The crystal structure described by Tl2Ba2Ca3Cu4O12 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 5-coordinate geometry to one O(6), two equivalent O(2), and two equivalent O(9) atoms. In the second Ba site, Ba(2) is bonded in a 5-coordinate geometry to one O(5), two equivalent O(7), and two equivalent O(8) atoms. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to one O(10), one O(12), one O(8), two equivalent O(3), and two equivalent O(7) atoms. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to one O(9), two equivalent O(1), and two equivalent O(4) atoms. In the third Ca site, Ca(3) is bonded in a 6-coordinate geometry to one O(10), one O(12), two equivalent O(11), and two equivalent O(4) atoms. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 4-coordinate geometry to one O(10), one O(12), and two equivalent O(3) atoms. In the second Cu site, Cu(2) is bonded in a linear geometry to one O(5) and one O(6) atom. In the third Cu site, Cu(3) is bonded in a 4-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(9) atoms. In the fourth Cu site, Cu(4) is bonded in a distorted rectangular see-saw-like geometry to one O(1), two equivalent O(11), and two equivalent O(4) atoms. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a distorted water-like geometry to two equivalent O(5) atoms. In the second Tl site, Tl(2) is bonded in a distorted water-like geometry to two equivalent O(6) atoms. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Ca(2), one Cu(4), two equivalent Cu(3), and one O(2) atom. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent Cu(3), and one O(1) atom to form distorted OBa2Cu2O trigonal bipyramids that share corners with four equivalent O(2)Ba2Cu2O trigonal bipyramids, corners with two equivalent O(6)BaTl2Cu trigonal pyramids, and edges with four equivalent O(9)Ba2CaCu2 square pyramids. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ca(1) and two equivalent Cu(1) atoms. In the fourth O site, O(4) is bonded to two equivalent Ca(2), two equivalent Ca(3), and two equivalent Cu(4) atoms to form OCa4Cu2 octahedra that share corners with two equivalent O(4)Ca4Cu2 octahedra, corners with two equivalent O(9)Ba2CaCu2 square pyramids, corners with two equivalent O(10)Ca2CuO tetrahedra, corners with two equivalent O(12)Ca2CuO tetrahedra, and edges with two equivalent O(4)Ca4Cu2 octahedra. The corner-sharing octahedral tilt angles are 7°. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ba(2), one Cu(2), and two equivalent Tl(1) atoms. In the sixth O site, O(6) is bonded to one Ba(1), one Cu(2), and two equivalent Tl(2) atoms to form distorted OBaTl2Cu trigonal pyramids that share corners with two equivalent O(9)Ba2CaCu2 square pyramids, corners with two equivalent O(2)Ba2Cu2O trigonal bipyramids, and corners with two equivalent O(6)BaTl2Cu trigonal pyramids. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to two equivalent Ba(2) and two equivalent Ca(1) atoms. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to two equivalent Ba(2) and one Ca(1) atom. In the ninth O site, O(9) is bonded to two equivalent Ba(1), one Ca(2), and two equivalent Cu(3) atoms to form OBa2CaCu2 square pyramids that share corners with two equivalent O(4)Ca4Cu2 octahedra, corners with four equivalent O(9)Ba2CaCu2 square pyramids, corners with two equivalent O(6)BaTl2Cu trigonal pyramids, and edges with four equivalent O(2)Ba2Cu2O trigonal bipyramids. The corner-sharing octahedral tilt angles range from 19-83°. In the tenth O site, O(10) is bonded to one Ca(1), one Ca(3), one Cu(1), and one O(12) atom to form distorted OCa2CuO tetrahedra that share corners with two equivalent O(4)Ca4Cu2 octahedra,  a cornercorner with one O(12)Ca2CuO tetrahedra, and  an edgeedge with one O(12)Ca2CuO tetrahedra. The corner-sharing octahedral tilt angles range from 15-90°. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to two equivalent Ca(3) and two equivalent Cu(4) atoms. In the twelfth O site, O(12) is bonded to one Ca(1), one Ca(3), one Cu(1), and one O(10) atom to form distorted OCa2CuO tetrahedra that share corners with two equivalent O(4)Ca4Cu2 octahedra,  a cornercorner with one O(10)Ca2CuO tetrahedra, and  an edgeedge with one O(10)Ca2CuO tetrahedra. The corner-sharing octahedral tilt angles range from 25-86°. is represented by the CIF card [CIF]
data_Ba2Ca3Tl2(CuO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.489
_cell_length_b   3.823
_cell_length_c   21.758
_cell_angle_alpha   91.373
_cell_angle_beta   89.348
_cell_angle_gamma   92.195
_symmetry_Int_Tables_number   1
_cell_volume   373.032
_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  0.954  0.820  0.671  1.0
  Ba  Ba1  1  0.137  0.143  0.298  1.0
  Ca  Ca2  1  0.919  0.112  0.157  1.0
  Ca  Ca3  1  0.974  0.016  0.840  1.0
  Ca  Ca4  1  0.007  0.038  0.981  1.0
  Tl  Tl5  1  0.585  0.652  0.417  1.0
  Tl  Tl6  1  0.429  0.290  0.567  1.0
  Cu  Cu7  1  0.471  0.581  0.079  1.0
  Cu  Cu8  1  0.005  0.956  0.497  1.0
  Cu  Cu9  1  0.454  0.344  0.743  1.0
  Cu  Cu10  1  0.501  0.527  0.918  1.0
  O  O11  1  0.472  0.889  0.813  1.0
  O  O12  1  0.463  0.841  0.742  1.0
  O  O13  1  0.471  0.084  0.095  1.0
  O  O14  1  0.995  0.521  0.912  1.0
  O  O15  1  0.283  0.140  0.445  1.0
  O  O16  1  0.744  0.790  0.554  1.0
  O  O17  1  0.058  0.626  0.218  1.0
  O  O18  1  0.639  0.162  0.246  1.0
  O  O19  1  0.968  0.334  0.748  1.0
  O  O20  1  0.077  0.438  0.065  1.0
  O  O21  1  0.505  0.030  0.933  1.0
  O  O22  1  0.868  0.722  0.068  1.0
[/CIF]
.
The crystal structure described by Tl2Ba2Ca3Cu4O12 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 5-coordinate geometry to one O(6), two equivalent O(2), and two equivalent O(9) atoms. In the second Ba site, Ba(2) is bonded in a 5-coordinate geometry to one O(5), two equivalent O(7), and two equivalent O(8) atoms. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to one O(10), one O(12), one O(8), two equivalent O(3), and two equivalent O(7) atoms. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to one O(9), two equivalent O(1), and two equivalent O(4) atoms. In the third Ca site, Ca(3) is bonded in a 6-coordinate geometry to one O(10), one O(12), two equivalent O(11), and two equivalent O(4) atoms. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 4-coordinate geometry to one O(10), one O(12), and two equivalent O(3) atoms. In the second Cu site, Cu(2) is bonded in a linear geometry to one O(5) and one O(6) atom. In the third Cu site, Cu(3) is bonded in a 4-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(9) atoms. In the fourth Cu site, Cu(4) is bonded in a distorted rectangular see-saw-like geometry to one O(1), two equivalent O(11), and two equivalent O(4) atoms. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a distorted water-like geometry to two equivalent O(5) atoms. In the second Tl site, Tl(2) is bonded in a distorted water-like geometry to two equivalent O(6) atoms. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Ca(2), one Cu(4), two equivalent Cu(3), and one O(2) atom. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent Cu(3), and one O(1) atom to form distorted OBa2Cu2O trigonal bipyramids that share corners with four equivalent O(2)Ba2Cu2O trigonal bipyramids, corners with two equivalent O(6)BaTl2Cu trigonal pyramids, and edges with four equivalent O(9)Ba2CaCu2 square pyramids. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ca(1) and two equivalent Cu(1) atoms. In the fourth O site, O(4) is bonded to two equivalent Ca(2), two equivalent Ca(3), and two equivalent Cu(4) atoms to form OCa4Cu2 octahedra that share corners with two equivalent O(4)Ca4Cu2 octahedra, corners with two equivalent O(9)Ba2CaCu2 square pyramids, corners with two equivalent O(10)Ca2CuO tetrahedra, corners with two equivalent O(12)Ca2CuO tetrahedra, and edges with two equivalent O(4)Ca4Cu2 octahedra. The corner-sharing octahedral tilt angles are 7°. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ba(2), one Cu(2), and two equivalent Tl(1) atoms. In the sixth O site, O(6) is bonded to one Ba(1), one Cu(2), and two equivalent Tl(2) atoms to form distorted OBaTl2Cu trigonal pyramids that share corners with two equivalent O(9)Ba2CaCu2 square pyramids, corners with two equivalent O(2)Ba2Cu2O trigonal bipyramids, and corners with two equivalent O(6)BaTl2Cu trigonal pyramids. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to two equivalent Ba(2) and two equivalent Ca(1) atoms. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to two equivalent Ba(2) and one Ca(1) atom. In the ninth O site, O(9) is bonded to two equivalent Ba(1), one Ca(2), and two equivalent Cu(3) atoms to form OBa2CaCu2 square pyramids that share corners with two equivalent O(4)Ca4Cu2 octahedra, corners with four equivalent O(9)Ba2CaCu2 square pyramids, corners with two equivalent O(6)BaTl2Cu trigonal pyramids, and edges with four equivalent O(2)Ba2Cu2O trigonal bipyramids. The corner-sharing octahedral tilt angles range from 19-83°. In the tenth O site, O(10) is bonded to one Ca(1), one Ca(3), one Cu(1), and one O(12) atom to form distorted OCa2CuO tetrahedra that share corners with two equivalent O(4)Ca4Cu2 octahedra,  a cornercorner with one O(12)Ca2CuO tetrahedra, and  an edgeedge with one O(12)Ca2CuO tetrahedra. The corner-sharing octahedral tilt angles range from 15-90°. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to two equivalent Ca(3) and two equivalent Cu(4) atoms. In the twelfth O site, O(12) is bonded to one Ca(1), one Ca(3), one Cu(1), and one O(10) atom to form distorted OCa2CuO tetrahedra that share corners with two equivalent O(4)Ca4Cu2 octahedra,  a cornercorner with one O(10)Ca2CuO tetrahedra, and  an edgeedge with one O(10)Ca2CuO tetrahedra. The corner-sharing octahedral tilt angles range from 25-86°. is represented by the CIF card [CIF]
data_Ba2Ca3Tl2(CuO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.489
_cell_length_b   3.823
_cell_length_c   21.758
_cell_angle_alpha   91.373
_cell_angle_beta   89.348
_cell_angle_gamma   92.195
_symmetry_Int_Tables_number   1
_cell_volume   373.032
_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  0.954  0.820  0.671  1.0
  Ba  Ba1  1  0.137  0.143  0.298  1.0
  Ca  Ca2  1  0.919  0.112  0.157  1.0
  Ca  Ca3  1  0.974  0.016  0.840  1.0
  Ca  Ca4  1  0.007  0.038  0.981  1.0
  Tl  Tl5  1  0.585  0.652  0.417  1.0
  Tl  Tl6  1  0.429  0.290  0.567  1.0
  Cu  Cu7  1  0.471  0.581  0.079  1.0
  Cu  Cu8  1  0.005  0.956  0.497  1.0
  Cu  Cu9  1  0.454  0.344  0.743  1.0
  Cu  Cu10  1  0.501  0.527  0.918  1.0
  O  O11  1  0.472  0.889  0.813  1.0
  O  O12  1  0.463  0.841  0.742  1.0
  O  O13  1  0.471  0.084  0.095  1.0
  O  O14  1  0.995  0.521  0.912  1.0
  O  O15  1  0.283  0.140  0.445  1.0
  O  O16  1  0.744  0.790  0.554  1.0
  O  O17  1  0.058  0.626  0.218  1.0
  O  O18  1  0.639  0.162  0.246  1.0
  O  O19  1  0.968  0.334  0.748  1.0
  O  O20  1  0.077  0.438  0.065  1.0
  O  O21  1  0.505  0.030  0.933  1.0
  O  O22  1  0.868  0.722  0.068  1.0
[/CIF]
.