The material described by ThTi3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. Th(1) is bonded in a distorted body-centered cubic geometry to four equivalent Ti(2) and eight equivalent Ti(1) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 8-coordinate geometry to four equivalent Th(1) and four equivalent Ti(2) atoms. In the second Ti site, Ti(2) is bonded to four equivalent Th(1) and eight equivalent Ti(1) atoms to form a mixture of distorted corner, edge, and face-sharing TiTh4Ti8 cuboctahedra. is represented by the CIF file [CIF]
data_ThTi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.930
_cell_length_b   4.930
_cell_length_c   4.930
_cell_angle_alpha   122.739
_cell_angle_beta   122.739
_cell_angle_gamma   85.318
_symmetry_Int_Tables_number   1
_cell_volume   80.948
_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  0.750  0.250  0.500  1.0
  Ti  Ti2  1  0.250  0.750  0.500  1.0
  Ti  Ti3  1  0.500  0.500  0.000  1.0
[/CIF]
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The material described by ThTi3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. Th(1) is bonded in a distorted body-centered cubic geometry to four equivalent Ti(2) and eight equivalent Ti(1) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 8-coordinate geometry to four equivalent Th(1) and four equivalent Ti(2) atoms. In the second Ti site, Ti(2) is bonded to four equivalent Th(1) and eight equivalent Ti(1) atoms to form a mixture of distorted corner, edge, and face-sharing TiTh4Ti8 cuboctahedra. is represented by the CIF file [CIF]
data_ThTi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.930
_cell_length_b   4.930
_cell_length_c   4.930
_cell_angle_alpha   122.739
_cell_angle_beta   122.739
_cell_angle_gamma   85.318
_symmetry_Int_Tables_number   1
_cell_volume   80.948
_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  0.750  0.250  0.500  1.0
  Ti  Ti2  1  0.250  0.750  0.500  1.0
  Ti  Ti3  1  0.500  0.500  0.000  1.0
[/CIF]
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