The material described by Ba(HgTl)2 crystallizes in the tetragonal P4_2/mnm space group. Ba(1) is bonded in a 12-coordinate geometry to four equivalent Hg(1), five equivalent Hg(2), and six equivalent Tl(1) atoms. There are two inequivalent Hg sites. In the first Hg site, Hg(2) is bonded in a 10-coordinate geometry to five equivalent Ba(1), one Hg(2), two equivalent Hg(1), and two equivalent Tl(1) atoms. In the second Hg site, Hg(1) is bonded in a 8-coordinate geometry to four equivalent Ba(1), two equivalent Hg(2), and two equivalent Tl(1) atoms. Tl(1) is bonded in a 10-coordinate geometry to three equivalent Ba(1), one Hg(1), one Hg(2), and five equivalent Tl(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba(TlHg)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.093
_cell_length_b   11.093
_cell_length_c   5.210
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   641.013
_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  0.852  0.148  0.000  1.0
  Ba  Ba1  1  0.648  0.648  0.500  1.0
  Ba  Ba2  1  0.352  0.352  0.500  1.0
  Ba  Ba3  1  0.148  0.852  0.000  1.0
  Tl  Tl4  1  0.529  0.859  0.000  1.0
  Tl  Tl5  1  0.471  0.141  0.000  1.0
  Tl  Tl6  1  0.641  0.029  0.500  1.0
  Tl  Tl7  1  0.359  0.971  0.500  1.0
  Tl  Tl8  1  0.859  0.529  0.000  1.0
  Tl  Tl9  1  0.029  0.641  0.500  1.0
  Tl  Tl10  1  0.971  0.359  0.500  1.0
  Tl  Tl11  1  0.141  0.471  0.000  1.0
  Hg  Hg12  1  0.812  0.812  0.000  1.0
  Hg  Hg13  1  0.312  0.688  0.500  1.0
  Hg  Hg14  1  0.688  0.312  0.500  1.0
  Hg  Hg15  1  0.188  0.188  0.000  1.0
  Hg  Hg16  1  0.405  0.595  0.000  1.0
  Hg  Hg17  1  0.095  0.095  0.500  1.0
  Hg  Hg18  1  0.905  0.905  0.500  1.0
  Hg  Hg19  1  0.595  0.405  0.000  1.0
[/CIF]
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The material described by Ba(HgTl)2 crystallizes in the tetragonal P4_2/mnm space group. Ba(1) is bonded in a 12-coordinate geometry to four equivalent Hg(1), five equivalent Hg(2), and six equivalent Tl(1) atoms. There are two inequivalent Hg sites. In the first Hg site, Hg(2) is bonded in a 10-coordinate geometry to five equivalent Ba(1), one Hg(2), two equivalent Hg(1), and two equivalent Tl(1) atoms. In the second Hg site, Hg(1) is bonded in a 8-coordinate geometry to four equivalent Ba(1), two equivalent Hg(2), and two equivalent Tl(1) atoms. Tl(1) is bonded in a 10-coordinate geometry to three equivalent Ba(1), one Hg(1), one Hg(2), and five equivalent Tl(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba(TlHg)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.093
_cell_length_b   11.093
_cell_length_c   5.210
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   641.013
_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  0.852  0.148  0.000  1.0
  Ba  Ba1  1  0.648  0.648  0.500  1.0
  Ba  Ba2  1  0.352  0.352  0.500  1.0
  Ba  Ba3  1  0.148  0.852  0.000  1.0
  Tl  Tl4  1  0.529  0.859  0.000  1.0
  Tl  Tl5  1  0.471  0.141  0.000  1.0
  Tl  Tl6  1  0.641  0.029  0.500  1.0
  Tl  Tl7  1  0.359  0.971  0.500  1.0
  Tl  Tl8  1  0.859  0.529  0.000  1.0
  Tl  Tl9  1  0.029  0.641  0.500  1.0
  Tl  Tl10  1  0.971  0.359  0.500  1.0
  Tl  Tl11  1  0.141  0.471  0.000  1.0
  Hg  Hg12  1  0.812  0.812  0.000  1.0
  Hg  Hg13  1  0.312  0.688  0.500  1.0
  Hg  Hg14  1  0.688  0.312  0.500  1.0
  Hg  Hg15  1  0.188  0.188  0.000  1.0
  Hg  Hg16  1  0.405  0.595  0.000  1.0
  Hg  Hg17  1  0.095  0.095  0.500  1.0
  Hg  Hg18  1  0.905  0.905  0.500  1.0
  Hg  Hg19  1  0.595  0.405  0.000  1.0
[/CIF]
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