The structure described by HgBa2CaCu2O6 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. Ca(1) is bonded in a body-centered cubic geometry to eight equivalent O(2) atoms. Cu(1) is bonded in a rectangular see-saw-like geometry to four equivalent O(2) atoms. Hg(1) is bonded in a linear geometry to two equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to four equivalent Ba(1) and one Hg(1) atom. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent Ca(1), and two equivalent Cu(1) atoms to form a mixture of distorted edge, corner, and face-sharing OBa2Ca2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-67°. is represented by the CIF card [CIF]
data_Ba2CaCu2HgO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.905
_cell_length_b   3.905
_cell_length_c   13.059
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   199.114
_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  0.500  0.500  0.230  1.0
  Ba  Ba1  1  0.500  0.500  0.770  1.0
  Ca  Ca2  1  0.500  0.500  0.500  1.0
  Cu  Cu3  1  0.000  0.000  0.385  1.0
  Cu  Cu4  1  0.000  0.000  0.615  1.0
  Hg  Hg5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.000  0.000  0.846  1.0
  O  O7  1  0.000  0.000  0.154  1.0
  O  O8  1  0.500  0.000  0.621  1.0
  O  O9  1  0.000  0.500  0.621  1.0
  O  O10  1  0.500  0.000  0.379  1.0
  O  O11  1  0.000  0.500  0.379  1.0
[/CIF]
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The structure described by HgBa2CaCu2O6 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. Ca(1) is bonded in a body-centered cubic geometry to eight equivalent O(2) atoms. Cu(1) is bonded in a rectangular see-saw-like geometry to four equivalent O(2) atoms. Hg(1) is bonded in a linear geometry to two equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to four equivalent Ba(1) and one Hg(1) atom. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent Ca(1), and two equivalent Cu(1) atoms to form a mixture of distorted edge, corner, and face-sharing OBa2Ca2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-67°. is represented by the CIF card [CIF]
data_Ba2CaCu2HgO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.905
_cell_length_b   3.905
_cell_length_c   13.059
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   199.114
_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  0.500  0.500  0.230  1.0
  Ba  Ba1  1  0.500  0.500  0.770  1.0
  Ca  Ca2  1  0.500  0.500  0.500  1.0
  Cu  Cu3  1  0.000  0.000  0.385  1.0
  Cu  Cu4  1  0.000  0.000  0.615  1.0
  Hg  Hg5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.000  0.000  0.846  1.0
  O  O7  1  0.000  0.000  0.154  1.0
  O  O8  1  0.500  0.000  0.621  1.0
  O  O9  1  0.000  0.500  0.621  1.0
  O  O10  1  0.500  0.000  0.379  1.0
  O  O11  1  0.000  0.500  0.379  1.0
[/CIF]
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