The compound described by BaCu2(HgO2)2 crystallizes in the tetragonal P4/nbm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. In the second Ba site, Ba(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a linear geometry to two equivalent O(1) atoms. In the second Cu site, Cu(1) is bonded in a linear geometry to two equivalent O(1) atoms. In the third Cu site, Cu(1) is bonded in a linear geometry to two equivalent O(1) atoms. There are three inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a linear geometry to two equivalent O(1) atoms. In the second Hg site, Hg(1) is bonded in a linear geometry to two equivalent O(1) atoms. In the third Hg site, Hg(1) is bonded in a linear geometry to two equivalent O(1) atoms. O(1) is bonded in a 4-coordinate geometry to two Ba(1,1); one Cu(1); and one Hg(1) atom. is represented by the CIF file [CIF]
data_BaCu2(HgO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.962
_cell_length_b   6.962
_cell_length_c   6.637
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   321.725
_cell_formula_units_Z   2
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  0.000  0.000  0.000  1.0
  Ba  Ba1  1  0.500  0.500  0.000  1.0
  Cu  Cu2  1  0.750  0.250  0.500  1.0
  Cu  Cu3  1  0.250  0.750  0.500  1.0
  Cu  Cu4  1  0.750  0.750  0.500  1.0
  Cu  Cu5  1  0.250  0.250  0.500  1.0
  Hg  Hg6  1  0.500  0.000  0.759  1.0
  Hg  Hg7  1  0.500  0.000  0.241  1.0
  Hg  Hg8  1  0.000  0.500  0.241  1.0
  Hg  Hg9  1  0.000  0.500  0.759  1.0
  O  O10  1  0.789  0.289  0.772  1.0
  O  O11  1  0.711  0.211  0.228  1.0
  O  O12  1  0.211  0.711  0.772  1.0
  O  O13  1  0.289  0.789  0.228  1.0
  O  O14  1  0.289  0.211  0.772  1.0
  O  O15  1  0.789  0.711  0.228  1.0
  O  O16  1  0.211  0.289  0.228  1.0
  O  O17  1  0.711  0.789  0.772  1.0
[/CIF]
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The compound described by BaCu2(HgO2)2 crystallizes in the tetragonal P4/nbm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. In the second Ba site, Ba(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a linear geometry to two equivalent O(1) atoms. In the second Cu site, Cu(1) is bonded in a linear geometry to two equivalent O(1) atoms. In the third Cu site, Cu(1) is bonded in a linear geometry to two equivalent O(1) atoms. There are three inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a linear geometry to two equivalent O(1) atoms. In the second Hg site, Hg(1) is bonded in a linear geometry to two equivalent O(1) atoms. In the third Hg site, Hg(1) is bonded in a linear geometry to two equivalent O(1) atoms. O(1) is bonded in a 4-coordinate geometry to two Ba(1,1); one Cu(1); and one Hg(1) atom. is represented by the CIF file [CIF]
data_BaCu2(HgO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.962
_cell_length_b   6.962
_cell_length_c   6.637
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   321.725
_cell_formula_units_Z   2
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  0.000  0.000  0.000  1.0
  Ba  Ba1  1  0.500  0.500  0.000  1.0
  Cu  Cu2  1  0.750  0.250  0.500  1.0
  Cu  Cu3  1  0.250  0.750  0.500  1.0
  Cu  Cu4  1  0.750  0.750  0.500  1.0
  Cu  Cu5  1  0.250  0.250  0.500  1.0
  Hg  Hg6  1  0.500  0.000  0.759  1.0
  Hg  Hg7  1  0.500  0.000  0.241  1.0
  Hg  Hg8  1  0.000  0.500  0.241  1.0
  Hg  Hg9  1  0.000  0.500  0.759  1.0
  O  O10  1  0.789  0.289  0.772  1.0
  O  O11  1  0.711  0.211  0.228  1.0
  O  O12  1  0.211  0.711  0.772  1.0
  O  O13  1  0.289  0.789  0.228  1.0
  O  O14  1  0.289  0.211  0.772  1.0
  O  O15  1  0.789  0.711  0.228  1.0
  O  O16  1  0.211  0.289  0.228  1.0
  O  O17  1  0.711  0.789  0.772  1.0
[/CIF]
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