The crystal structure described by NaTi2TlO6 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the tetragonal I4mm space group. Na(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 0-18°. Tl(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to two equivalent Na(1), two equivalent Ti(1), and two equivalent Tl(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Ti(1), and one Tl(1) atom. is represented by the CIF card [CIF]
data_NaTi2TlO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.461
_cell_length_b   5.461
_cell_length_c   5.639
_cell_angle_alpha   61.039
_cell_angle_beta   61.039
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   122.575
_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  1.000  1.000  0.001  1.0
  Ti  Ti1  1  0.758  0.258  0.483  1.0
  Ti  Ti2  1  0.258  0.758  0.483  1.0
  Tl  Tl3  1  0.479  0.479  0.042  1.0
  O  O4  1  0.040  0.540  0.921  1.0
  O  O5  1  0.540  0.040  0.921  1.0
  O  O6  1  0.048  0.048  0.411  1.0
  O  O7  1  0.541  0.541  0.411  1.0
  O  O8  1  0.541  0.048  0.411  1.0
  O  O9  1  0.048  0.541  0.411  1.0
[/CIF]
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The crystal structure described by NaTi2TlO6 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the tetragonal I4mm space group. Na(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 0-18°. Tl(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to two equivalent Na(1), two equivalent Ti(1), and two equivalent Tl(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Ti(1), and one Tl(1) atom. is represented by the CIF card [CIF]
data_NaTi2TlO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.461
_cell_length_b   5.461
_cell_length_c   5.639
_cell_angle_alpha   61.039
_cell_angle_beta   61.039
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   122.575
_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  1.000  1.000  0.001  1.0
  Ti  Ti1  1  0.758  0.258  0.483  1.0
  Ti  Ti2  1  0.258  0.758  0.483  1.0
  Tl  Tl3  1  0.479  0.479  0.042  1.0
  O  O4  1  0.040  0.540  0.921  1.0
  O  O5  1  0.540  0.040  0.921  1.0
  O  O6  1  0.048  0.048  0.411  1.0
  O  O7  1  0.541  0.541  0.411  1.0
  O  O8  1  0.541  0.048  0.411  1.0
  O  O9  1  0.048  0.541  0.411  1.0
[/CIF]
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