The crystal structure described by Ba2NdCu2TlO7 crystallizes in the orthorhombic Pmm2 space group. Ba(1) is bonded in a 9-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. Nd(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. Cu(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form distorted corner-sharing CuO5 square pyramids. Tl(1) is bonded in a see-saw-like geometry to two equivalent O(3) and two equivalent O(4) atoms. There are four 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 to four equivalent Ba(1), one Cu(1), and one Tl(1) atom to form a mixture of distorted corner and edge-sharing OBa4TlCu octahedra. The corner-sharing octahedral tilt angles range from 16-20°. In the fourth O site, O(4) is bonded in a see-saw-like geometry to two equivalent Ba(1) and two equivalent Tl(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2NdTlCu2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.929
_cell_length_b   3.948
_cell_length_c   12.882
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   199.828
_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  0.496  0.795  1.0
  Ba  Ba1  1  0.500  0.496  0.205  1.0
  Nd  Nd2  1  0.500  0.500  0.500  1.0
  Tl  Tl3  1  0.000  0.932  0.000  1.0
  Cu  Cu4  1  0.000  1.000  0.636  1.0
  Cu  Cu5  1  0.000  1.000  0.364  1.0
  O  O6  1  0.500  0.999  0.619  1.0
  O  O7  1  0.000  0.500  0.620  1.0
  O  O8  1  0.500  0.999  0.381  1.0
  O  O9  1  0.000  0.500  0.380  1.0
  O  O10  1  0.000  0.008  0.833  1.0
  O  O11  1  0.000  0.008  0.167  1.0
  O  O12  1  0.500  0.612  0.000  1.0
[/CIF]
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The crystal structure described by Ba2NdCu2TlO7 crystallizes in the orthorhombic Pmm2 space group. Ba(1) is bonded in a 9-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. Nd(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. Cu(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form distorted corner-sharing CuO5 square pyramids. Tl(1) is bonded in a see-saw-like geometry to two equivalent O(3) and two equivalent O(4) atoms. There are four 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 to four equivalent Ba(1), one Cu(1), and one Tl(1) atom to form a mixture of distorted corner and edge-sharing OBa4TlCu octahedra. The corner-sharing octahedral tilt angles range from 16-20°. In the fourth O site, O(4) is bonded in a see-saw-like geometry to two equivalent Ba(1) and two equivalent Tl(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2NdTlCu2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.929
_cell_length_b   3.948
_cell_length_c   12.882
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   199.828
_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  0.496  0.795  1.0
  Ba  Ba1  1  0.500  0.496  0.205  1.0
  Nd  Nd2  1  0.500  0.500  0.500  1.0
  Tl  Tl3  1  0.000  0.932  0.000  1.0
  Cu  Cu4  1  0.000  1.000  0.636  1.0
  Cu  Cu5  1  0.000  1.000  0.364  1.0
  O  O6  1  0.500  0.999  0.619  1.0
  O  O7  1  0.000  0.500  0.620  1.0
  O  O8  1  0.500  0.999  0.381  1.0
  O  O9  1  0.000  0.500  0.380  1.0
  O  O10  1  0.000  0.008  0.833  1.0
  O  O11  1  0.000  0.008  0.167  1.0
  O  O12  1  0.500  0.612  0.000  1.0
[/CIF]
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