The crystal structure described by Ba6CaEu2Cu6(HgO7)3 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(8), 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 9-coordinate geometry to one O(1), one O(2), one O(7), two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to one O(2), one O(3), one O(8), two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms. Ca(1) is bonded in a body-centered cubic geometry to four equivalent O(4) and four equivalent O(6) atoms. Eu(1) is bonded in a body-centered cubic geometry to two equivalent O(4), two equivalent O(6), and four equivalent O(5) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), two equivalent O(4), and two equivalent O(6) atoms to form distorted corner-sharing CuO5 square pyramids. In the second Cu site, Cu(2) is bonded to one O(2), two equivalent O(4), and two equivalent O(5) atoms to form distorted corner-sharing CuO5 square pyramids. In the third Cu site, Cu(3) is bonded to one O(3), two equivalent O(5), and two equivalent O(6) atoms to form distorted corner-sharing CuO5 square pyramids. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a linear geometry to one O(1) and one O(2) atom. In the second Hg site, Hg(2) is bonded in a linear geometry to two equivalent O(3) atoms. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(3), one Cu(1), and one Hg(1) atom. In the second O site, O(2) is bonded to one Ba(2), one Ba(3), two equivalent Ba(1), one Cu(2), and one Hg(1) atom to form distorted corner-sharing OBa4CuHg octahedra. The corner-sharing octahedral tilt angles are 21°. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(3), two equivalent Ba(2), one Cu(3), and one Hg(2) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(3), one Ca(1), one Eu(1), one Cu(1), and one Cu(2) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), two equivalent Eu(1), one Cu(2), and one Cu(3) atom. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), one Ca(1), one Eu(1), one Cu(1), and one Cu(3) atom. In the seventh O site, O(7) is bonded in a distorted linear geometry to two equivalent Ba(2) atoms. In the eighth O site, O(8) is bonded in a distorted linear geometry to one Ba(1) and one Ba(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba6CaEu2Cu6(HgO7)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.456
_cell_length_b   8.627
_cell_length_c   13.397
_cell_angle_alpha   97.363
_cell_angle_beta   78.251
_cell_angle_gamma   71.566
_symmetry_Int_Tables_number   1
_cell_volume   573.018
_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  0.302  0.599  0.797  1.0
  Ba  Ba1  1  0.969  0.265  0.797  1.0
  Ba  Ba2  1  0.637  0.932  0.795  1.0
  Ba  Ba3  1  0.698  0.401  0.203  1.0
  Ba  Ba4  1  0.365  0.067  0.203  1.0
  Ba  Ba5  1  0.030  0.735  0.205  1.0
  Ca  Ca6  1  0.833  0.833  0.500  1.0
  Eu  Eu7  1  0.168  0.164  0.500  1.0
  Eu  Eu8  1  0.499  0.502  0.500  1.0
  Cu  Cu9  1  0.245  0.878  0.633  1.0
  Cu  Cu10  1  0.911  0.546  0.632  1.0
  Cu  Cu11  1  0.579  0.209  0.632  1.0
  Cu  Cu12  1  0.422  0.789  0.367  1.0
  Cu  Cu13  1  0.088  0.457  0.368  1.0
  Cu  Cu14  1  0.756  0.121  0.368  1.0
  Hg  Hg15  1  0.666  0.667  0.000  1.0
  Hg  Hg16  1  0.333  0.333  0.000  1.0
  Hg  Hg17  1  0.000  1.000  1.000  1.0
  O  O18  1  0.109  0.945  0.837  1.0
  O  O19  1  0.776  0.612  0.836  1.0
  O  O20  1  0.442  0.279  0.837  1.0
  O  O21  1  0.558  0.721  0.163  1.0
  O  O22  1  0.224  0.388  0.163  1.0
  O  O23  1  0.891  0.054  0.164  1.0
  O  O24  1  0.090  0.705  0.619  1.0
  O  O25  1  0.755  0.373  0.617  1.0
  O  O26  1  0.419  0.041  0.619  1.0
  O  O27  1  0.586  0.705  0.619  1.0
  O  O28  1  0.255  0.373  0.617  1.0
  O  O29  1  0.922  0.041  0.619  1.0
  O  O30  1  0.248  0.626  0.381  1.0
  O  O31  1  0.912  0.294  0.383  1.0
  O  O32  1  0.577  0.961  0.381  1.0
  O  O33  1  0.745  0.626  0.381  1.0
  O  O34  1  0.412  0.294  0.383  1.0
  O  O35  1  0.081  0.961  0.381  1.0
  O  O36  1  0.833  0.333  0.000  1.0
  O  O37  1  0.500  0.002  0.999  1.0
  O  O38  1  0.167  0.665  0.001  1.0
[/CIF]
.
The crystal structure described by Ba6CaEu2Cu6(HgO7)3 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(8), 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 9-coordinate geometry to one O(1), one O(2), one O(7), two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to one O(2), one O(3), one O(8), two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms. Ca(1) is bonded in a body-centered cubic geometry to four equivalent O(4) and four equivalent O(6) atoms. Eu(1) is bonded in a body-centered cubic geometry to two equivalent O(4), two equivalent O(6), and four equivalent O(5) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), two equivalent O(4), and two equivalent O(6) atoms to form distorted corner-sharing CuO5 square pyramids. In the second Cu site, Cu(2) is bonded to one O(2), two equivalent O(4), and two equivalent O(5) atoms to form distorted corner-sharing CuO5 square pyramids. In the third Cu site, Cu(3) is bonded to one O(3), two equivalent O(5), and two equivalent O(6) atoms to form distorted corner-sharing CuO5 square pyramids. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a linear geometry to one O(1) and one O(2) atom. In the second Hg site, Hg(2) is bonded in a linear geometry to two equivalent O(3) atoms. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(3), one Cu(1), and one Hg(1) atom. In the second O site, O(2) is bonded to one Ba(2), one Ba(3), two equivalent Ba(1), one Cu(2), and one Hg(1) atom to form distorted corner-sharing OBa4CuHg octahedra. The corner-sharing octahedral tilt angles are 21°. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(3), two equivalent Ba(2), one Cu(3), and one Hg(2) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(3), one Ca(1), one Eu(1), one Cu(1), and one Cu(2) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), two equivalent Eu(1), one Cu(2), and one Cu(3) atom. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), one Ca(1), one Eu(1), one Cu(1), and one Cu(3) atom. In the seventh O site, O(7) is bonded in a distorted linear geometry to two equivalent Ba(2) atoms. In the eighth O site, O(8) is bonded in a distorted linear geometry to one Ba(1) and one Ba(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba6CaEu2Cu6(HgO7)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.456
_cell_length_b   8.627
_cell_length_c   13.397
_cell_angle_alpha   97.363
_cell_angle_beta   78.251
_cell_angle_gamma   71.566
_symmetry_Int_Tables_number   1
_cell_volume   573.018
_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  0.302  0.599  0.797  1.0
  Ba  Ba1  1  0.969  0.265  0.797  1.0
  Ba  Ba2  1  0.637  0.932  0.795  1.0
  Ba  Ba3  1  0.698  0.401  0.203  1.0
  Ba  Ba4  1  0.365  0.067  0.203  1.0
  Ba  Ba5  1  0.030  0.735  0.205  1.0
  Ca  Ca6  1  0.833  0.833  0.500  1.0
  Eu  Eu7  1  0.168  0.164  0.500  1.0
  Eu  Eu8  1  0.499  0.502  0.500  1.0
  Cu  Cu9  1  0.245  0.878  0.633  1.0
  Cu  Cu10  1  0.911  0.546  0.632  1.0
  Cu  Cu11  1  0.579  0.209  0.632  1.0
  Cu  Cu12  1  0.422  0.789  0.367  1.0
  Cu  Cu13  1  0.088  0.457  0.368  1.0
  Cu  Cu14  1  0.756  0.121  0.368  1.0
  Hg  Hg15  1  0.666  0.667  0.000  1.0
  Hg  Hg16  1  0.333  0.333  0.000  1.0
  Hg  Hg17  1  0.000  1.000  1.000  1.0
  O  O18  1  0.109  0.945  0.837  1.0
  O  O19  1  0.776  0.612  0.836  1.0
  O  O20  1  0.442  0.279  0.837  1.0
  O  O21  1  0.558  0.721  0.163  1.0
  O  O22  1  0.224  0.388  0.163  1.0
  O  O23  1  0.891  0.054  0.164  1.0
  O  O24  1  0.090  0.705  0.619  1.0
  O  O25  1  0.755  0.373  0.617  1.0
  O  O26  1  0.419  0.041  0.619  1.0
  O  O27  1  0.586  0.705  0.619  1.0
  O  O28  1  0.255  0.373  0.617  1.0
  O  O29  1  0.922  0.041  0.619  1.0
  O  O30  1  0.248  0.626  0.381  1.0
  O  O31  1  0.912  0.294  0.383  1.0
  O  O32  1  0.577  0.961  0.381  1.0
  O  O33  1  0.745  0.626  0.381  1.0
  O  O34  1  0.412  0.294  0.383  1.0
  O  O35  1  0.081  0.961  0.381  1.0
  O  O36  1  0.833  0.333  0.000  1.0
  O  O37  1  0.500  0.002  0.999  1.0
  O  O38  1  0.167  0.665  0.001  1.0
[/CIF]
.