_angle_beta   70.598
_cell_angle_gamma   76.900
_symmetry_Int_Tables_number   1
_cell_volume   219.347
_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
  Th  Th0  1  0.190  0.810  0.250  1.0
  Th  Th1  1  0.810  0.190  0.750  1.0
  Ti  Ti2  1  0.351  0.187  0.439  1.0
  Ti  Ti3  1  0.813  0.649  0.061  1.0
  Ti  Ti4  1  0.649  0.813  0.561  1.0
  Ti  Ti5  1  0.187  0.351  0.939  1.0
  O  O6  1  0.398  0.883  0.468  1.0
  O  O7  1  0.117  0.602  0.032  1.0
  O  O8  1  0.602  0.117  0.532  1.0
  O  O9  1  0.883  0.398  0.968  1.0
  O  O10  1  0.451  0.271  0.031  1.0
  O  O11  1  0.729  0.549  0.469  1.0
  O  O12  1  0.904  0.822  0.654  1.0
  O  O13  1  0.178  0.096  0.846  1.0
  O  O14  1  0.096  0.178  0.346  1.0
  O  O15  1  0.822  0.904  0.154  1.0
  O  O16  1  0.271  0.451  0.531  1.0
  O  O17  1  0.549  0.729  0.969  1.0
[/CIF]
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