The structure described by Tl2Ba2Ca2Cu3O10 crystallizes in the orthorhombic Imm2 space group. Ba(1) is bonded in a 9-coordinate geometry to one O(6), two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. Ca(1) is bonded in a body-centered cubic geometry to two equivalent O(2), two equivalent O(3), 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 square co-planar geometry to two equivalent O(4) and two equivalent O(5) atoms. In the second Cu site, Cu(2) is bonded in a rectangular see-saw-like geometry to two equivalent O(2) and two equivalent O(3) atoms. Tl(1) is bonded in a see-saw-like geometry to one O(1) and three equivalent O(6) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to four equivalent Ba(1) and one Tl(1) atom. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent Ca(1), and two equivalent Cu(2) atoms to form distorted OBa2Ca2Cu2 octahedra that share corners with two equivalent O(2)Ba2Ca2Cu2 octahedra, corners with two equivalent O(4)Ca4Cu2 octahedra, corners with four equivalent O(5)Ca4Cu2 octahedra,  an edgeedge with one O(4)Ca4Cu2 octahedra, edges with two equivalent O(2)Ba2Ca2Cu2 octahedra, and faces with four equivalent O(3)Ba2Ca2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 1-66°. In the third O site, O(3) is bonded to two equivalent Ba(1), two equivalent Ca(1), and two equivalent Cu(2) atoms to form distorted OBa2Ca2Cu2 octahedra that share corners with two equivalent O(3)Ba2Ca2Cu2 octahedra, corners with two equivalent O(5)Ca4Cu2 octahedra, corners with four equivalent O(4)Ca4Cu2 octahedra,  an edgeedge with one O(5)Ca4Cu2 octahedra, edges with two equivalent O(3)Ba2Ca2Cu2 octahedra, and faces with four equivalent O(2)Ba2Ca2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 1-66°. In the fourth O site, O(4) is bonded to four equivalent Ca(1) and two equivalent Cu(1) atoms to form OCa4Cu2 octahedra that share corners with two equivalent O(4)Ca4Cu2 octahedra, corners with four equivalent O(2)Ba2Ca2Cu2 octahedra, corners with eight equivalent O(3)Ba2Ca2Cu2 octahedra, edges with two equivalent O(2)Ba2Ca2Cu2 octahedra, edges with two equivalent O(4)Ca4Cu2 octahedra, and faces with four equivalent O(5)Ca4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the fifth O site, O(5) is bonded to four equivalent Ca(1) and two equivalent Cu(1) atoms to form OCa4Cu2 octahedra that share corners with two equivalent O(5)Ca4Cu2 octahedra, corners with four equivalent O(3)Ba2Ca2Cu2 octahedra, corners with eight equivalent O(2)Ba2Ca2Cu2 octahedra, edges with two equivalent O(3)Ba2Ca2Cu2 octahedra, edges with two equivalent O(5)Ca4Cu2 octahedra, and faces with four equivalent O(4)Ca4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ba(1) and three equivalent Tl(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2Ca2Tl2Cu3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.880
_cell_length_b   3.895
_cell_length_c   18.581
_cell_angle_alpha   83.984
_cell_angle_beta   84.007
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   277.712
_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  0.141  0.144  0.718  1.0
  Ba  Ba1  1  0.859  0.862  0.282  1.0
  Ca  Ca2  1  0.044  0.045  0.911  1.0
  Ca  Ca3  1  0.956  0.956  0.089  1.0
  Tl  Tl4  1  0.719  0.705  0.563  1.0
  Tl  Tl5  1  0.281  0.267  0.437  1.0
  Cu  Cu6  1  0.500  0.500  0.000  1.0
  Cu  Cu7  1  0.586  0.587  0.827  1.0
  Cu  Cu8  1  0.414  0.414  0.173  1.0
  O  O9  1  0.663  0.673  0.674  1.0
  O  O10  1  0.337  0.347  0.326  1.0
  O  O11  1  0.087  0.587  0.826  1.0
  O  O12  1  0.587  0.087  0.826  1.0
  O  O13  1  0.913  0.413  0.174  1.0
  O  O14  1  0.413  0.914  0.174  1.0
  O  O15  1  0.000  0.500  0.000  1.0
  O  O16  1  0.500  1.000  0.000  1.0
  O  O17  1  0.775  0.876  0.449  1.0
  O  O18  1  0.225  0.325  0.551  1.0
[/CIF]
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The structure described by Tl2Ba2Ca2Cu3O10 crystallizes in the orthorhombic Imm2 space group. Ba(1) is bonded in a 9-coordinate geometry to one O(6), two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. Ca(1) is bonded in a body-centered cubic geometry to two equivalent O(2), two equivalent O(3), 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 square co-planar geometry to two equivalent O(4) and two equivalent O(5) atoms. In the second Cu site, Cu(2) is bonded in a rectangular see-saw-like geometry to two equivalent O(2) and two equivalent O(3) atoms. Tl(1) is bonded in a see-saw-like geometry to one O(1) and three equivalent O(6) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to four equivalent Ba(1) and one Tl(1) atom. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent Ca(1), and two equivalent Cu(2) atoms to form distorted OBa2Ca2Cu2 octahedra that share corners with two equivalent O(2)Ba2Ca2Cu2 octahedra, corners with two equivalent O(4)Ca4Cu2 octahedra, corners with four equivalent O(5)Ca4Cu2 octahedra,  an edgeedge with one O(4)Ca4Cu2 octahedra, edges with two equivalent O(2)Ba2Ca2Cu2 octahedra, and faces with four equivalent O(3)Ba2Ca2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 1-66°. In the third O site, O(3) is bonded to two equivalent Ba(1), two equivalent Ca(1), and two equivalent Cu(2) atoms to form distorted OBa2Ca2Cu2 octahedra that share corners with two equivalent O(3)Ba2Ca2Cu2 octahedra, corners with two equivalent O(5)Ca4Cu2 octahedra, corners with four equivalent O(4)Ca4Cu2 octahedra,  an edgeedge with one O(5)Ca4Cu2 octahedra, edges with two equivalent O(3)Ba2Ca2Cu2 octahedra, and faces with four equivalent O(2)Ba2Ca2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 1-66°. In the fourth O site, O(4) is bonded to four equivalent Ca(1) and two equivalent Cu(1) atoms to form OCa4Cu2 octahedra that share corners with two equivalent O(4)Ca4Cu2 octahedra, corners with four equivalent O(2)Ba2Ca2Cu2 octahedra, corners with eight equivalent O(3)Ba2Ca2Cu2 octahedra, edges with two equivalent O(2)Ba2Ca2Cu2 octahedra, edges with two equivalent O(4)Ca4Cu2 octahedra, and faces with four equivalent O(5)Ca4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the fifth O site, O(5) is bonded to four equivalent Ca(1) and two equivalent Cu(1) atoms to form OCa4Cu2 octahedra that share corners with two equivalent O(5)Ca4Cu2 octahedra, corners with four equivalent O(3)Ba2Ca2Cu2 octahedra, corners with eight equivalent O(2)Ba2Ca2Cu2 octahedra, edges with two equivalent O(3)Ba2Ca2Cu2 octahedra, edges with two equivalent O(5)Ca4Cu2 octahedra, and faces with four equivalent O(4)Ca4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ba(1) and three equivalent Tl(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2Ca2Tl2Cu3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.880
_cell_length_b   3.895
_cell_length_c   18.581
_cell_angle_alpha   83.984
_cell_angle_beta   84.007
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   277.712
_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  0.141  0.144  0.718  1.0
  Ba  Ba1  1  0.859  0.862  0.282  1.0
  Ca  Ca2  1  0.044  0.045  0.911  1.0
  Ca  Ca3  1  0.956  0.956  0.089  1.0
  Tl  Tl4  1  0.719  0.705  0.563  1.0
  Tl  Tl5  1  0.281  0.267  0.437  1.0
  Cu  Cu6  1  0.500  0.500  0.000  1.0
  Cu  Cu7  1  0.586  0.587  0.827  1.0
  Cu  Cu8  1  0.414  0.414  0.173  1.0
  O  O9  1  0.663  0.673  0.674  1.0
  O  O10  1  0.337  0.347  0.326  1.0
  O  O11  1  0.087  0.587  0.826  1.0
  O  O12  1  0.587  0.087  0.826  1.0
  O  O13  1  0.913  0.413  0.174  1.0
  O  O14  1  0.413  0.914  0.174  1.0
  O  O15  1  0.000  0.500  0.000  1.0
  O  O16  1  0.500  1.000  0.000  1.0
  O  O17  1  0.775  0.876  0.449  1.0
  O  O18  1  0.225  0.325  0.551  1.0
[/CIF]
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