The compound described by Ba2GdCu2(HgO4)2 crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded in a 9-coordinate geometry to one O(2), four equivalent O(1), and four equivalent O(3) atoms. Gd(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. Cu(1) is bonded to one O(3) and four equivalent O(1) atoms to form corner-sharing CuO5 square pyramids. Hg(1) is bonded in a linear geometry to one O(2) and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Gd(1), and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to one Ba(1) and one Hg(1) atom. In the third O site, O(3) is bonded to four equivalent Ba(1), one Cu(1), and one Hg(1) atom to form a mixture of corner and edge-sharing OBa4CuHg octahedra. The corner-sharing octahedral tilt angles are 16°. is represented by the CIF file [CIF]
data_Ba2GdCu2(HgO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.990
_cell_length_b   14.990
_cell_length_c   14.990
_cell_angle_alpha   165.012
_cell_angle_beta   165.012
_cell_angle_gamma   21.257
_symmetry_Int_Tables_number   1
_cell_volume   225.221
_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  0.127  0.127  0.000  1.0
  Ba  Ba1  1  0.873  0.873  0.000  1.0
  Gd  Gd2  1  0.000  0.000  0.000  1.0
  Cu  Cu3  1  0.444  0.444  0.000  1.0
  Cu  Cu4  1  0.556  0.556  0.000  1.0
  Hg  Hg5  1  0.288  0.288  0.000  1.0
  Hg  Hg6  1  0.712  0.712  0.000  1.0
  O  O7  1  0.550  0.050  0.500  1.0
  O  O8  1  0.450  0.950  0.500  1.0
  O  O9  1  0.050  0.550  0.500  1.0
  O  O10  1  0.950  0.450  0.500  1.0
  O  O11  1  0.218  0.218  0.000  1.0
  O  O12  1  0.782  0.782  0.000  1.0
  O  O13  1  0.360  0.360  0.000  1.0
  O  O14  1  0.640  0.640  0.000  1.0
[/CIF]
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The compound described by Ba2GdCu2(HgO4)2 crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded in a 9-coordinate geometry to one O(2), four equivalent O(1), and four equivalent O(3) atoms. Gd(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. Cu(1) is bonded to one O(3) and four equivalent O(1) atoms to form corner-sharing CuO5 square pyramids. Hg(1) is bonded in a linear geometry to one O(2) and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Gd(1), and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to one Ba(1) and one Hg(1) atom. In the third O site, O(3) is bonded to four equivalent Ba(1), one Cu(1), and one Hg(1) atom to form a mixture of corner and edge-sharing OBa4CuHg octahedra. The corner-sharing octahedral tilt angles are 16°. is represented by the CIF file [CIF]
data_Ba2GdCu2(HgO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.990
_cell_length_b   14.990
_cell_length_c   14.990
_cell_angle_alpha   165.012
_cell_angle_beta   165.012
_cell_angle_gamma   21.257
_symmetry_Int_Tables_number   1
_cell_volume   225.221
_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  0.127  0.127  0.000  1.0
  Ba  Ba1  1  0.873  0.873  0.000  1.0
  Gd  Gd2  1  0.000  0.000  0.000  1.0
  Cu  Cu3  1  0.444  0.444  0.000  1.0
  Cu  Cu4  1  0.556  0.556  0.000  1.0
  Hg  Hg5  1  0.288  0.288  0.000  1.0
  Hg  Hg6  1  0.712  0.712  0.000  1.0
  O  O7  1  0.550  0.050  0.500  1.0
  O  O8  1  0.450  0.950  0.500  1.0
  O  O9  1  0.050  0.550  0.500  1.0
  O  O10  1  0.950  0.450  0.500  1.0
  O  O11  1  0.218  0.218  0.000  1.0
  O  O12  1  0.782  0.782  0.000  1.0
  O  O13  1  0.360  0.360  0.000  1.0
  O  O14  1  0.640  0.640  0.000  1.0
[/CIF]
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