The crystal structure described by ThTi2O6 crystallizes in the monoclinic C2/m space group. Th(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form distorted ThO6 octahedra that share corners with eight equivalent Ti(1)O6 octahedra and edges with two equivalent Th(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-63°. Ti(1) is bonded to one O(2), two equivalent O(3), and three equivalent O(1) atoms to form distorted TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Th(1)O6 octahedra, and edges with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-63°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to three equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to two equivalent Th(1) and one Ti(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Th(1) and two equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_ThTi2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.827
_cell_length_b   5.295
_cell_length_c   6.617
_cell_angle_alpha   71.626
_cell_angle_beta   73.192
_cell_angle_gamma   68.814
_symmetry_Int_Tables_number   1
_cell_volume   116.293
_cell_formula_units_Z   1
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  0.000  0.000  0.000  1.0
  Ti  Ti1  1  0.824  0.747  0.606  1.0
  Ti  Ti2  1  0.176  0.253  0.394  1.0
  O  O3  1  0.279  0.848  0.595  1.0
  O  O4  1  0.721  0.152  0.405  1.0
  O  O5  1  0.656  0.797  0.891  1.0
  O  O6  1  0.023  0.641  0.312  1.0
  O  O7  1  0.977  0.359  0.688  1.0
  O  O8  1  0.344  0.203  0.109  1.0
[/CIF]
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The crystal structure described by ThTi2O6 crystallizes in the monoclinic C2/m space group. Th(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form distorted ThO6 octahedra that share corners with eight equivalent Ti(1)O6 octahedra and edges with two equivalent Th(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-63°. Ti(1) is bonded to one O(2), two equivalent O(3), and three equivalent O(1) atoms to form distorted TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Th(1)O6 octahedra, and edges with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-63°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to three equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to two equivalent Th(1) and one Ti(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Th(1) and two equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_ThTi2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.827
_cell_length_b   5.295
_cell_length_c   6.617
_cell_angle_alpha   71.626
_cell_angle_beta   73.192
_cell_angle_gamma   68.814
_symmetry_Int_Tables_number   1
_cell_volume   116.293
_cell_formula_units_Z   1
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  0.000  0.000  0.000  1.0
  Ti  Ti1  1  0.824  0.747  0.606  1.0
  Ti  Ti2  1  0.176  0.253  0.394  1.0
  O  O3  1  0.279  0.848  0.595  1.0
  O  O4  1  0.721  0.152  0.405  1.0
  O  O5  1  0.656  0.797  0.891  1.0
  O  O6  1  0.023  0.641  0.312  1.0
  O  O7  1  0.977  0.359  0.688  1.0
  O  O8  1  0.344  0.203  0.109  1.0
[/CIF]
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