The structure described by Ba3SrCu2HgTl2O10 crystallizes in the tetragonal I4mm space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(2), four equivalent O(6), and four equivalent O(8) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to four equivalent O(3) and four equivalent O(5) atoms. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to four equivalent O(4) and four equivalent O(6) atoms. Sr(1) is bonded in a 9-coordinate geometry to one O(1), four equivalent O(5), and four equivalent O(7) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(7) and four equivalent O(5) atoms to form corner-sharing CuO5 square pyramids. In the second Cu site, Cu(2) is bonded in a rectangular see-saw-like geometry to four equivalent O(6) atoms. Hg(1) is bonded in a linear geometry to one O(3) and one O(4) atom. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a distorted linear geometry to one O(2), one O(7), and four equivalent O(1) atoms. In the second Tl site, Tl(2) is bonded in a distorted linear geometry to one O(1), one O(8), and four equivalent O(2) atoms. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Sr(1), one Tl(2), and four equivalent Tl(1) atoms. In the second O site, O(2) is bonded to one Ba(1), one Tl(1), and four equivalent Tl(2) atoms to form distorted OBaTl5 octahedra that share corners with four equivalent O(6)Ba4Cu2 octahedra, corners with four equivalent O(2)BaTl5 octahedra, and edges with four equivalent O(2)BaTl5 octahedra. The corner-sharing octahedral tilt angles range from 8-45°. In the third O site, O(3) is bonded in a 5-coordinate geometry to four equivalent Ba(2) and one Hg(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to four equivalent Ba(3) and one Hg(1) atom. In the fifth O site, O(5) is bonded to two equivalent Ba(2), two equivalent Sr(1), and two equivalent Cu(1) atoms to form a mixture of distorted corner, edge, and face-sharing OBa2Sr2Cu2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the sixth O site, O(6) is bonded to two equivalent Ba(1), two equivalent Ba(3), and two equivalent Cu(2) atoms to form distorted OBa4Cu2 octahedra that share corners with two equivalent O(6)Ba4Cu2 octahedra, corners with two equivalent O(2)BaTl5 octahedra, edges with two equivalent O(6)Ba4Cu2 octahedra, and faces with four equivalent O(6)Ba4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 3-45°. In the seventh O site, O(7) is bonded in a 6-coordinate geometry to four equivalent Sr(1), one Cu(1), and one Tl(1) atom. In the eighth O site, O(8) is bonded in a 1-coordinate geometry to four equivalent Ba(1) and one Tl(2) atom. is represented by the CIF file [CIF]
data_Ba3SrTl2Cu2HgO10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   21.666
_cell_length_b   21.666
_cell_length_c   21.666
_cell_angle_alpha   169.671
_cell_angle_beta   169.671
_cell_angle_gamma   14.628
_symmetry_Int_Tables_number   1
_cell_volume   326.964
_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  0.658  0.658  0.000  1.0
  Ba  Ba1  1  0.430  0.430  0.000  1.0
  Ba  Ba2  1  0.569  0.569  0.000  1.0
  Sr  Sr3  1  0.344  0.344  0.000  1.0
  Tl  Tl4  1  0.778  0.778  0.000  1.0
  Tl  Tl5  1  0.224  0.224  0.000  1.0
  Cu  Cu6  1  0.884  0.884  0.000  1.0
  Cu  Cu7  1  0.114  0.114  0.000  1.0
  Hg  Hg8  1  1.000  1.000  0.000  1.0
  O  O9  1  0.273  0.273  0.000  1.0
  O  O10  1  0.729  0.729  0.000  1.0
  O  O11  1  0.953  0.953  0.000  1.0
  O  O12  1  0.047  0.047  0.000  1.0
  O  O13  1  0.385  0.885  0.500  1.0
  O  O14  1  0.885  0.385  0.500  1.0
  O  O15  1  0.613  0.113  0.500  1.0
  O  O16  1  0.113  0.613  0.500  1.0
  O  O17  1  0.825  0.825  0.000  1.0
  O  O18  1  0.177  0.177  0.000  1.0
[/CIF]
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The structure described by Ba3SrCu2HgTl2O10 crystallizes in the tetragonal I4mm space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(2), four equivalent O(6), and four equivalent O(8) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to four equivalent O(3) and four equivalent O(5) atoms. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to four equivalent O(4) and four equivalent O(6) atoms. Sr(1) is bonded in a 9-coordinate geometry to one O(1), four equivalent O(5), and four equivalent O(7) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(7) and four equivalent O(5) atoms to form corner-sharing CuO5 square pyramids. In the second Cu site, Cu(2) is bonded in a rectangular see-saw-like geometry to four equivalent O(6) atoms. Hg(1) is bonded in a linear geometry to one O(3) and one O(4) atom. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a distorted linear geometry to one O(2), one O(7), and four equivalent O(1) atoms. In the second Tl site, Tl(2) is bonded in a distorted linear geometry to one O(1), one O(8), and four equivalent O(2) atoms. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Sr(1), one Tl(2), and four equivalent Tl(1) atoms. In the second O site, O(2) is bonded to one Ba(1), one Tl(1), and four equivalent Tl(2) atoms to form distorted OBaTl5 octahedra that share corners with four equivalent O(6)Ba4Cu2 octahedra, corners with four equivalent O(2)BaTl5 octahedra, and edges with four equivalent O(2)BaTl5 octahedra. The corner-sharing octahedral tilt angles range from 8-45°. In the third O site, O(3) is bonded in a 5-coordinate geometry to four equivalent Ba(2) and one Hg(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to four equivalent Ba(3) and one Hg(1) atom. In the fifth O site, O(5) is bonded to two equivalent Ba(2), two equivalent Sr(1), and two equivalent Cu(1) atoms to form a mixture of distorted corner, edge, and face-sharing OBa2Sr2Cu2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the sixth O site, O(6) is bonded to two equivalent Ba(1), two equivalent Ba(3), and two equivalent Cu(2) atoms to form distorted OBa4Cu2 octahedra that share corners with two equivalent O(6)Ba4Cu2 octahedra, corners with two equivalent O(2)BaTl5 octahedra, edges with two equivalent O(6)Ba4Cu2 octahedra, and faces with four equivalent O(6)Ba4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 3-45°. In the seventh O site, O(7) is bonded in a 6-coordinate geometry to four equivalent Sr(1), one Cu(1), and one Tl(1) atom. In the eighth O site, O(8) is bonded in a 1-coordinate geometry to four equivalent Ba(1) and one Tl(2) atom. is represented by the CIF file [CIF]
data_Ba3SrTl2Cu2HgO10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   21.666
_cell_length_b   21.666
_cell_length_c   21.666
_cell_angle_alpha   169.671
_cell_angle_beta   169.671
_cell_angle_gamma   14.628
_symmetry_Int_Tables_number   1
_cell_volume   326.964
_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  0.658  0.658  0.000  1.0
  Ba  Ba1  1  0.430  0.430  0.000  1.0
  Ba  Ba2  1  0.569  0.569  0.000  1.0
  Sr  Sr3  1  0.344  0.344  0.000  1.0
  Tl  Tl4  1  0.778  0.778  0.000  1.0
  Tl  Tl5  1  0.224  0.224  0.000  1.0
  Cu  Cu6  1  0.884  0.884  0.000  1.0
  Cu  Cu7  1  0.114  0.114  0.000  1.0
  Hg  Hg8  1  1.000  1.000  0.000  1.0
  O  O9  1  0.273  0.273  0.000  1.0
  O  O10  1  0.729  0.729  0.000  1.0
  O  O11  1  0.953  0.953  0.000  1.0
  O  O12  1  0.047  0.047  0.000  1.0
  O  O13  1  0.385  0.885  0.500  1.0
  O  O14  1  0.885  0.385  0.500  1.0
  O  O15  1  0.613  0.113  0.500  1.0
  O  O16  1  0.113  0.613  0.500  1.0
  O  O17  1  0.825  0.825  0.000  1.0
  O  O18  1  0.177  0.177  0.000  1.0
[/CIF]
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