The crystal structure described by Tl2BaO4 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to one O(4), two equivalent O(1), and three equivalent O(3) atoms to form a mixture of corner and edge-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles range from 50-61°. In the second Tl site, Tl(2) is bonded to one O(1), two equivalent O(4), and three equivalent O(2) atoms to form a mixture of corner and edge-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles range from 50-61°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), one Tl(2), and two equivalent Tl(1) atoms to form a mixture of distorted corner and edge-sharing OBa2Tl3 trigonal bipyramids. In the second O site, O(2) is bonded to two equivalent Ba(1) and three equivalent Tl(2) atoms to form a mixture of distorted corner and edge-sharing OBa2Tl3 trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent Ba(1) and three equivalent Tl(1) atoms to form a mixture of corner and edge-sharing OBa2Tl3 square pyramids. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Tl(1), and two equivalent Tl(2) atoms. is represented by the CIF card [CIF]
data_BaTl2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.489
_cell_length_b   10.398
_cell_length_c   12.060
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   437.503
_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  0.750  0.245  0.651  1.0
  Ba  Ba1  1  0.250  0.255  0.151  1.0
  Ba  Ba2  1  0.750  0.745  0.849  1.0
  Ba  Ba3  1  0.250  0.755  0.349  1.0
  Tl  Tl4  1  0.750  0.078  0.392  1.0
  Tl  Tl5  1  0.750  0.074  0.892  1.0
  Tl  Tl6  1  0.250  0.426  0.392  1.0
  Tl  Tl7  1  0.250  0.422  0.892  1.0
  Tl  Tl8  1  0.750  0.578  0.108  1.0
  Tl  Tl9  1  0.750  0.574  0.608  1.0
  Tl  Tl10  1  0.250  0.926  0.108  1.0
  Tl  Tl11  1  0.250  0.922  0.608  1.0
  O  O12  1  0.250  0.021  0.281  1.0
  O  O13  1  0.750  0.077  0.075  1.0
  O  O14  1  0.250  0.119  0.517  1.0
  O  O15  1  0.250  0.208  0.836  1.0
  O  O16  1  0.750  0.292  0.336  1.0
  O  O17  1  0.750  0.381  0.017  1.0
  O  O18  1  0.250  0.423  0.575  1.0
  O  O19  1  0.750  0.479  0.781  1.0
  O  O20  1  0.250  0.521  0.219  1.0
  O  O21  1  0.750  0.577  0.425  1.0
  O  O22  1  0.250  0.619  0.983  1.0
  O  O23  1  0.250  0.708  0.664  1.0
  O  O24  1  0.750  0.792  0.164  1.0
  O  O25  1  0.750  0.881  0.483  1.0
  O  O26  1  0.250  0.923  0.925  1.0
  O  O27  1  0.750  0.979  0.719  1.0
[/CIF]
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The crystal structure described by Tl2BaO4 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to one O(4), two equivalent O(1), and three equivalent O(3) atoms to form a mixture of corner and edge-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles range from 50-61°. In the second Tl site, Tl(2) is bonded to one O(1), two equivalent O(4), and three equivalent O(2) atoms to form a mixture of corner and edge-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles range from 50-61°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), one Tl(2), and two equivalent Tl(1) atoms to form a mixture of distorted corner and edge-sharing OBa2Tl3 trigonal bipyramids. In the second O site, O(2) is bonded to two equivalent Ba(1) and three equivalent Tl(2) atoms to form a mixture of distorted corner and edge-sharing OBa2Tl3 trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent Ba(1) and three equivalent Tl(1) atoms to form a mixture of corner and edge-sharing OBa2Tl3 square pyramids. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Tl(1), and two equivalent Tl(2) atoms. is represented by the CIF card [CIF]
data_BaTl2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.489
_cell_length_b   10.398
_cell_length_c   12.060
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   437.503
_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  0.750  0.245  0.651  1.0
  Ba  Ba1  1  0.250  0.255  0.151  1.0
  Ba  Ba2  1  0.750  0.745  0.849  1.0
  Ba  Ba3  1  0.250  0.755  0.349  1.0
  Tl  Tl4  1  0.750  0.078  0.392  1.0
  Tl  Tl5  1  0.750  0.074  0.892  1.0
  Tl  Tl6  1  0.250  0.426  0.392  1.0
  Tl  Tl7  1  0.250  0.422  0.892  1.0
  Tl  Tl8  1  0.750  0.578  0.108  1.0
  Tl  Tl9  1  0.750  0.574  0.608  1.0
  Tl  Tl10  1  0.250  0.926  0.108  1.0
  Tl  Tl11  1  0.250  0.922  0.608  1.0
  O  O12  1  0.250  0.021  0.281  1.0
  O  O13  1  0.750  0.077  0.075  1.0
  O  O14  1  0.250  0.119  0.517  1.0
  O  O15  1  0.250  0.208  0.836  1.0
  O  O16  1  0.750  0.292  0.336  1.0
  O  O17  1  0.750  0.381  0.017  1.0
  O  O18  1  0.250  0.423  0.575  1.0
  O  O19  1  0.750  0.479  0.781  1.0
  O  O20  1  0.250  0.521  0.219  1.0
  O  O21  1  0.750  0.577  0.425  1.0
  O  O22  1  0.250  0.619  0.983  1.0
  O  O23  1  0.250  0.708  0.664  1.0
  O  O24  1  0.750  0.792  0.164  1.0
  O  O25  1  0.750  0.881  0.483  1.0
  O  O26  1  0.250  0.923  0.925  1.0
  O  O27  1  0.750  0.979  0.719  1.0
[/CIF]
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