The compound described by Sr2NdCu2TlO7 crystallizes in the orthorhombic Pmm2 space group. Sr(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 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 to two equivalent Sr(1), two equivalent Nd(1), and two equivalent Cu(1) atoms to form distorted OSr2Nd2Cu2 octahedra that share corners with four equivalent O(1)Sr2Nd2Cu2 octahedra, corners with four equivalent O(2)Sr2Nd2Cu2 octahedra, corners with four equivalent O(3)Sr4TlCu octahedra, edges with three equivalent O(1)Sr2Nd2Cu2 octahedra, faces with two equivalent O(3)Sr4TlCu octahedra, and faces with four equivalent O(2)Sr2Nd2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the second O site, O(2) is bonded to two equivalent Sr(1), two equivalent Nd(1), and two equivalent Cu(1) atoms to form distorted OSr2Nd2Cu2 octahedra that share corners with four equivalent O(1)Sr2Nd2Cu2 octahedra, corners with four equivalent O(2)Sr2Nd2Cu2 octahedra, corners with four equivalent O(3)Sr4TlCu octahedra, edges with three equivalent O(2)Sr2Nd2Cu2 octahedra, faces with two equivalent O(3)Sr4TlCu octahedra, and faces with four equivalent O(1)Sr2Nd2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the third O site, O(3) is bonded to four equivalent Sr(1), one Cu(1), and one Tl(1) atom to form distorted OSr4TlCu octahedra that share corners with four equivalent O(1)Sr2Nd2Cu2 octahedra, corners with four equivalent O(2)Sr2Nd2Cu2 octahedra, corners with five equivalent O(3)Sr4TlCu octahedra, edges with four equivalent O(3)Sr4TlCu octahedra, faces with two equivalent O(1)Sr2Nd2Cu2 octahedra, and faces with two equivalent O(2)Sr2Nd2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 15-55°. In the fourth O site, O(4) is bonded in a see-saw-like geometry to two equivalent Sr(1) and two equivalent Tl(1) atoms. is represented by the CIF card [CIF]
data_Sr2NdTlCu2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.860
_cell_length_b   3.873
_cell_length_c   12.315
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   184.089
_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
  Sr  Sr0  1  0.500  0.490  0.795  1.0
  Sr  Sr1  1  0.500  0.490  0.205  1.0
  Nd  Nd2  1  0.500  0.499  0.500  1.0
  Tl  Tl3  1  0.000  0.926  0.000  1.0
  Cu  Cu4  1  0.000  0.998  0.644  1.0
  Cu  Cu5  1  0.000  0.998  0.356  1.0
  O  O6  1  0.500  0.999  0.626  1.0
  O  O7  1  0.000  0.498  0.627  1.0
  O  O8  1  0.500  0.999  0.374  1.0
  O  O9  1  0.000  0.498  0.373  1.0
  O  O10  1  0.000  0.997  0.828  1.0
  O  O11  1  0.000  0.997  0.172  1.0
  O  O12  1  0.500  0.540  0.000  1.0
[/CIF]
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The compound described by Sr2NdCu2TlO7 crystallizes in the orthorhombic Pmm2 space group. Sr(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 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 to two equivalent Sr(1), two equivalent Nd(1), and two equivalent Cu(1) atoms to form distorted OSr2Nd2Cu2 octahedra that share corners with four equivalent O(1)Sr2Nd2Cu2 octahedra, corners with four equivalent O(2)Sr2Nd2Cu2 octahedra, corners with four equivalent O(3)Sr4TlCu octahedra, edges with three equivalent O(1)Sr2Nd2Cu2 octahedra, faces with two equivalent O(3)Sr4TlCu octahedra, and faces with four equivalent O(2)Sr2Nd2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the second O site, O(2) is bonded to two equivalent Sr(1), two equivalent Nd(1), and two equivalent Cu(1) atoms to form distorted OSr2Nd2Cu2 octahedra that share corners with four equivalent O(1)Sr2Nd2Cu2 octahedra, corners with four equivalent O(2)Sr2Nd2Cu2 octahedra, corners with four equivalent O(3)Sr4TlCu octahedra, edges with three equivalent O(2)Sr2Nd2Cu2 octahedra, faces with two equivalent O(3)Sr4TlCu octahedra, and faces with four equivalent O(1)Sr2Nd2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the third O site, O(3) is bonded to four equivalent Sr(1), one Cu(1), and one Tl(1) atom to form distorted OSr4TlCu octahedra that share corners with four equivalent O(1)Sr2Nd2Cu2 octahedra, corners with four equivalent O(2)Sr2Nd2Cu2 octahedra, corners with five equivalent O(3)Sr4TlCu octahedra, edges with four equivalent O(3)Sr4TlCu octahedra, faces with two equivalent O(1)Sr2Nd2Cu2 octahedra, and faces with two equivalent O(2)Sr2Nd2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 15-55°. In the fourth O site, O(4) is bonded in a see-saw-like geometry to two equivalent Sr(1) and two equivalent Tl(1) atoms. is represented by the CIF card [CIF]
data_Sr2NdTlCu2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.860
_cell_length_b   3.873
_cell_length_c   12.315
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   184.089
_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
  Sr  Sr0  1  0.500  0.490  0.795  1.0
  Sr  Sr1  1  0.500  0.490  0.205  1.0
  Nd  Nd2  1  0.500  0.499  0.500  1.0
  Tl  Tl3  1  0.000  0.926  0.000  1.0
  Cu  Cu4  1  0.000  0.998  0.644  1.0
  Cu  Cu5  1  0.000  0.998  0.356  1.0
  O  O6  1  0.500  0.999  0.626  1.0
  O  O7  1  0.000  0.498  0.627  1.0
  O  O8  1  0.500  0.999  0.374  1.0
  O  O9  1  0.000  0.498  0.373  1.0
  O  O10  1  0.000  0.997  0.828  1.0
  O  O11  1  0.000  0.997  0.172  1.0
  O  O12  1  0.500  0.540  0.000  1.0
[/CIF]
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