The material described by TlBa2Ca3Cu4O11 crystallizes in the orthorhombic Pmm2 space group. Ba(1) is bonded in a 9-coordinate geometry to one O(6), two equivalent O(3), two equivalent O(4), and four equivalent O(5) 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(2) atoms. In the second Ca site, Ca(2) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted rectangular see-saw-like geometry to one O(5), two equivalent O(3), and two equivalent O(4) atoms. In the second Cu site, Cu(2) is bonded in a rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. Tl(1) is bonded in a see-saw-like geometry to two equivalent O(5) and two equivalent O(6) atoms. There are six 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 a mixture of face, corner, and edge-sharing OCa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. 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 a mixture of face, corner, and edge-sharing OCa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ca(2), and two equivalent Cu(1) atoms. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ca(2), and two equivalent Cu(1) atoms. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one Cu(1), and one Tl(1) atom. In the sixth O site, O(6) is bonded in a see-saw-like geometry to two equivalent Ba(1) and two equivalent Tl(1) atoms. is represented by the CIF file [CIF]
data_Ba2Ca3TlCu4O11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.848
_cell_length_b   3.862
_cell_length_c   19.436
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   288.806
_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  0.000  0.987  0.639  1.0
  Ba  Ba1  1  0.000  0.987  0.361  1.0
  Ca  Ca2  1  0.000  0.000  0.000  1.0
  Ca  Ca3  1  0.000  0.998  0.829  1.0
  Ca  Ca4  1  0.000  0.998  0.171  1.0
  Tl  Tl5  1  0.500  0.416  0.500  1.0
  Cu  Cu6  1  0.500  0.496  0.746  1.0
  Cu  Cu7  1  0.500  0.496  0.254  1.0
  Cu  Cu8  1  0.500  0.500  0.916  1.0
  Cu  Cu9  1  0.500  0.500  0.084  1.0
  O  O10  1  0.500  1.000  0.918  1.0
  O  O11  1  0.000  0.500  0.918  1.0
  O  O12  1  0.500  1.000  0.082  1.0
  O  O13  1  0.000  0.500  0.082  1.0
  O  O14  1  0.500  0.995  0.754  1.0
  O  O15  1  0.000  0.496  0.755  1.0
  O  O16  1  0.500  0.995  0.246  1.0
  O  O17  1  0.000  0.496  0.245  1.0
  O  O18  1  0.500  0.495  0.609  1.0
  O  O19  1  0.500  0.495  0.391  1.0
  O  O20  1  0.000  0.065  0.500  1.0
[/CIF]
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The material described by TlBa2Ca3Cu4O11 crystallizes in the orthorhombic Pmm2 space group. Ba(1) is bonded in a 9-coordinate geometry to one O(6), two equivalent O(3), two equivalent O(4), and four equivalent O(5) 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(2) atoms. In the second Ca site, Ca(2) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted rectangular see-saw-like geometry to one O(5), two equivalent O(3), and two equivalent O(4) atoms. In the second Cu site, Cu(2) is bonded in a rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. Tl(1) is bonded in a see-saw-like geometry to two equivalent O(5) and two equivalent O(6) atoms. There are six 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 a mixture of face, corner, and edge-sharing OCa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. 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 a mixture of face, corner, and edge-sharing OCa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ca(2), and two equivalent Cu(1) atoms. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ca(2), and two equivalent Cu(1) atoms. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one Cu(1), and one Tl(1) atom. In the sixth O site, O(6) is bonded in a see-saw-like geometry to two equivalent Ba(1) and two equivalent Tl(1) atoms. is represented by the CIF file [CIF]
data_Ba2Ca3TlCu4O11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.848
_cell_length_b   3.862
_cell_length_c   19.436
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   288.806
_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  0.000  0.987  0.639  1.0
  Ba  Ba1  1  0.000  0.987  0.361  1.0
  Ca  Ca2  1  0.000  0.000  0.000  1.0
  Ca  Ca3  1  0.000  0.998  0.829  1.0
  Ca  Ca4  1  0.000  0.998  0.171  1.0
  Tl  Tl5  1  0.500  0.416  0.500  1.0
  Cu  Cu6  1  0.500  0.496  0.746  1.0
  Cu  Cu7  1  0.500  0.496  0.254  1.0
  Cu  Cu8  1  0.500  0.500  0.916  1.0
  Cu  Cu9  1  0.500  0.500  0.084  1.0
  O  O10  1  0.500  1.000  0.918  1.0
  O  O11  1  0.000  0.500  0.918  1.0
  O  O12  1  0.500  1.000  0.082  1.0
  O  O13  1  0.000  0.500  0.082  1.0
  O  O14  1  0.500  0.995  0.754  1.0
  O  O15  1  0.000  0.496  0.755  1.0
  O  O16  1  0.500  0.995  0.246  1.0
  O  O17  1  0.000  0.496  0.245  1.0
  O  O18  1  0.500  0.495  0.609  1.0
  O  O19  1  0.500  0.495  0.391  1.0
  O  O20  1  0.000  0.065  0.500  1.0
[/CIF]
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