The crystal structure described by Ba6Cu3Hg3O13 crystallizes in the monoclinic C2/m space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(1), one O(3), one O(6), two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(3), and four equivalent O(5) atoms. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to one O(2), one O(3), two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(4) and two equivalent O(5) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to four equivalent O(5) atoms. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a linear geometry to two equivalent O(2) atoms. In the second Hg site, Hg(2) is bonded in a distorted linear geometry to one O(1) and one O(3) atom. There are six inequivalent O sites. In the first O site, O(6) is bonded in a distorted linear geometry to two equivalent Ba(1) atoms. In the second O site, O(1) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(3), and one Hg(2) atom. In the third O site, O(2) is bonded in a 5-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), and one Hg(1) atom. In the fourth O site, O(3) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(3), two equivalent Ba(2), and one Hg(2) atom. In the fifth O site, O(4) is bonded to two equivalent Ba(1), two equivalent Ba(3), and two equivalent Cu(1) atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the sixth O site, O(5) is bonded to one Ba(1), one Ba(3), two equivalent Ba(2), one Cu(1), and one Cu(2) atom to form a mixture of distorted corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba6Cu3Hg3O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.763
_cell_length_b   8.763
_cell_length_c   11.252
_cell_angle_alpha   62.066
_cell_angle_beta   62.066
_cell_angle_gamma   36.635
_symmetry_Int_Tables_number   1
_cell_volume   448.485
_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  0.093  0.093  0.720  1.0
  Ba  Ba1  1  0.431  0.431  0.706  1.0
  Ba  Ba2  1  0.766  0.766  0.704  1.0
  Ba  Ba3  1  0.234  0.234  0.296  1.0
  Ba  Ba4  1  0.569  0.569  0.294  1.0
  Ba  Ba5  1  0.907  0.907  0.280  1.0
  Cu  Cu6  1  0.333  0.333  0.499  1.0
  Cu  Cu7  1  0.667  0.667  0.501  1.0
  Cu  Cu8  1  0.000  0.000  0.500  1.0
  Hg  Hg9  1  0.500  0.500  0.000  1.0
  Hg  Hg10  1  0.837  0.837  0.000  1.0
  Hg  Hg11  1  0.163  0.163  1.000  1.0
  O  O12  1  0.240  0.240  0.792  1.0
  O  O13  1  0.570  0.570  0.791  1.0
  O  O14  1  0.899  0.899  0.792  1.0
  O  O15  1  0.430  0.430  0.209  1.0
  O  O16  1  0.760  0.760  0.208  1.0
  O  O17  1  0.101  0.101  0.208  1.0
  O  O18  1  0.500  0.000  0.500  1.0
  O  O19  1  0.830  0.335  0.499  1.0
  O  O20  1  0.170  0.665  0.501  1.0
  O  O21  1  0.000  0.500  0.500  1.0
  O  O22  1  0.335  0.830  0.499  1.0
  O  O23  1  0.665  0.170  0.501  1.0
  O  O24  1  0.000  0.000  0.000  1.0
[/CIF]
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The crystal structure described by Ba6Cu3Hg3O13 crystallizes in the monoclinic C2/m space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(1), one O(3), one O(6), two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(3), and four equivalent O(5) atoms. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to one O(2), one O(3), two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(4) and two equivalent O(5) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to four equivalent O(5) atoms. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a linear geometry to two equivalent O(2) atoms. In the second Hg site, Hg(2) is bonded in a distorted linear geometry to one O(1) and one O(3) atom. There are six inequivalent O sites. In the first O site, O(6) is bonded in a distorted linear geometry to two equivalent Ba(1) atoms. In the second O site, O(1) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(3), and one Hg(2) atom. In the third O site, O(2) is bonded in a 5-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), and one Hg(1) atom. In the fourth O site, O(3) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(3), two equivalent Ba(2), and one Hg(2) atom. In the fifth O site, O(4) is bonded to two equivalent Ba(1), two equivalent Ba(3), and two equivalent Cu(1) atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the sixth O site, O(5) is bonded to one Ba(1), one Ba(3), two equivalent Ba(2), one Cu(1), and one Cu(2) atom to form a mixture of distorted corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba6Cu3Hg3O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.763
_cell_length_b   8.763
_cell_length_c   11.252
_cell_angle_alpha   62.066
_cell_angle_beta   62.066
_cell_angle_gamma   36.635
_symmetry_Int_Tables_number   1
_cell_volume   448.485
_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  0.093  0.093  0.720  1.0
  Ba  Ba1  1  0.431  0.431  0.706  1.0
  Ba  Ba2  1  0.766  0.766  0.704  1.0
  Ba  Ba3  1  0.234  0.234  0.296  1.0
  Ba  Ba4  1  0.569  0.569  0.294  1.0
  Ba  Ba5  1  0.907  0.907  0.280  1.0
  Cu  Cu6  1  0.333  0.333  0.499  1.0
  Cu  Cu7  1  0.667  0.667  0.501  1.0
  Cu  Cu8  1  0.000  0.000  0.500  1.0
  Hg  Hg9  1  0.500  0.500  0.000  1.0
  Hg  Hg10  1  0.837  0.837  0.000  1.0
  Hg  Hg11  1  0.163  0.163  1.000  1.0
  O  O12  1  0.240  0.240  0.792  1.0
  O  O13  1  0.570  0.570  0.791  1.0
  O  O14  1  0.899  0.899  0.792  1.0
  O  O15  1  0.430  0.430  0.209  1.0
  O  O16  1  0.760  0.760  0.208  1.0
  O  O17  1  0.101  0.101  0.208  1.0
  O  O18  1  0.500  0.000  0.500  1.0
  O  O19  1  0.830  0.335  0.499  1.0
  O  O20  1  0.170  0.665  0.501  1.0
  O  O21  1  0.000  0.500  0.500  1.0
  O  O22  1  0.335  0.830  0.499  1.0
  O  O23  1  0.665  0.170  0.501  1.0
  O  O24  1  0.000  0.000  0.000  1.0
[/CIF]
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