The compound described by Tl2Ba2Ca3Cu4O12 crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(2) 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(1) 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(1) 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(1) atoms. Tl(1) is bonded in a 5-coordinate geometry to one O(2) and four equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) 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(1)Ca4Cu2 octahedra,  an edgeedge with one O(3)Ba2Ca2Cu2 octahedra, edges with three equivalent O(1)Ca4Cu2 octahedra, and faces with four equivalent O(1)Ca4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the second O site, O(2) is bonded in a 5-coordinate geometry to four equivalent Ba(1) and one Tl(1) atom. 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(1)Ca4Cu2 octahedra,  an edgeedge with one O(1)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°. In the fourth O site, O(4) is bonded to four equivalent Tl(1) atoms to form a mixture of corner and edge-sharing OTl4 tetrahedra. is represented by the CIF file [CIF]
data_Ba2Ca3Tl2(CuO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.915
_cell_length_b   3.915
_cell_length_c   22.080
_cell_angle_alpha   95.087
_cell_angle_beta   95.087
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   335.814
_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  0.845  0.845  0.691  1.0
  Ba  Ba1  1  0.155  0.155  0.309  1.0
  Ca  Ca2  1  0.074  0.074  0.148  1.0
  Ca  Ca3  1  0.926  0.926  0.852  1.0
  Ca  Ca4  1  0.000  0.000  0.000  1.0
  Tl  Tl5  1  0.724  0.724  0.448  1.0
  Tl  Tl6  1  0.276  0.276  0.552  1.0
  Cu  Cu7  1  0.391  0.391  0.782  1.0
  Cu  Cu8  1  0.537  0.537  0.074  1.0
  Cu  Cu9  1  0.609  0.609  0.218  1.0
  Cu  Cu10  1  0.463  0.463  0.926  1.0
  O  O11  1  0.463  0.963  0.926  1.0
  O  O12  1  0.676  0.676  0.352  1.0
  O  O13  1  0.537  0.037  0.074  1.0
  O  O14  1  0.963  0.463  0.926  1.0
  O  O15  1  0.324  0.324  0.648  1.0
  O  O16  1  0.110  0.610  0.219  1.0
  O  O17  1  0.750  0.250  0.500  1.0
  O  O18  1  0.610  0.110  0.219  1.0
  O  O19  1  0.890  0.390  0.781  1.0
  O  O20  1  0.037  0.537  0.074  1.0
  O  O21  1  0.390  0.890  0.781  1.0
  O  O22  1  0.250  0.750  0.500  1.0
[/CIF]
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The compound described by Tl2Ba2Ca3Cu4O12 crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(2) 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(1) 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(1) 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(1) atoms. Tl(1) is bonded in a 5-coordinate geometry to one O(2) and four equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) 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(1)Ca4Cu2 octahedra,  an edgeedge with one O(3)Ba2Ca2Cu2 octahedra, edges with three equivalent O(1)Ca4Cu2 octahedra, and faces with four equivalent O(1)Ca4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the second O site, O(2) is bonded in a 5-coordinate geometry to four equivalent Ba(1) and one Tl(1) atom. 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(1)Ca4Cu2 octahedra,  an edgeedge with one O(1)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°. In the fourth O site, O(4) is bonded to four equivalent Tl(1) atoms to form a mixture of corner and edge-sharing OTl4 tetrahedra. is represented by the CIF file [CIF]
data_Ba2Ca3Tl2(CuO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.915
_cell_length_b   3.915
_cell_length_c   22.080
_cell_angle_alpha   95.087
_cell_angle_beta   95.087
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   335.814
_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  0.845  0.845  0.691  1.0
  Ba  Ba1  1  0.155  0.155  0.309  1.0
  Ca  Ca2  1  0.074  0.074  0.148  1.0
  Ca  Ca3  1  0.926  0.926  0.852  1.0
  Ca  Ca4  1  0.000  0.000  0.000  1.0
  Tl  Tl5  1  0.724  0.724  0.448  1.0
  Tl  Tl6  1  0.276  0.276  0.552  1.0
  Cu  Cu7  1  0.391  0.391  0.782  1.0
  Cu  Cu8  1  0.537  0.537  0.074  1.0
  Cu  Cu9  1  0.609  0.609  0.218  1.0
  Cu  Cu10  1  0.463  0.463  0.926  1.0
  O  O11  1  0.463  0.963  0.926  1.0
  O  O12  1  0.676  0.676  0.352  1.0
  O  O13  1  0.537  0.037  0.074  1.0
  O  O14  1  0.963  0.463  0.926  1.0
  O  O15  1  0.324  0.324  0.648  1.0
  O  O16  1  0.110  0.610  0.219  1.0
  O  O17  1  0.750  0.250  0.500  1.0
  O  O18  1  0.610  0.110  0.219  1.0
  O  O19  1  0.890  0.390  0.781  1.0
  O  O20  1  0.037  0.537  0.074  1.0
  O  O21  1  0.390  0.890  0.781  1.0
  O  O22  1  0.250  0.750  0.500  1.0
[/CIF]
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