The material structure described by Tl2Ba2CuO6 crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a 9-coordinate geometry to one O(3), four equivalent O(1), and four equivalent O(2) atoms. Cu(1) is bonded in a square co-planar geometry to four equivalent O(2) atoms. Tl(1) is bonded in a 5-coordinate geometry to one O(1) and four equivalent O(3) atoms. There are three 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 four equivalent Ba(1) and two equivalent Cu(1) atoms to form distorted OBa4Cu2 octahedra that share corners with two equivalent O(2)Ba4Cu2 octahedra, corners with four equivalent O(3)BaTl4 square pyramids, edges with two equivalent O(2)Ba4Cu2 octahedra, and faces with four equivalent O(2)Ba4Cu2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to one Ba(1) and four equivalent Tl(1) atoms to form distorted OBaTl4 square pyramids that share corners with four equivalent O(2)Ba4Cu2 octahedra, corners with six equivalent O(3)BaTl4 square pyramids, and edges with three equivalent O(3)BaTl4 square pyramids. The corner-sharing octahedral tilt angles range from 43-47°. is represented by the CIF file [CIF]
data_Ba2Tl2CuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.906
_cell_length_b   3.906
_cell_length_c   12.263
_cell_angle_alpha   81.193
_cell_angle_beta   80.644
_cell_angle_gamma   90.508
_symmetry_Int_Tables_number   1
_cell_volume   182.284
_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  0.421  0.162  1.0
  Ba  Ba1  1  0.583  0.579  0.838  1.0
  Tl  Tl2  1  0.777  0.820  0.403  1.0
  Tl  Tl3  1  0.223  0.180  0.597  1.0
  Cu  Cu4  1  0.000  0.000  0.000  1.0
  O  O5  1  0.887  0.879  0.234  1.0
  O  O6  1  0.113  0.121  0.766  1.0
  O  O7  1  0.000  0.500  0.000  1.0
  O  O8  1  0.500  0.000  0.000  1.0
  O  O9  1  0.690  0.732  0.578  1.0
  O  O10  1  0.310  0.268  0.422  1.0
[/CIF]
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The material structure described by Tl2Ba2CuO6 crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a 9-coordinate geometry to one O(3), four equivalent O(1), and four equivalent O(2) atoms. Cu(1) is bonded in a square co-planar geometry to four equivalent O(2) atoms. Tl(1) is bonded in a 5-coordinate geometry to one O(1) and four equivalent O(3) atoms. There are three 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 four equivalent Ba(1) and two equivalent Cu(1) atoms to form distorted OBa4Cu2 octahedra that share corners with two equivalent O(2)Ba4Cu2 octahedra, corners with four equivalent O(3)BaTl4 square pyramids, edges with two equivalent O(2)Ba4Cu2 octahedra, and faces with four equivalent O(2)Ba4Cu2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to one Ba(1) and four equivalent Tl(1) atoms to form distorted OBaTl4 square pyramids that share corners with four equivalent O(2)Ba4Cu2 octahedra, corners with six equivalent O(3)BaTl4 square pyramids, and edges with three equivalent O(3)BaTl4 square pyramids. The corner-sharing octahedral tilt angles range from 43-47°. is represented by the CIF file [CIF]
data_Ba2Tl2CuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.906
_cell_length_b   3.906
_cell_length_c   12.263
_cell_angle_alpha   81.193
_cell_angle_beta   80.644
_cell_angle_gamma   90.508
_symmetry_Int_Tables_number   1
_cell_volume   182.284
_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  0.421  0.162  1.0
  Ba  Ba1  1  0.583  0.579  0.838  1.0
  Tl  Tl2  1  0.777  0.820  0.403  1.0
  Tl  Tl3  1  0.223  0.180  0.597  1.0
  Cu  Cu4  1  0.000  0.000  0.000  1.0
  O  O5  1  0.887  0.879  0.234  1.0
  O  O6  1  0.113  0.121  0.766  1.0
  O  O7  1  0.000  0.500  0.000  1.0
  O  O8  1  0.500  0.000  0.000  1.0
  O  O9  1  0.690  0.732  0.578  1.0
  O  O10  1  0.310  0.268  0.422  1.0
[/CIF]
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