The crystal structure described by Ba2MgCuHgO4 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded in a 8-coordinate geometry to one Mg(1), four equivalent O(1), and four equivalent O(2) atoms. Mg(1) is bonded to two equivalent Ba(1) and four equivalent Hg(1) atoms to form distorted MgBa2Hg4 octahedra that share corners with four equivalent Mg(1)Ba2Hg4 octahedra, corners with eight equivalent O(2)Ba4Cu2 octahedra, and edges with four equivalent Mg(1)Ba2Hg4 octahedra. The corner-sharing octahedral tilt angles range from 0-46°. Cu(1) is bonded in a square co-planar geometry to four equivalent O(2) atoms. Hg(1) is bonded to four equivalent Mg(1) and two equivalent O(1) atoms to form a mixture of distorted corner and edge-sharing HgMg4O2 octahedra. The corner-sharing octahedra are not tilted. 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 four equivalent Ba(1) and two equivalent Cu(1) atoms to form OBa4Cu2 octahedra that share corners with two equivalent O(2)Ba4Cu2 octahedra, corners with four equivalent Mg(1)Ba2Hg4 octahedra, edges with two equivalent O(2)Ba4Cu2 octahedra, and faces with four equivalent O(2)Ba4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-46°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2MgCuHgO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.953
_cell_length_b   3.953
_cell_length_c   10.459
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   163.403
_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  0.683  1.0
  Ba  Ba1  1  0.500  0.500  0.317  1.0
  Mg  Mg2  1  0.500  0.500  0.000  1.0
  Cu  Cu3  1  0.000  0.000  0.500  1.0
  Hg  Hg4  1  0.000  0.000  0.000  1.0
  O  O5  1  0.000  0.000  0.790  1.0
  O  O6  1  0.000  0.000  0.210  1.0
  O  O7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.500  0.000  0.500  1.0
[/CIF]
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The crystal structure described by Ba2MgCuHgO4 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded in a 8-coordinate geometry to one Mg(1), four equivalent O(1), and four equivalent O(2) atoms. Mg(1) is bonded to two equivalent Ba(1) and four equivalent Hg(1) atoms to form distorted MgBa2Hg4 octahedra that share corners with four equivalent Mg(1)Ba2Hg4 octahedra, corners with eight equivalent O(2)Ba4Cu2 octahedra, and edges with four equivalent Mg(1)Ba2Hg4 octahedra. The corner-sharing octahedral tilt angles range from 0-46°. Cu(1) is bonded in a square co-planar geometry to four equivalent O(2) atoms. Hg(1) is bonded to four equivalent Mg(1) and two equivalent O(1) atoms to form a mixture of distorted corner and edge-sharing HgMg4O2 octahedra. The corner-sharing octahedra are not tilted. 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 four equivalent Ba(1) and two equivalent Cu(1) atoms to form OBa4Cu2 octahedra that share corners with two equivalent O(2)Ba4Cu2 octahedra, corners with four equivalent Mg(1)Ba2Hg4 octahedra, edges with two equivalent O(2)Ba4Cu2 octahedra, and faces with four equivalent O(2)Ba4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-46°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2MgCuHgO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.953
_cell_length_b   3.953
_cell_length_c   10.459
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   163.403
_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  0.683  1.0
  Ba  Ba1  1  0.500  0.500  0.317  1.0
  Mg  Mg2  1  0.500  0.500  0.000  1.0
  Cu  Cu3  1  0.000  0.000  0.500  1.0
  Hg  Hg4  1  0.000  0.000  0.000  1.0
  O  O5  1  0.000  0.000  0.790  1.0
  O  O6  1  0.000  0.000  0.210  1.0
  O  O7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.500  0.000  0.500  1.0
[/CIF]
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