The crystal structure described by HgBa2Ca3Cu4O10 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(3) atoms. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a body-centered cubic geometry to four equivalent O(2) and four equivalent O(3) atoms. In the second Ca site, Ca(2) is bonded in a body-centered cubic geometry to eight equivalent O(2) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a rectangular see-saw-like geometry to four equivalent O(3) atoms. In the second Cu site, Cu(2) is bonded in a rectangular see-saw-like geometry to four equivalent O(2) atoms. Hg(1) is bonded in a linear geometry to two equivalent O(1) atoms. There are three 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 two equivalent Ca(1), two equivalent Ca(2), and two equivalent Cu(2) atoms to form OCa4Cu2 octahedra that share corners with six equivalent O(3)Ba2Ca2Cu2 octahedra, corners with eight equivalent O(2)Ca4Cu2 octahedra,  an edgeedge with one O(3)Ba2Ca2Cu2 octahedra, edges with three equivalent O(2)Ca4Cu2 octahedra, and faces with four equivalent O(2)Ca4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the third O site, O(3) is bonded to two equivalent Ba(1), two equivalent Ca(1), and two equivalent Cu(1) atoms to form distorted OBa2Ca2Cu2 octahedra that share corners with two equivalent O(3)Ba2Ca2Cu2 octahedra, corners with six equivalent O(2)Ca4Cu2 octahedra,  an edgeedge with one O(2)Ca4Cu2 octahedra, edges with two equivalent O(3)Ba2Ca2Cu2 octahedra, and faces with four equivalent O(3)Ba2Ca2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 1-66°. is represented by the CIF file [CIF]
data_Ba2Ca3Cu4HgO10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.898
_cell_length_b   3.898
_cell_length_c   19.402
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   294.759
_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  0.849  1.0
  Ba  Ba1  1  0.500  0.500  0.151  1.0
  Ca  Ca2  1  0.500  0.500  0.668  1.0
  Ca  Ca3  1  0.500  0.500  0.332  1.0
  Ca  Ca4  1  0.500  0.500  0.500  1.0
  Cu  Cu5  1  0.000  0.000  0.748  1.0
  Cu  Cu6  1  0.000  0.000  0.252  1.0
  Cu  Cu7  1  0.000  0.000  0.585  1.0
  Cu  Cu8  1  0.000  0.000  0.415  1.0
  Hg  Hg9  1  0.000  0.000  0.000  1.0
  O  O10  1  0.000  0.000  0.897  1.0
  O  O11  1  0.000  0.000  0.103  1.0
  O  O12  1  0.000  0.500  0.584  1.0
  O  O13  1  0.500  0.000  0.584  1.0
  O  O14  1  0.000  0.500  0.416  1.0
  O  O15  1  0.500  0.000  0.416  1.0
  O  O16  1  0.000  0.500  0.750  1.0
  O  O17  1  0.500  0.000  0.750  1.0
  O  O18  1  0.000  0.500  0.250  1.0
  O  O19  1  0.500  0.000  0.250  1.0
[/CIF]
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The crystal structure described by HgBa2Ca3Cu4O10 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(3) atoms. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a body-centered cubic geometry to four equivalent O(2) and four equivalent O(3) atoms. In the second Ca site, Ca(2) is bonded in a body-centered cubic geometry to eight equivalent O(2) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a rectangular see-saw-like geometry to four equivalent O(3) atoms. In the second Cu site, Cu(2) is bonded in a rectangular see-saw-like geometry to four equivalent O(2) atoms. Hg(1) is bonded in a linear geometry to two equivalent O(1) atoms. There are three 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 two equivalent Ca(1), two equivalent Ca(2), and two equivalent Cu(2) atoms to form OCa4Cu2 octahedra that share corners with six equivalent O(3)Ba2Ca2Cu2 octahedra, corners with eight equivalent O(2)Ca4Cu2 octahedra,  an edgeedge with one O(3)Ba2Ca2Cu2 octahedra, edges with three equivalent O(2)Ca4Cu2 octahedra, and faces with four equivalent O(2)Ca4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the third O site, O(3) is bonded to two equivalent Ba(1), two equivalent Ca(1), and two equivalent Cu(1) atoms to form distorted OBa2Ca2Cu2 octahedra that share corners with two equivalent O(3)Ba2Ca2Cu2 octahedra, corners with six equivalent O(2)Ca4Cu2 octahedra,  an edgeedge with one O(2)Ca4Cu2 octahedra, edges with two equivalent O(3)Ba2Ca2Cu2 octahedra, and faces with four equivalent O(3)Ba2Ca2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 1-66°. is represented by the CIF file [CIF]
data_Ba2Ca3Cu4HgO10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.898
_cell_length_b   3.898
_cell_length_c   19.402
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   294.759
_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  0.849  1.0
  Ba  Ba1  1  0.500  0.500  0.151  1.0
  Ca  Ca2  1  0.500  0.500  0.668  1.0
  Ca  Ca3  1  0.500  0.500  0.332  1.0
  Ca  Ca4  1  0.500  0.500  0.500  1.0
  Cu  Cu5  1  0.000  0.000  0.748  1.0
  Cu  Cu6  1  0.000  0.000  0.252  1.0
  Cu  Cu7  1  0.000  0.000  0.585  1.0
  Cu  Cu8  1  0.000  0.000  0.415  1.0
  Hg  Hg9  1  0.000  0.000  0.000  1.0
  O  O10  1  0.000  0.000  0.897  1.0
  O  O11  1  0.000  0.000  0.103  1.0
  O  O12  1  0.000  0.500  0.584  1.0
  O  O13  1  0.500  0.000  0.584  1.0
  O  O14  1  0.000  0.500  0.416  1.0
  O  O15  1  0.500  0.000  0.416  1.0
  O  O16  1  0.000  0.500  0.750  1.0
  O  O17  1  0.500  0.000  0.750  1.0
  O  O18  1  0.000  0.500  0.250  1.0
  O  O19  1  0.500  0.000  0.250  1.0
[/CIF]
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