The material described by Ba2Cu2HgTl2O8 crystallizes in the tetragonal I4mm 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(5) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one O(4), four equivalent O(2), and four equivalent O(6) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(5) and four equivalent O(1) atoms to form corner-sharing CuO5 square pyramids. In the second Cu site, Cu(2) is bonded to one O(6) and four equivalent O(2) atoms to form distorted corner-sharing CuO5 square pyramids. Hg(1) is bonded in a linear geometry to one O(4) and one O(5) atom. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a distorted linear geometry to one O(3), one O(6), and four equivalent O(4) atoms. In the second Tl site, Tl(2) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Cu(1), and two equivalent Tl(2) atoms. In the second O site, O(2) is bonded to two equivalent Ba(2), two equivalent Cu(2), and two equivalent Tl(2) atoms to form distorted OBa2Tl2Cu2 octahedra that share corners with two equivalent O(2)Ba2Tl2Cu2 octahedra, corners with two equivalent O(4)BaTl4Hg octahedra, edges with two equivalent O(2)Ba2Tl2Cu2 octahedra, and faces with four equivalent O(2)Ba2Tl2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 8-42°. In the third O site, O(3) is bonded in a distorted linear geometry to one Ba(1) and one Tl(1) atom. In the fourth O site, O(4) is bonded to one Ba(2), one Hg(1), and four equivalent Tl(1) atoms to form distorted OBaTl4Hg octahedra that share  a cornercorner with one O(5)Ba4CuHg octahedra, corners with four equivalent O(2)Ba2Tl2Cu2 octahedra, corners with four equivalent O(4)BaTl4Hg octahedra, and edges with four equivalent O(4)BaTl4Hg octahedra. The corner-sharing octahedral tilt angles range from 0-42°. In the fifth O site, O(5) is bonded to four equivalent Ba(1), one Cu(1), and one Hg(1) atom to form OBa4CuHg octahedra that share  a cornercorner with one O(4)BaTl4Hg octahedra, corners with four equivalent O(5)Ba4CuHg octahedra, and edges with four equivalent O(5)Ba4CuHg octahedra. The corner-sharing octahedral tilt angles range from 0-16°. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to four equivalent Ba(2), one Cu(2), and one Tl(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2Tl2Cu2HgO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.078
_cell_length_b   15.078
_cell_length_c   15.078
_cell_angle_alpha   165.092
_cell_angle_beta   165.092
_cell_angle_gamma   21.143
_symmetry_Int_Tables_number   1
_cell_volume   226.857
_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  0.373  0.373  0.000  1.0
  Ba  Ba1  1  0.624  0.624  0.000  1.0
  Tl  Tl2  1  0.214  0.214  0.000  1.0
  Tl  Tl3  1  0.499  0.499  0.000  1.0
  Cu  Cu4  1  0.943  0.943  0.000  1.0
  Cu  Cu5  1  0.056  0.056  0.000  1.0
  Hg  Hg6  1  0.788  0.788  0.000  1.0
  O  O7  1  0.450  0.950  0.500  1.0
  O  O8  1  0.950  0.450  0.500  1.0
  O  O9  1  0.551  0.051  0.500  1.0
  O  O10  1  0.051  0.551  0.500  1.0
  O  O11  1  0.282  0.282  0.000  1.0
  O  O12  1  0.715  0.715  0.000  1.0
  O  O13  1  0.860  0.860  0.000  1.0
  O  O14  1  0.144  0.144  0.000  1.0
[/CIF]
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The material described by Ba2Cu2HgTl2O8 crystallizes in the tetragonal I4mm 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(5) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one O(4), four equivalent O(2), and four equivalent O(6) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(5) and four equivalent O(1) atoms to form corner-sharing CuO5 square pyramids. In the second Cu site, Cu(2) is bonded to one O(6) and four equivalent O(2) atoms to form distorted corner-sharing CuO5 square pyramids. Hg(1) is bonded in a linear geometry to one O(4) and one O(5) atom. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a distorted linear geometry to one O(3), one O(6), and four equivalent O(4) atoms. In the second Tl site, Tl(2) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Cu(1), and two equivalent Tl(2) atoms. In the second O site, O(2) is bonded to two equivalent Ba(2), two equivalent Cu(2), and two equivalent Tl(2) atoms to form distorted OBa2Tl2Cu2 octahedra that share corners with two equivalent O(2)Ba2Tl2Cu2 octahedra, corners with two equivalent O(4)BaTl4Hg octahedra, edges with two equivalent O(2)Ba2Tl2Cu2 octahedra, and faces with four equivalent O(2)Ba2Tl2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 8-42°. In the third O site, O(3) is bonded in a distorted linear geometry to one Ba(1) and one Tl(1) atom. In the fourth O site, O(4) is bonded to one Ba(2), one Hg(1), and four equivalent Tl(1) atoms to form distorted OBaTl4Hg octahedra that share  a cornercorner with one O(5)Ba4CuHg octahedra, corners with four equivalent O(2)Ba2Tl2Cu2 octahedra, corners with four equivalent O(4)BaTl4Hg octahedra, and edges with four equivalent O(4)BaTl4Hg octahedra. The corner-sharing octahedral tilt angles range from 0-42°. In the fifth O site, O(5) is bonded to four equivalent Ba(1), one Cu(1), and one Hg(1) atom to form OBa4CuHg octahedra that share  a cornercorner with one O(4)BaTl4Hg octahedra, corners with four equivalent O(5)Ba4CuHg octahedra, and edges with four equivalent O(5)Ba4CuHg octahedra. The corner-sharing octahedral tilt angles range from 0-16°. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to four equivalent Ba(2), one Cu(2), and one Tl(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2Tl2Cu2HgO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.078
_cell_length_b   15.078
_cell_length_c   15.078
_cell_angle_alpha   165.092
_cell_angle_beta   165.092
_cell_angle_gamma   21.143
_symmetry_Int_Tables_number   1
_cell_volume   226.857
_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  0.373  0.373  0.000  1.0
  Ba  Ba1  1  0.624  0.624  0.000  1.0
  Tl  Tl2  1  0.214  0.214  0.000  1.0
  Tl  Tl3  1  0.499  0.499  0.000  1.0
  Cu  Cu4  1  0.943  0.943  0.000  1.0
  Cu  Cu5  1  0.056  0.056  0.000  1.0
  Hg  Hg6  1  0.788  0.788  0.000  1.0
  O  O7  1  0.450  0.950  0.500  1.0
  O  O8  1  0.950  0.450  0.500  1.0
  O  O9  1  0.551  0.051  0.500  1.0
  O  O10  1  0.051  0.551  0.500  1.0
  O  O11  1  0.282  0.282  0.000  1.0
  O  O12  1  0.715  0.715  0.000  1.0
  O  O13  1  0.860  0.860  0.000  1.0
  O  O14  1  0.144  0.144  0.000  1.0
[/CIF]
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