The crystal structure described by Tl2Ba2O5 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 8-coordinate geometry to one O(1), three equivalent O(2), and four equivalent O(3) atoms. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form TlO6 octahedra that share corners with four equivalent Tl(1)O6 octahedra and corners with two equivalent Tl(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 11°. In the second Tl site, Tl(2) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form TlO4 tetrahedra that share corners with two equivalent Tl(1)O6 octahedra and corners with two equivalent Tl(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1) and two equivalent Tl(2) atoms to form distorted corner-sharing OBa2Tl2 tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ba(1), one Tl(1), and one Tl(2) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to four equivalent Ba(1) and two equivalent Tl(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2Tl2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.090
_cell_length_b   6.314
_cell_length_c   17.373
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   667.954
_cell_formula_units_Z   4
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  0.497  0.985  0.111  1.0
  Ba  Ba1  1  0.997  0.515  0.389  1.0
  Ba  Ba2  1  0.003  0.485  0.889  1.0
  Ba  Ba3  1  0.503  0.015  0.611  1.0
  Ba  Ba4  1  0.503  0.015  0.889  1.0
  Ba  Ba5  1  0.003  0.485  0.611  1.0
  Ba  Ba6  1  0.997  0.515  0.111  1.0
  Ba  Ba7  1  0.497  0.985  0.389  1.0
  Tl  Tl8  1  0.000  0.000  0.000  1.0
  Tl  Tl9  1  0.500  0.500  0.500  1.0
  Tl  Tl10  1  0.500  0.500  0.000  1.0
  Tl  Tl11  1  0.000  0.000  0.500  1.0
  Tl  Tl12  1  0.977  0.052  0.250  1.0
  Tl  Tl13  1  0.477  0.448  0.250  1.0
  Tl  Tl14  1  0.523  0.552  0.750  1.0
  Tl  Tl15  1  0.023  0.948  0.750  1.0
  O  O16  1  0.385  0.880  0.750  1.0
  O  O17  1  0.885  0.620  0.750  1.0
  O  O18  1  0.115  0.380  0.250  1.0
  O  O19  1  0.615  0.120  0.250  1.0
  O  O20  1  0.036  0.936  0.362  1.0
  O  O21  1  0.536  0.564  0.138  1.0
  O  O22  1  0.464  0.436  0.638  1.0
  O  O23  1  0.964  0.064  0.862  1.0
  O  O24  1  0.964  0.064  0.638  1.0
  O  O25  1  0.464  0.436  0.862  1.0
  O  O26  1  0.536  0.564  0.362  1.0
  O  O27  1  0.036  0.936  0.138  1.0
  O  O28  1  0.240  0.769  0.512  1.0
  O  O29  1  0.740  0.731  0.988  1.0
  O  O30  1  0.260  0.269  0.488  1.0
  O  O31  1  0.760  0.231  0.012  1.0
  O  O32  1  0.240  0.769  0.988  1.0
  O  O33  1  0.740  0.731  0.512  1.0
  O  O34  1  0.260  0.269  0.012  1.0
  O  O35  1  0.760  0.231  0.488  1.0
[/CIF]
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The crystal structure described by Tl2Ba2O5 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 8-coordinate geometry to one O(1), three equivalent O(2), and four equivalent O(3) atoms. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form TlO6 octahedra that share corners with four equivalent Tl(1)O6 octahedra and corners with two equivalent Tl(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 11°. In the second Tl site, Tl(2) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form TlO4 tetrahedra that share corners with two equivalent Tl(1)O6 octahedra and corners with two equivalent Tl(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1) and two equivalent Tl(2) atoms to form distorted corner-sharing OBa2Tl2 tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ba(1), one Tl(1), and one Tl(2) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to four equivalent Ba(1) and two equivalent Tl(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2Tl2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.090
_cell_length_b   6.314
_cell_length_c   17.373
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   667.954
_cell_formula_units_Z   4
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  0.497  0.985  0.111  1.0
  Ba  Ba1  1  0.997  0.515  0.389  1.0
  Ba  Ba2  1  0.003  0.485  0.889  1.0
  Ba  Ba3  1  0.503  0.015  0.611  1.0
  Ba  Ba4  1  0.503  0.015  0.889  1.0
  Ba  Ba5  1  0.003  0.485  0.611  1.0
  Ba  Ba6  1  0.997  0.515  0.111  1.0
  Ba  Ba7  1  0.497  0.985  0.389  1.0
  Tl  Tl8  1  0.000  0.000  0.000  1.0
  Tl  Tl9  1  0.500  0.500  0.500  1.0
  Tl  Tl10  1  0.500  0.500  0.000  1.0
  Tl  Tl11  1  0.000  0.000  0.500  1.0
  Tl  Tl12  1  0.977  0.052  0.250  1.0
  Tl  Tl13  1  0.477  0.448  0.250  1.0
  Tl  Tl14  1  0.523  0.552  0.750  1.0
  Tl  Tl15  1  0.023  0.948  0.750  1.0
  O  O16  1  0.385  0.880  0.750  1.0
  O  O17  1  0.885  0.620  0.750  1.0
  O  O18  1  0.115  0.380  0.250  1.0
  O  O19  1  0.615  0.120  0.250  1.0
  O  O20  1  0.036  0.936  0.362  1.0
  O  O21  1  0.536  0.564  0.138  1.0
  O  O22  1  0.464  0.436  0.638  1.0
  O  O23  1  0.964  0.064  0.862  1.0
  O  O24  1  0.964  0.064  0.638  1.0
  O  O25  1  0.464  0.436  0.862  1.0
  O  O26  1  0.536  0.564  0.362  1.0
  O  O27  1  0.036  0.936  0.138  1.0
  O  O28  1  0.240  0.769  0.512  1.0
  O  O29  1  0.740  0.731  0.988  1.0
  O  O30  1  0.260  0.269  0.488  1.0
  O  O31  1  0.760  0.231  0.012  1.0
  O  O32  1  0.240  0.769  0.988  1.0
  O  O33  1  0.740  0.731  0.512  1.0
  O  O34  1  0.260  0.269  0.012  1.0
  O  O35  1  0.760  0.231  0.488  1.0
[/CIF]
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