The compound described by Ba4Cu2HgTl2O10 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 one O(3), four equivalent O(1), and four equivalent O(4) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. Cu(1) is bonded in a rectangular see-saw-like geometry to four equivalent O(1) atoms. Hg(1) is bonded in a linear geometry to two equivalent O(2) atoms. Tl(1) is bonded in a distorted linear geometry to one O(3) and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Cu(1) atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second O site, O(2) is bonded in a 5-coordinate geometry to four equivalent Ba(2) and one Hg(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(1) and one Tl(1) atom. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to four equivalent Ba(1) and one Tl(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba4Tl2Cu2HgO10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   21.938
_cell_length_b   21.938
_cell_length_c   21.938
_cell_angle_alpha   169.747
_cell_angle_beta   169.747
_cell_angle_gamma   14.520
_symmetry_Int_Tables_number   1
_cell_volume   334.537
_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  0.342  0.342  0.000  1.0
  Ba  Ba1  1  0.569  0.569  0.000  1.0
  Ba  Ba2  1  0.431  0.431  0.000  1.0
  Ba  Ba3  1  0.658  0.658  0.000  1.0
  Tl  Tl4  1  0.224  0.224  0.000  1.0
  Tl  Tl5  1  0.776  0.776  0.000  1.0
  Cu  Cu6  1  0.114  0.114  0.000  1.0
  Cu  Cu7  1  0.886  0.886  0.000  1.0
  Hg  Hg8  1  0.000  0.000  0.000  1.0
  O  O9  1  0.387  0.887  0.500  1.0
  O  O10  1  0.954  0.954  0.000  1.0
  O  O11  1  0.728  0.728  0.000  1.0
  O  O12  1  0.046  0.046  0.000  1.0
  O  O13  1  0.823  0.823  0.000  1.0
  O  O14  1  0.613  0.113  0.500  1.0
  O  O15  1  0.887  0.387  0.500  1.0
  O  O16  1  0.272  0.272  0.000  1.0
  O  O17  1  0.177  0.177  0.000  1.0
  O  O18  1  0.113  0.613  0.500  1.0
[/CIF]
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The compound described by Ba4Cu2HgTl2O10 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 one O(3), four equivalent O(1), and four equivalent O(4) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. Cu(1) is bonded in a rectangular see-saw-like geometry to four equivalent O(1) atoms. Hg(1) is bonded in a linear geometry to two equivalent O(2) atoms. Tl(1) is bonded in a distorted linear geometry to one O(3) and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Cu(1) atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second O site, O(2) is bonded in a 5-coordinate geometry to four equivalent Ba(2) and one Hg(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(1) and one Tl(1) atom. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to four equivalent Ba(1) and one Tl(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba4Tl2Cu2HgO10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   21.938
_cell_length_b   21.938
_cell_length_c   21.938
_cell_angle_alpha   169.747
_cell_angle_beta   169.747
_cell_angle_gamma   14.520
_symmetry_Int_Tables_number   1
_cell_volume   334.537
_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  0.342  0.342  0.000  1.0
  Ba  Ba1  1  0.569  0.569  0.000  1.0
  Ba  Ba2  1  0.431  0.431  0.000  1.0
  Ba  Ba3  1  0.658  0.658  0.000  1.0
  Tl  Tl4  1  0.224  0.224  0.000  1.0
  Tl  Tl5  1  0.776  0.776  0.000  1.0
  Cu  Cu6  1  0.114  0.114  0.000  1.0
  Cu  Cu7  1  0.886  0.886  0.000  1.0
  Hg  Hg8  1  0.000  0.000  0.000  1.0
  O  O9  1  0.387  0.887  0.500  1.0
  O  O10  1  0.954  0.954  0.000  1.0
  O  O11  1  0.728  0.728  0.000  1.0
  O  O12  1  0.046  0.046  0.000  1.0
  O  O13  1  0.823  0.823  0.000  1.0
  O  O14  1  0.613  0.113  0.500  1.0
  O  O15  1  0.887  0.387  0.500  1.0
  O  O16  1  0.272  0.272  0.000  1.0
  O  O17  1  0.177  0.177  0.000  1.0
  O  O18  1  0.113  0.613  0.500  1.0
[/CIF]
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