The material described by Ta2TlO6 crystallizes in the orthorhombic Imma space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 36-39°. In the second Ta site, Ta(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 39-40°. Tl(1) is bonded in a hexagonal planar geometry to two equivalent O(3) and four equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent Ta(1) atoms. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Ta(1), one Ta(2), and one Tl(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Ta(2) and two equivalent Tl(1) atoms. is represented by the CIF card [CIF]
data_Ta2TlO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.544
_cell_length_b   7.544
_cell_length_c   7.544
_cell_angle_alpha   120.080
_cell_angle_beta   119.966
_cell_angle_gamma   89.960
_symmetry_Int_Tables_number   1
_cell_volume   303.480
_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
  Ta  Ta0  1  0.000  0.000  0.500  1.0
  Ta  Ta1  1  0.500  0.000  0.500  1.0
  Ta  Ta2  1  0.000  0.000  0.000  1.0
  Ta  Ta3  1  0.000  0.500  0.000  1.0
  Tl  Tl4  1  0.500  0.500  0.500  1.0
  Tl  Tl5  1  0.500  0.000  0.000  1.0
  O  O6  1  0.057  0.307  0.750  1.0
  O  O7  1  0.687  0.942  0.376  1.0
  O  O8  1  0.066  0.942  0.754  1.0
  O  O9  1  0.687  0.311  0.746  1.0
  O  O10  1  0.314  0.064  0.250  1.0
  O  O11  1  0.934  0.689  0.876  1.0
  O  O12  1  0.066  0.311  0.124  1.0
  O  O13  1  0.686  0.936  0.750  1.0
  O  O14  1  0.313  0.689  0.254  1.0
  O  O15  1  0.934  0.058  0.246  1.0
  O  O16  1  0.943  0.693  0.250  1.0
  O  O17  1  0.313  0.058  0.624  1.0
[/CIF]
.
The material described by Ta2TlO6 crystallizes in the orthorhombic Imma space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 36-39°. In the second Ta site, Ta(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 39-40°. Tl(1) is bonded in a hexagonal planar geometry to two equivalent O(3) and four equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent Ta(1) atoms. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Ta(1), one Ta(2), and one Tl(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Ta(2) and two equivalent Tl(1) atoms. is represented by the CIF card [CIF]
data_Ta2TlO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.544
_cell_length_b   7.544
_cell_length_c   7.544
_cell_angle_alpha   120.080
_cell_angle_beta   119.966
_cell_angle_gamma   89.960
_symmetry_Int_Tables_number   1
_cell_volume   303.480
_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
  Ta  Ta0  1  0.000  0.000  0.500  1.0
  Ta  Ta1  1  0.500  0.000  0.500  1.0
  Ta  Ta2  1  0.000  0.000  0.000  1.0
  Ta  Ta3  1  0.000  0.500  0.000  1.0
  Tl  Tl4  1  0.500  0.500  0.500  1.0
  Tl  Tl5  1  0.500  0.000  0.000  1.0
  O  O6  1  0.057  0.307  0.750  1.0
  O  O7  1  0.687  0.942  0.376  1.0
  O  O8  1  0.066  0.942  0.754  1.0
  O  O9  1  0.687  0.311  0.746  1.0
  O  O10  1  0.314  0.064  0.250  1.0
  O  O11  1  0.934  0.689  0.876  1.0
  O  O12  1  0.066  0.311  0.124  1.0
  O  O13  1  0.686  0.936  0.750  1.0
  O  O14  1  0.313  0.689  0.254  1.0
  O  O15  1  0.934  0.058  0.246  1.0
  O  O16  1  0.943  0.693  0.250  1.0
  O  O17  1  0.313  0.058  0.624  1.0
[/CIF]
.