The material structure described by Ba3Tl2O5Cl2 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to four equivalent O(1) and five equivalent Cl(1) atoms. In the second Ba site, Ba(2) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Ba(2)O12 cuboctahedra, and faces with eight equivalent Tl(1)ClO5 square pyramids. Tl(1) is bonded to one O(2), four equivalent O(1), and one Cl(1) atom to form distorted TlClO5 square pyramids that share corners with five equivalent Tl(1)ClO5 square pyramids and faces with four equivalent Ba(2)O12 cuboctahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Tl(1) atoms. In the second O site, O(2) is bonded to four equivalent Ba(2) and two equivalent Tl(1) atoms to form a mixture of distorted edge and corner-sharing OBa4Tl2 octahedra. The corner-sharing octahedra are not tilted. Cl(1) is bonded in a 6-coordinate geometry to five equivalent Ba(1) and one Tl(1) atom. is represented by the CIF card [CIF]
data_Ba3Tl2Cl2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.321
_cell_length_b   13.321
_cell_length_c   13.321
_cell_angle_alpha   160.922
_cell_angle_beta   160.922
_cell_angle_gamma   27.108
_symmetry_Int_Tables_number   1
_cell_volume   252.439
_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  0.162  0.162  0.000  1.0
  Ba  Ba1  1  0.838  0.838  0.000  1.0
  Ba  Ba2  1  0.000  0.000  0.000  1.0
  Tl  Tl3  1  0.415  0.415  0.000  1.0
  Tl  Tl4  1  0.585  0.585  0.000  1.0
  Cl  Cl5  1  0.706  0.706  0.000  1.0
  Cl  Cl6  1  0.294  0.294  0.000  1.0
  O  O7  1  0.597  0.097  0.500  1.0
  O  O8  1  0.403  0.903  0.500  1.0
  O  O9  1  0.097  0.597  0.500  1.0
  O  O10  1  0.903  0.403  0.500  1.0
  O  O11  1  0.500  0.500  0.000  1.0
[/CIF]
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The material structure described by Ba3Tl2O5Cl2 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to four equivalent O(1) and five equivalent Cl(1) atoms. In the second Ba site, Ba(2) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Ba(2)O12 cuboctahedra, and faces with eight equivalent Tl(1)ClO5 square pyramids. Tl(1) is bonded to one O(2), four equivalent O(1), and one Cl(1) atom to form distorted TlClO5 square pyramids that share corners with five equivalent Tl(1)ClO5 square pyramids and faces with four equivalent Ba(2)O12 cuboctahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Tl(1) atoms. In the second O site, O(2) is bonded to four equivalent Ba(2) and two equivalent Tl(1) atoms to form a mixture of distorted edge and corner-sharing OBa4Tl2 octahedra. The corner-sharing octahedra are not tilted. Cl(1) is bonded in a 6-coordinate geometry to five equivalent Ba(1) and one Tl(1) atom. is represented by the CIF card [CIF]
data_Ba3Tl2Cl2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.321
_cell_length_b   13.321
_cell_length_c   13.321
_cell_angle_alpha   160.922
_cell_angle_beta   160.922
_cell_angle_gamma   27.108
_symmetry_Int_Tables_number   1
_cell_volume   252.439
_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  0.162  0.162  0.000  1.0
  Ba  Ba1  1  0.838  0.838  0.000  1.0
  Ba  Ba2  1  0.000  0.000  0.000  1.0
  Tl  Tl3  1  0.415  0.415  0.000  1.0
  Tl  Tl4  1  0.585  0.585  0.000  1.0
  Cl  Cl5  1  0.706  0.706  0.000  1.0
  Cl  Cl6  1  0.294  0.294  0.000  1.0
  O  O7  1  0.597  0.097  0.500  1.0
  O  O8  1  0.403  0.903  0.500  1.0
  O  O9  1  0.097  0.597  0.500  1.0
  O  O10  1  0.903  0.403  0.500  1.0
  O  O11  1  0.500  0.500  0.000  1.0
[/CIF]
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