The material structure described by Ba2La2Cu2TlO9 crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded in a 9-coordinate geometry to one O(3), four equivalent O(1), and four equivalent O(4) atoms. La(1) is bonded in a 9-coordinate geometry to four equivalent O(4) and five equivalent O(2) atoms. Cu(1) is bonded to one O(2) and four equivalent O(4) atoms to form distorted corner-sharing CuO5 square pyramids. Tl(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form a mixture of corner and edge-sharing TlO6 octahedra. The corner-sharing octahedra are not tilted. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to four equivalent Ba(1) and one Tl(1) atom. In the second O site, O(2) is bonded to five equivalent La(1) and one Cu(1) atom to form a mixture of distorted corner and edge-sharing OLa5Cu octahedra. The corner-sharing octahedral tilt angles are 24°. In the third O site, O(3) is bonded to two equivalent Ba(1) and four equivalent Tl(1) atoms to form a mixture of corner and edge-sharing OBa2Tl4 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent La(1), and two equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_Ba2La2TlCu2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.492
_cell_length_b   16.492
_cell_length_c   16.492
_cell_angle_alpha   166.677
_cell_angle_beta   166.677
_cell_angle_gamma   18.884
_symmetry_Int_Tables_number   1
_cell_volume   238.144
_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
  Ba  Ba0  1  0.417  0.417  0.000  1.0
  Ba  Ba1  1  0.583  0.583  0.000  1.0
  La  La2  1  0.295  0.295  0.000  1.0
  La  La3  1  0.705  0.705  0.000  1.0
  Tl  Tl4  1  0.000  0.000  0.000  1.0
  Cu  Cu5  1  0.150  0.150  0.000  1.0
  Cu  Cu6  1  0.850  0.850  0.000  1.0
  O  O7  1  0.065  0.065  0.000  1.0
  O  O8  1  0.935  0.935  0.000  1.0
  O  O9  1  0.222  0.222  0.000  1.0
  O  O10  1  0.778  0.778  0.000  1.0
  O  O11  1  0.500  0.500  0.000  1.0
  O  O12  1  0.653  0.153  0.500  1.0
  O  O13  1  0.347  0.847  0.500  1.0
  O  O14  1  0.153  0.653  0.500  1.0
  O  O15  1  0.847  0.347  0.500  1.0
[/CIF]
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The material structure described by Ba2La2Cu2TlO9 crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded in a 9-coordinate geometry to one O(3), four equivalent O(1), and four equivalent O(4) atoms. La(1) is bonded in a 9-coordinate geometry to four equivalent O(4) and five equivalent O(2) atoms. Cu(1) is bonded to one O(2) and four equivalent O(4) atoms to form distorted corner-sharing CuO5 square pyramids. Tl(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form a mixture of corner and edge-sharing TlO6 octahedra. The corner-sharing octahedra are not tilted. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to four equivalent Ba(1) and one Tl(1) atom. In the second O site, O(2) is bonded to five equivalent La(1) and one Cu(1) atom to form a mixture of distorted corner and edge-sharing OLa5Cu octahedra. The corner-sharing octahedral tilt angles are 24°. In the third O site, O(3) is bonded to two equivalent Ba(1) and four equivalent Tl(1) atoms to form a mixture of corner and edge-sharing OBa2Tl4 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent La(1), and two equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_Ba2La2TlCu2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.492
_cell_length_b   16.492
_cell_length_c   16.492
_cell_angle_alpha   166.677
_cell_angle_beta   166.677
_cell_angle_gamma   18.884
_symmetry_Int_Tables_number   1
_cell_volume   238.144
_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
  Ba  Ba0  1  0.417  0.417  0.000  1.0
  Ba  Ba1  1  0.583  0.583  0.000  1.0
  La  La2  1  0.295  0.295  0.000  1.0
  La  La3  1  0.705  0.705  0.000  1.0
  Tl  Tl4  1  0.000  0.000  0.000  1.0
  Cu  Cu5  1  0.150  0.150  0.000  1.0
  Cu  Cu6  1  0.850  0.850  0.000  1.0
  O  O7  1  0.065  0.065  0.000  1.0
  O  O8  1  0.935  0.935  0.000  1.0
  O  O9  1  0.222  0.222  0.000  1.0
  O  O10  1  0.778  0.778  0.000  1.0
  O  O11  1  0.500  0.500  0.000  1.0
  O  O12  1  0.653  0.153  0.500  1.0
  O  O13  1  0.347  0.847  0.500  1.0
  O  O14  1  0.153  0.653  0.500  1.0
  O  O15  1  0.847  0.347  0.500  1.0
[/CIF]
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