The crystal structure described by BaHgRuO5 crystallizes in the hexagonal P6_3/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(2), three equivalent O(3), and three equivalent O(4) atoms. In the second Ba site, Ba(2) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form distorted BaO12 cuboctahedra that share edges with six equivalent Ru(1)O5 trigonal bipyramids and faces with two equivalent Ba(2)O12 cuboctahedra. Ru(1) is bonded to one O(1), one O(3), one O(4), and two equivalent O(2) atoms to form RuO5 trigonal bipyramids that share edges with two equivalent Ba(2)O12 cuboctahedra. Hg(1) is bonded in a linear geometry to one O(1) and one O(3) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(2), one Ru(1), and one Hg(1) atom to form a mixture of edge and corner-sharing OBa2HgRu tetrahedra. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one Ru(1) atom. In the third O site, O(3) is bonded to two equivalent Ba(1), one Ru(1), and one Hg(1) atom to form a mixture of distorted edge and corner-sharing OBa2HgRu tetrahedra. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Ru(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaHgRuO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.366
_cell_length_b   10.366
_cell_length_c   8.621
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   802.210
_cell_formula_units_Z   6
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  0.333  0.667  0.483  1.0
  Ba  Ba1  1  0.667  0.333  0.517  1.0
  Ba  Ba2  1  0.667  0.333  0.983  1.0
  Ba  Ba3  1  0.000  0.000  0.000  1.0
  Ba  Ba4  1  0.333  0.667  0.017  1.0
  Ba  Ba5  1  0.000  0.000  0.500  1.0
  Hg  Hg6  1  0.667  0.987  0.750  1.0
  Hg  Hg7  1  0.013  0.680  0.750  1.0
  Hg  Hg8  1  0.680  0.667  0.250  1.0
  Hg  Hg9  1  0.320  0.333  0.750  1.0
  Hg  Hg10  1  0.987  0.320  0.250  1.0
  Hg  Hg11  1  0.333  0.013  0.250  1.0
  Ru  Ru12  1  0.658  0.987  0.250  1.0
  Ru  Ru13  1  0.987  0.330  0.750  1.0
  Ru  Ru14  1  0.342  0.013  0.750  1.0
  Ru  Ru15  1  0.013  0.670  0.250  1.0
  Ru  Ru16  1  0.330  0.342  0.250  1.0
  Ru  Ru17  1  0.670  0.658  0.750  1.0
  O  O18  1  0.091  0.208  0.750  1.0
  O  O19  1  0.243  0.351  0.426  1.0
  O  O20  1  0.571  0.120  0.750  1.0
  O  O21  1  0.337  0.836  0.750  1.0
  O  O22  1  0.649  0.892  0.074  1.0
  O  O23  1  0.649  0.892  0.426  1.0
  O  O24  1  0.757  0.649  0.926  1.0
  O  O25  1  0.164  0.500  0.750  1.0
  O  O26  1  0.500  0.337  0.250  1.0
  O  O27  1  0.792  0.883  0.750  1.0
  O  O28  1  0.351  0.108  0.926  1.0
  O  O29  1  0.892  0.243  0.574  1.0
  O  O30  1  0.892  0.243  0.926  1.0
  O  O31  1  0.108  0.757  0.426  1.0
  O  O32  1  0.909  0.792  0.250  1.0
  O  O33  1  0.836  0.500  0.250  1.0
  O  O34  1  0.883  0.091  0.250  1.0
  O  O35  1  0.880  0.451  0.750  1.0
  O  O36  1  0.351  0.108  0.574  1.0
  O  O37  1  0.429  0.880  0.250  1.0
  O  O38  1  0.117  0.909  0.750  1.0
  O  O39  1  0.500  0.663  0.750  1.0
  O  O40  1  0.451  0.571  0.250  1.0
  O  O41  1  0.757  0.649  0.574  1.0
  O  O42  1  0.243  0.351  0.074  1.0
  O  O43  1  0.108  0.757  0.074  1.0
  O  O44  1  0.549  0.429  0.750  1.0
  O  O45  1  0.663  0.164  0.250  1.0
  O  O46  1  0.120  0.549  0.250  1.0
  O  O47  1  0.208  0.117  0.250  1.0
[/CIF]
.
The crystal structure described by BaHgRuO5 crystallizes in the hexagonal P6_3/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(2), three equivalent O(3), and three equivalent O(4) atoms. In the second Ba site, Ba(2) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form distorted BaO12 cuboctahedra that share edges with six equivalent Ru(1)O5 trigonal bipyramids and faces with two equivalent Ba(2)O12 cuboctahedra. Ru(1) is bonded to one O(1), one O(3), one O(4), and two equivalent O(2) atoms to form RuO5 trigonal bipyramids that share edges with two equivalent Ba(2)O12 cuboctahedra. Hg(1) is bonded in a linear geometry to one O(1) and one O(3) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(2), one Ru(1), and one Hg(1) atom to form a mixture of edge and corner-sharing OBa2HgRu tetrahedra. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one Ru(1) atom. In the third O site, O(3) is bonded to two equivalent Ba(1), one Ru(1), and one Hg(1) atom to form a mixture of distorted edge and corner-sharing OBa2HgRu tetrahedra. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Ru(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaHgRuO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.366
_cell_length_b   10.366
_cell_length_c   8.621
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   802.210
_cell_formula_units_Z   6
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  0.333  0.667  0.483  1.0
  Ba  Ba1  1  0.667  0.333  0.517  1.0
  Ba  Ba2  1  0.667  0.333  0.983  1.0
  Ba  Ba3  1  0.000  0.000  0.000  1.0
  Ba  Ba4  1  0.333  0.667  0.017  1.0
  Ba  Ba5  1  0.000  0.000  0.500  1.0
  Hg  Hg6  1  0.667  0.987  0.750  1.0
  Hg  Hg7  1  0.013  0.680  0.750  1.0
  Hg  Hg8  1  0.680  0.667  0.250  1.0
  Hg  Hg9  1  0.320  0.333  0.750  1.0
  Hg  Hg10  1  0.987  0.320  0.250  1.0
  Hg  Hg11  1  0.333  0.013  0.250  1.0
  Ru  Ru12  1  0.658  0.987  0.250  1.0
  Ru  Ru13  1  0.987  0.330  0.750  1.0
  Ru  Ru14  1  0.342  0.013  0.750  1.0
  Ru  Ru15  1  0.013  0.670  0.250  1.0
  Ru  Ru16  1  0.330  0.342  0.250  1.0
  Ru  Ru17  1  0.670  0.658  0.750  1.0
  O  O18  1  0.091  0.208  0.750  1.0
  O  O19  1  0.243  0.351  0.426  1.0
  O  O20  1  0.571  0.120  0.750  1.0
  O  O21  1  0.337  0.836  0.750  1.0
  O  O22  1  0.649  0.892  0.074  1.0
  O  O23  1  0.649  0.892  0.426  1.0
  O  O24  1  0.757  0.649  0.926  1.0
  O  O25  1  0.164  0.500  0.750  1.0
  O  O26  1  0.500  0.337  0.250  1.0
  O  O27  1  0.792  0.883  0.750  1.0
  O  O28  1  0.351  0.108  0.926  1.0
  O  O29  1  0.892  0.243  0.574  1.0
  O  O30  1  0.892  0.243  0.926  1.0
  O  O31  1  0.108  0.757  0.426  1.0
  O  O32  1  0.909  0.792  0.250  1.0
  O  O33  1  0.836  0.500  0.250  1.0
  O  O34  1  0.883  0.091  0.250  1.0
  O  O35  1  0.880  0.451  0.750  1.0
  O  O36  1  0.351  0.108  0.574  1.0
  O  O37  1  0.429  0.880  0.250  1.0
  O  O38  1  0.117  0.909  0.750  1.0
  O  O39  1  0.500  0.663  0.750  1.0
  O  O40  1  0.451  0.571  0.250  1.0
  O  O41  1  0.757  0.649  0.574  1.0
  O  O42  1  0.243  0.351  0.074  1.0
  O  O43  1  0.108  0.757  0.074  1.0
  O  O44  1  0.549  0.429  0.750  1.0
  O  O45  1  0.663  0.164  0.250  1.0
  O  O46  1  0.120  0.549  0.250  1.0
  O  O47  1  0.208  0.117  0.250  1.0
[/CIF]
.