The material described by Ba2Ca4Cu5TlO13 crystallizes in the orthorhombic Pmm2 space group. Ba(1) is bonded in a 9-coordinate geometry to one O(6), two equivalent O(4), two equivalent O(5), 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 two equivalent O(1), two equivalent O(2), two equivalent O(7), and two equivalent O(8) 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(4), and two equivalent O(5) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(3), two equivalent O(4), and two equivalent O(5) atoms to form distorted corner-sharing CuO5 square pyramids. 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. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to two equivalent O(7) and two equivalent O(8) atoms. Tl(1) is bonded in a see-saw-like geometry to two equivalent O(3) and two equivalent O(6) atoms. There are eight 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 corner, face, and edge-sharing OCa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 2-66°. 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 distorted corner, face, and edge-sharing OCa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 2-66°. In the third O site, O(3) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one Cu(1), and one Tl(1) atom. 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 two equivalent Ba(1), two equivalent Ca(2), and two equivalent Cu(1) atoms. 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. In the seventh O site, O(7) is bonded to four equivalent Ca(1) and two equivalent Cu(3) atoms to form a mixture of corner, face, and edge-sharing OCa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the eighth O site, O(8) is bonded to four equivalent Ca(1) and two equivalent Cu(3) atoms to form a mixture of corner, face, and edge-sharing OCa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. is represented by the CIF card [CIF]
data_Ba2Ca4TlCu5O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.838
_cell_length_b   3.853
_cell_length_c   22.670
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   335.181
_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  0.011  0.618  1.0
  Ba  Ba1  1  0.000  0.011  0.382  1.0
  Ca  Ca2  1  0.000  0.000  0.927  1.0
  Ca  Ca3  1  0.000  0.000  0.073  1.0
  Ca  Ca4  1  0.000  0.001  0.780  1.0
  Ca  Ca5  1  0.000  0.001  0.220  1.0
  Tl  Tl6  1  0.500  0.584  0.500  1.0
  Cu  Cu7  1  0.500  0.503  0.708  1.0
  Cu  Cu8  1  0.500  0.503  0.292  1.0
  Cu  Cu9  1  0.500  0.500  0.855  1.0
  Cu  Cu10  1  0.500  0.500  0.145  1.0
  Cu  Cu11  1  0.500  0.500  0.000  1.0
  O  O12  1  0.500  0.000  0.858  1.0
  O  O13  1  0.000  0.500  0.858  1.0
  O  O14  1  0.500  0.000  0.142  1.0
  O  O15  1  0.000  0.500  0.142  1.0
  O  O16  1  0.500  0.503  0.593  1.0
  O  O17  1  0.500  0.503  0.407  1.0
  O  O18  1  0.500  0.003  0.717  1.0
  O  O19  1  0.000  0.502  0.718  1.0
  O  O20  1  0.500  0.003  0.283  1.0
  O  O21  1  0.000  0.502  0.282  1.0
  O  O22  1  0.000  0.937  0.500  1.0
  O  O23  1  0.500  0.000  0.000  1.0
  O  O24  1  0.000  0.500  0.000  1.0
[/CIF]
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The material described by Ba2Ca4Cu5TlO13 crystallizes in the orthorhombic Pmm2 space group. Ba(1) is bonded in a 9-coordinate geometry to one O(6), two equivalent O(4), two equivalent O(5), 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 two equivalent O(1), two equivalent O(2), two equivalent O(7), and two equivalent O(8) 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(4), and two equivalent O(5) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(3), two equivalent O(4), and two equivalent O(5) atoms to form distorted corner-sharing CuO5 square pyramids. 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. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to two equivalent O(7) and two equivalent O(8) atoms. Tl(1) is bonded in a see-saw-like geometry to two equivalent O(3) and two equivalent O(6) atoms. There are eight 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 corner, face, and edge-sharing OCa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 2-66°. 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 distorted corner, face, and edge-sharing OCa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 2-66°. In the third O site, O(3) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one Cu(1), and one Tl(1) atom. 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 two equivalent Ba(1), two equivalent Ca(2), and two equivalent Cu(1) atoms. 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. In the seventh O site, O(7) is bonded to four equivalent Ca(1) and two equivalent Cu(3) atoms to form a mixture of corner, face, and edge-sharing OCa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the eighth O site, O(8) is bonded to four equivalent Ca(1) and two equivalent Cu(3) atoms to form a mixture of corner, face, and edge-sharing OCa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. is represented by the CIF card [CIF]
data_Ba2Ca4TlCu5O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.838
_cell_length_b   3.853
_cell_length_c   22.670
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   335.181
_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  0.011  0.618  1.0
  Ba  Ba1  1  0.000  0.011  0.382  1.0
  Ca  Ca2  1  0.000  0.000  0.927  1.0
  Ca  Ca3  1  0.000  0.000  0.073  1.0
  Ca  Ca4  1  0.000  0.001  0.780  1.0
  Ca  Ca5  1  0.000  0.001  0.220  1.0
  Tl  Tl6  1  0.500  0.584  0.500  1.0
  Cu  Cu7  1  0.500  0.503  0.708  1.0
  Cu  Cu8  1  0.500  0.503  0.292  1.0
  Cu  Cu9  1  0.500  0.500  0.855  1.0
  Cu  Cu10  1  0.500  0.500  0.145  1.0
  Cu  Cu11  1  0.500  0.500  0.000  1.0
  O  O12  1  0.500  0.000  0.858  1.0
  O  O13  1  0.000  0.500  0.858  1.0
  O  O14  1  0.500  0.000  0.142  1.0
  O  O15  1  0.000  0.500  0.142  1.0
  O  O16  1  0.500  0.503  0.593  1.0
  O  O17  1  0.500  0.503  0.407  1.0
  O  O18  1  0.500  0.003  0.717  1.0
  O  O19  1  0.000  0.502  0.718  1.0
  O  O20  1  0.500  0.003  0.283  1.0
  O  O21  1  0.000  0.502  0.282  1.0
  O  O22  1  0.000  0.937  0.500  1.0
  O  O23  1  0.500  0.000  0.000  1.0
  O  O24  1  0.000  0.500  0.000  1.0
[/CIF]
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