The structure described by BaSrYCu2TlO7 crystallizes in the monoclinic Pm space group. Ba(1) is bonded in a 9-coordinate geometry to one O(7), two equivalent O(1), two equivalent O(2), and four equivalent O(5) atoms. Sr(1) is bonded in a 9-coordinate geometry to one O(7), two equivalent O(3), two equivalent O(4), and four equivalent O(6) atoms. Y(1) 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 square co-planar geometry to one O(5), two equivalent O(1), and two equivalent O(2) atoms. In the second Cu site, Cu(2) is bonded to one O(6), two equivalent O(3), and two equivalent O(4) atoms to form corner-sharing CuO5 square pyramids. Tl(1) is bonded in a see-saw-like geometry to one O(5), one O(6), and two equivalent O(7) atoms. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent Cu(1) atoms. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Y(1), and two equivalent Cu(2) atoms. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Y(1), and two equivalent Cu(2) 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 to four equivalent Sr(1), one Cu(2), and one Tl(1) atom to form a mixture of distorted corner and edge-sharing OSr4TlCu octahedra. The corner-sharing octahedral tilt angles are 17°. In the seventh O site, O(7) is bonded in a see-saw-like geometry to one Ba(1), one Sr(1), and two equivalent Tl(1) atoms. is represented by the CIF card [CIF]
data_BaSrYTlCu2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.851
_cell_length_b   3.870
_cell_length_c   12.495
_cell_angle_alpha   89.836
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   186.228
_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  0.500  0.484  0.794  1.0
  Sr  Sr1  1  0.500  0.484  0.210  1.0
  Y  Y2  1  0.500  0.498  0.496  1.0
  Tl  Tl3  1  0.000  0.917  0.008  1.0
  Cu  Cu4  1  0.000  0.995  0.626  1.0
  Cu  Cu5  1  0.000  0.996  0.359  1.0
  O  O6  1  0.500  0.996  0.610  1.0
  O  O7  1  0.000  0.496  0.611  1.0
  O  O8  1  0.500  0.998  0.380  1.0
  O  O9  1  0.000  0.496  0.379  1.0
  O  O10  1  0.000  0.993  0.838  1.0
  O  O11  1  0.000  0.001  0.178  1.0
  O  O12  1  0.500  0.562  0.011  1.0
[/CIF]
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The structure described by BaSrYCu2TlO7 crystallizes in the monoclinic Pm space group. Ba(1) is bonded in a 9-coordinate geometry to one O(7), two equivalent O(1), two equivalent O(2), and four equivalent O(5) atoms. Sr(1) is bonded in a 9-coordinate geometry to one O(7), two equivalent O(3), two equivalent O(4), and four equivalent O(6) atoms. Y(1) 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 square co-planar geometry to one O(5), two equivalent O(1), and two equivalent O(2) atoms. In the second Cu site, Cu(2) is bonded to one O(6), two equivalent O(3), and two equivalent O(4) atoms to form corner-sharing CuO5 square pyramids. Tl(1) is bonded in a see-saw-like geometry to one O(5), one O(6), and two equivalent O(7) atoms. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent Cu(1) atoms. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Y(1), and two equivalent Cu(2) atoms. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Y(1), and two equivalent Cu(2) 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 to four equivalent Sr(1), one Cu(2), and one Tl(1) atom to form a mixture of distorted corner and edge-sharing OSr4TlCu octahedra. The corner-sharing octahedral tilt angles are 17°. In the seventh O site, O(7) is bonded in a see-saw-like geometry to one Ba(1), one Sr(1), and two equivalent Tl(1) atoms. is represented by the CIF card [CIF]
data_BaSrYTlCu2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.851
_cell_length_b   3.870
_cell_length_c   12.495
_cell_angle_alpha   89.836
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   186.228
_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  0.500  0.484  0.794  1.0
  Sr  Sr1  1  0.500  0.484  0.210  1.0
  Y  Y2  1  0.500  0.498  0.496  1.0
  Tl  Tl3  1  0.000  0.917  0.008  1.0
  Cu  Cu4  1  0.000  0.995  0.626  1.0
  Cu  Cu5  1  0.000  0.996  0.359  1.0
  O  O6  1  0.500  0.996  0.610  1.0
  O  O7  1  0.000  0.496  0.611  1.0
  O  O8  1  0.500  0.998  0.380  1.0
  O  O9  1  0.000  0.496  0.379  1.0
  O  O10  1  0.000  0.993  0.838  1.0
  O  O11  1  0.000  0.001  0.178  1.0
  O  O12  1  0.500  0.562  0.011  1.0
[/CIF]
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