The structure described by LiBaSrNdCu2TlO7 crystallizes in the monoclinic Pm space group. Li(1) is bonded in a distorted trigonal planar geometry to one O(1) and two equivalent O(5) atoms. Ba(1) is bonded in a 5-coordinate geometry to one O(7) 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 in a rectangular see-saw-like geometry to 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 trigonal bipyramids. Tl(1) is bonded in a 3-coordinate geometry to one O(6) and two equivalent O(7) atoms. There are seven inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Nd(1), and two equivalent Cu(1) atoms to form distorted OLiNd2Cu2 trigonal bipyramids that share corners with four equivalent O(4)Sr2Nd2Cu2 octahedra and corners with four equivalent O(1)LiNd2Cu2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 66°. In the second O site, O(2) is bonded in a see-saw-like geometry to 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, corners with four equivalent O(1)LiNd2Cu2 trigonal bipyramids, 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 9-56°. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to two equivalent Li(1) and four equivalent Ba(1) atoms. 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 15-56°. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Ba(1), one Sr(1), and two equivalent Tl(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaSrLiNdTlCu2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.786
_cell_length_b   3.936
_cell_length_c   14.582
_cell_angle_alpha   91.768
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   217.204
_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  0.510  0.870  1.0
  Sr  Sr1  1  0.500  0.496  0.230  1.0
  Li  Li2  1  0.500  0.995  0.717  1.0
  Nd  Nd3  1  0.500  0.522  0.482  1.0
  Tl  Tl4  1  0.000  0.009  0.052  1.0
  Cu  Cu5  1  0.000  0.039  0.598  1.0
  Cu  Cu6  1  0.000  0.008  0.354  1.0
  O  O7  1  0.500  0.034  0.589  1.0
  O  O8  1  0.000  0.536  0.581  1.0
  O  O9  1  0.500  0.010  0.379  1.0
  O  O10  1  0.000  0.509  0.365  1.0
  O  O11  1  0.000  0.029  0.805  1.0
  O  O12  1  0.000  0.987  0.205  1.0
  O  O13  1  0.500  0.414  0.042  1.0
[/CIF]
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The structure described by LiBaSrNdCu2TlO7 crystallizes in the monoclinic Pm space group. Li(1) is bonded in a distorted trigonal planar geometry to one O(1) and two equivalent O(5) atoms. Ba(1) is bonded in a 5-coordinate geometry to one O(7) 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 in a rectangular see-saw-like geometry to 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 trigonal bipyramids. Tl(1) is bonded in a 3-coordinate geometry to one O(6) and two equivalent O(7) atoms. There are seven inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Nd(1), and two equivalent Cu(1) atoms to form distorted OLiNd2Cu2 trigonal bipyramids that share corners with four equivalent O(4)Sr2Nd2Cu2 octahedra and corners with four equivalent O(1)LiNd2Cu2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 66°. In the second O site, O(2) is bonded in a see-saw-like geometry to 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, corners with four equivalent O(1)LiNd2Cu2 trigonal bipyramids, 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 9-56°. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to two equivalent Li(1) and four equivalent Ba(1) atoms. 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 15-56°. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Ba(1), one Sr(1), and two equivalent Tl(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaSrLiNdTlCu2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.786
_cell_length_b   3.936
_cell_length_c   14.582
_cell_angle_alpha   91.768
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   217.204
_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  0.510  0.870  1.0
  Sr  Sr1  1  0.500  0.496  0.230  1.0
  Li  Li2  1  0.500  0.995  0.717  1.0
  Nd  Nd3  1  0.500  0.522  0.482  1.0
  Tl  Tl4  1  0.000  0.009  0.052  1.0
  Cu  Cu5  1  0.000  0.039  0.598  1.0
  Cu  Cu6  1  0.000  0.008  0.354  1.0
  O  O7  1  0.500  0.034  0.589  1.0
  O  O8  1  0.000  0.536  0.581  1.0
  O  O9  1  0.500  0.010  0.379  1.0
  O  O10  1  0.000  0.509  0.365  1.0
  O  O11  1  0.000  0.029  0.805  1.0
  O  O12  1  0.000  0.987  0.205  1.0
  O  O13  1  0.500  0.414  0.042  1.0
[/CIF]
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