The structure described by Na2ThTi3O9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. Na(1) is bonded to three equivalent O(2) and nine equivalent O(1) atoms to form NaO12 cuboctahedra that share corners with three equivalent Th(1)O12 cuboctahedra, corners with nine equivalent Na(1)O12 cuboctahedra, faces with three equivalent Na(1)O12 cuboctahedra, faces with three equivalent Th(1)O12 cuboctahedra, faces with three equivalent Ti(1)O6 octahedra, and faces with five equivalent Ti(2)O6 octahedra. Th(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form ThO12 cuboctahedra that share corners with six equivalent Na(1)O12 cuboctahedra, corners with six equivalent Th(1)O12 cuboctahedra, faces with six equivalent Na(1)O12 cuboctahedra, faces with two equivalent Ti(1)O6 octahedra, and faces with six equivalent Ti(2)O6 octahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to six equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Ti(2)O6 octahedra, faces with two equivalent Th(1)O12 cuboctahedra, and faces with six equivalent Na(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 9°. In the second Ti site, Ti(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form TiO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, faces with three equivalent Th(1)O12 cuboctahedra, and faces with five equivalent Na(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-9°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to three equivalent Na(1), one Th(1), one Ti(1), and one Ti(2) atom. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Na(1), two equivalent Th(1), and two equivalent Ti(2) atoms. is represented by the CIF file [CIF]
data_Na2ThTi3O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.504
_cell_length_b   5.504
_cell_length_c   6.721
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   176.368
_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
  Na  Na0  1  0.667  0.333  0.333  1.0
  Na  Na1  1  0.333  0.667  0.667  1.0
  Th  Th2  1  0.000  0.000  0.000  1.0
  Ti  Ti3  1  0.000  0.000  0.500  1.0
  Ti  Ti4  1  0.667  0.333  0.825  1.0
  Ti  Ti5  1  0.333  0.667  0.175  1.0
  O  O6  1  0.682  0.841  0.317  1.0
  O  O7  1  0.318  0.159  0.683  1.0
  O  O8  1  0.000  0.500  0.000  1.0
  O  O9  1  0.841  0.682  0.683  1.0
  O  O10  1  0.500  0.000  0.000  1.0
  O  O11  1  0.159  0.318  0.317  1.0
  O  O12  1  0.841  0.159  0.683  1.0
  O  O13  1  0.500  0.500  0.000  1.0
  O  O14  1  0.159  0.841  0.317  1.0
[/CIF]
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The structure described by Na2ThTi3O9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. Na(1) is bonded to three equivalent O(2) and nine equivalent O(1) atoms to form NaO12 cuboctahedra that share corners with three equivalent Th(1)O12 cuboctahedra, corners with nine equivalent Na(1)O12 cuboctahedra, faces with three equivalent Na(1)O12 cuboctahedra, faces with three equivalent Th(1)O12 cuboctahedra, faces with three equivalent Ti(1)O6 octahedra, and faces with five equivalent Ti(2)O6 octahedra. Th(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form ThO12 cuboctahedra that share corners with six equivalent Na(1)O12 cuboctahedra, corners with six equivalent Th(1)O12 cuboctahedra, faces with six equivalent Na(1)O12 cuboctahedra, faces with two equivalent Ti(1)O6 octahedra, and faces with six equivalent Ti(2)O6 octahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to six equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Ti(2)O6 octahedra, faces with two equivalent Th(1)O12 cuboctahedra, and faces with six equivalent Na(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 9°. In the second Ti site, Ti(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form TiO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, faces with three equivalent Th(1)O12 cuboctahedra, and faces with five equivalent Na(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-9°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to three equivalent Na(1), one Th(1), one Ti(1), and one Ti(2) atom. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Na(1), two equivalent Th(1), and two equivalent Ti(2) atoms. is represented by the CIF file [CIF]
data_Na2ThTi3O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.504
_cell_length_b   5.504
_cell_length_c   6.721
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   176.368
_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
  Na  Na0  1  0.667  0.333  0.333  1.0
  Na  Na1  1  0.333  0.667  0.667  1.0
  Th  Th2  1  0.000  0.000  0.000  1.0
  Ti  Ti3  1  0.000  0.000  0.500  1.0
  Ti  Ti4  1  0.667  0.333  0.825  1.0
  Ti  Ti5  1  0.333  0.667  0.175  1.0
  O  O6  1  0.682  0.841  0.317  1.0
  O  O7  1  0.318  0.159  0.683  1.0
  O  O8  1  0.000  0.500  0.000  1.0
  O  O9  1  0.841  0.682  0.683  1.0
  O  O10  1  0.500  0.000  0.000  1.0
  O  O11  1  0.159  0.318  0.317  1.0
  O  O12  1  0.841  0.159  0.683  1.0
  O  O13  1  0.500  0.500  0.000  1.0
  O  O14  1  0.159  0.841  0.317  1.0
[/CIF]
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