The structure described by BaSrNdCu2TlO7 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. Nd(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 to one O(5), two equivalent O(1), and two equivalent O(2) atoms to form distorted corner-sharing CuO5 square pyramids. 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 Nd(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 Nd(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 Nd(1), and two equivalent Cu(2) atoms. In the fourth O site, O(4) is bonded to two equivalent Sr(1), two equivalent Nd(1), and two equivalent Cu(2) atoms to form distorted OSr2Nd2Cu2 octahedra that share corners with two equivalent O(4)Sr2Nd2Cu2 octahedra, corners with four equivalent O(6)Sr4TlCu octahedra, edges with two equivalent O(4)Sr2Nd2Cu2 octahedra, and faces with two equivalent O(6)Sr4TlCu octahedra. The corner-sharing octahedral tilt angles range from 13-56°. 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 distorted OSr4TlCu octahedra that share corners with four equivalent O(4)Sr2Nd2Cu2 octahedra, corners with four equivalent O(6)Sr4TlCu octahedra, edges with four equivalent O(6)Sr4TlCu octahedra, and faces with two equivalent O(4)Sr2Nd2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 17-56°. 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_BaSrNdTlCu2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.888
_cell_length_b   3.918
_cell_length_c   12.628
_cell_angle_alpha   89.818
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   192.367
_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  0.798  1.0
  Sr  Sr1  1  0.500  0.483  0.207  1.0
  Nd  Nd2  1  0.500  0.497  0.495  1.0
  Tl  Tl3  1  0.000  0.914  0.008  1.0
  Cu  Cu4  1  0.000  0.995  0.632  1.0
  Cu  Cu5  1  0.000  0.996  0.354  1.0
  O  O6  1  0.500  0.995  0.617  1.0
  O  O7  1  0.000  0.495  0.618  1.0
  O  O8  1  0.500  0.996  0.373  1.0
  O  O9  1  0.000  0.495  0.371  1.0
  O  O10  1  0.000  0.994  0.839  1.0
  O  O11  1  0.000  0.006  0.175  1.0
  O  O12  1  0.500  0.570  0.012  1.0
[/CIF]
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The structure described by BaSrNdCu2TlO7 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. Nd(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 to one O(5), two equivalent O(1), and two equivalent O(2) atoms to form distorted corner-sharing CuO5 square pyramids. 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 Nd(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 Nd(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 Nd(1), and two equivalent Cu(2) atoms. In the fourth O site, O(4) is bonded to two equivalent Sr(1), two equivalent Nd(1), and two equivalent Cu(2) atoms to form distorted OSr2Nd2Cu2 octahedra that share corners with two equivalent O(4)Sr2Nd2Cu2 octahedra, corners with four equivalent O(6)Sr4TlCu octahedra, edges with two equivalent O(4)Sr2Nd2Cu2 octahedra, and faces with two equivalent O(6)Sr4TlCu octahedra. The corner-sharing octahedral tilt angles range from 13-56°. 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 distorted OSr4TlCu octahedra that share corners with four equivalent O(4)Sr2Nd2Cu2 octahedra, corners with four equivalent O(6)Sr4TlCu octahedra, edges with four equivalent O(6)Sr4TlCu octahedra, and faces with two equivalent O(4)Sr2Nd2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 17-56°. 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_BaSrNdTlCu2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.888
_cell_length_b   3.918
_cell_length_c   12.628
_cell_angle_alpha   89.818
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   192.367
_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  0.798  1.0
  Sr  Sr1  1  0.500  0.483  0.207  1.0
  Nd  Nd2  1  0.500  0.497  0.495  1.0
  Tl  Tl3  1  0.000  0.914  0.008  1.0
  Cu  Cu4  1  0.000  0.995  0.632  1.0
  Cu  Cu5  1  0.000  0.996  0.354  1.0
  O  O6  1  0.500  0.995  0.617  1.0
  O  O7  1  0.000  0.495  0.618  1.0
  O  O8  1  0.500  0.996  0.373  1.0
  O  O9  1  0.000  0.495  0.371  1.0
  O  O10  1  0.000  0.994  0.839  1.0
  O  O11  1  0.000  0.006  0.175  1.0
  O  O12  1  0.500  0.570  0.012  1.0
[/CIF]
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