The structure described by LiBa2LaCu3O7 crystallizes in the monoclinic Pm space group. Li(1) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(6) atom. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(5), two equivalent O(6), and four equivalent O(7) atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Cu(1)O5 trigonal bipyramids. In the second Ba site, Ba(2) is bonded in a 5-coordinate geometry to one O(4), two equivalent O(5), and two equivalent O(6) atoms. La(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 three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(7), two equivalent O(1), and two equivalent O(2) atoms to form CuO5 trigonal bipyramids that share corners with four equivalent Cu(1)O5 trigonal bipyramids and faces with four equivalent Ba(1)O12 cuboctahedra. In the second Cu site, Cu(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(3) and two equivalent O(4) atoms. In the third Cu site, Cu(3) is bonded in a 5-coordinate geometry to one O(7), two equivalent O(5), and two equivalent O(6) atoms. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent La(1), and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent La(1), and two equivalent Cu(1) atoms to form distorted OBa2La2Cu2 octahedra that share corners with two equivalent O(2)Ba2La2Cu2 octahedra, corners with two equivalent O(5)Ba4Cu2 octahedra, corners with four equivalent O(7)Ba4Cu2 octahedra, corners with two equivalent O(4)BaLa2Cu2 trigonal bipyramids,  an edgeedge with one O(5)Ba4Cu2 octahedra, edges with two equivalent O(2)Ba2La2Cu2 octahedra,  an edgeedge with one O(4)BaLa2Cu2 trigonal bipyramid, and faces with two equivalent O(7)Ba4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 1-64°. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), two equivalent La(1), and two equivalent Cu(2) atoms. In the fourth O site, O(4) is bonded to one Ba(2), two equivalent La(1), and two equivalent Cu(2) atoms to form OBaLa2Cu2 trigonal bipyramids that share corners with two equivalent O(2)Ba2La2Cu2 octahedra, corners with two equivalent O(5)Ba4Cu2 octahedra, corners with four equivalent O(4)BaLa2Cu2 trigonal bipyramids, and  an edgeedge with one O(2)Ba2La2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-74°. In the fifth O site, O(5) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Cu(3) atoms to form distorted OBa4Cu2 octahedra that share corners with two equivalent O(2)Ba2La2Cu2 octahedra, corners with two equivalent O(5)Ba4Cu2 octahedra, corners with four equivalent O(7)Ba4Cu2 octahedra, corners with two equivalent O(4)BaLa2Cu2 trigonal bipyramids,  an edgeedge with one O(2)Ba2La2Cu2 octahedra, edges with two equivalent O(5)Ba4Cu2 octahedra, and faces with two equivalent O(7)Ba4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 1-63°. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Li(1), two equivalent Ba(1), two equivalent Ba(2), and two equivalent Cu(3) atoms. In the seventh O site, O(7) is bonded to four equivalent Ba(1), one Cu(1), and one Cu(3) atom to form distorted OBa4Cu2 octahedra that share corners with four equivalent O(2)Ba2La2Cu2 octahedra, corners with four equivalent O(5)Ba4Cu2 octahedra, corners with four equivalent O(7)Ba4Cu2 octahedra, edges with four equivalent O(7)Ba4Cu2 octahedra, faces with two equivalent O(2)Ba2La2Cu2 octahedra, and faces with two equivalent O(5)Ba4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 2-64°. is represented by the CIF card [CIF]
data_Ba2LiLaCu3O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.001
_cell_length_b   4.232
_cell_length_c   11.505
_cell_angle_alpha   90.000
_cell_angle_beta   87.853
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   194.677
_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  0.504  0.500  0.824  1.0
  Ba  Ba1  1  0.379  0.500  0.161  1.0
  Li  Li2  1  0.755  0.000  0.193  1.0
  La  La3  1  0.538  0.500  0.498  1.0
  Cu  Cu4  1  0.020  0.000  0.647  1.0
  Cu  Cu5  1  0.056  0.000  0.367  1.0
  Cu  Cu6  1  0.975  0.000  0.990  1.0
  O  O7  1  0.524  0.000  0.613  1.0
  O  O8  1  0.020  0.500  0.628  1.0
  O  O9  1  0.555  0.000  0.343  1.0
  O  O10  1  0.041  0.500  0.364  1.0
  O  O11  1  0.950  0.500  0.010  1.0
  O  O12  1  0.497  0.000  0.048  1.0
  O  O13  1  0.018  0.000  0.821  1.0
[/CIF]
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The structure described by LiBa2LaCu3O7 crystallizes in the monoclinic Pm space group. Li(1) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(6) atom. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(5), two equivalent O(6), and four equivalent O(7) atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Cu(1)O5 trigonal bipyramids. In the second Ba site, Ba(2) is bonded in a 5-coordinate geometry to one O(4), two equivalent O(5), and two equivalent O(6) atoms. La(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 three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(7), two equivalent O(1), and two equivalent O(2) atoms to form CuO5 trigonal bipyramids that share corners with four equivalent Cu(1)O5 trigonal bipyramids and faces with four equivalent Ba(1)O12 cuboctahedra. In the second Cu site, Cu(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(3) and two equivalent O(4) atoms. In the third Cu site, Cu(3) is bonded in a 5-coordinate geometry to one O(7), two equivalent O(5), and two equivalent O(6) atoms. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent La(1), and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent La(1), and two equivalent Cu(1) atoms to form distorted OBa2La2Cu2 octahedra that share corners with two equivalent O(2)Ba2La2Cu2 octahedra, corners with two equivalent O(5)Ba4Cu2 octahedra, corners with four equivalent O(7)Ba4Cu2 octahedra, corners with two equivalent O(4)BaLa2Cu2 trigonal bipyramids,  an edgeedge with one O(5)Ba4Cu2 octahedra, edges with two equivalent O(2)Ba2La2Cu2 octahedra,  an edgeedge with one O(4)BaLa2Cu2 trigonal bipyramid, and faces with two equivalent O(7)Ba4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 1-64°. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), two equivalent La(1), and two equivalent Cu(2) atoms. In the fourth O site, O(4) is bonded to one Ba(2), two equivalent La(1), and two equivalent Cu(2) atoms to form OBaLa2Cu2 trigonal bipyramids that share corners with two equivalent O(2)Ba2La2Cu2 octahedra, corners with two equivalent O(5)Ba4Cu2 octahedra, corners with four equivalent O(4)BaLa2Cu2 trigonal bipyramids, and  an edgeedge with one O(2)Ba2La2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-74°. In the fifth O site, O(5) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Cu(3) atoms to form distorted OBa4Cu2 octahedra that share corners with two equivalent O(2)Ba2La2Cu2 octahedra, corners with two equivalent O(5)Ba4Cu2 octahedra, corners with four equivalent O(7)Ba4Cu2 octahedra, corners with two equivalent O(4)BaLa2Cu2 trigonal bipyramids,  an edgeedge with one O(2)Ba2La2Cu2 octahedra, edges with two equivalent O(5)Ba4Cu2 octahedra, and faces with two equivalent O(7)Ba4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 1-63°. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Li(1), two equivalent Ba(1), two equivalent Ba(2), and two equivalent Cu(3) atoms. In the seventh O site, O(7) is bonded to four equivalent Ba(1), one Cu(1), and one Cu(3) atom to form distorted OBa4Cu2 octahedra that share corners with four equivalent O(2)Ba2La2Cu2 octahedra, corners with four equivalent O(5)Ba4Cu2 octahedra, corners with four equivalent O(7)Ba4Cu2 octahedra, edges with four equivalent O(7)Ba4Cu2 octahedra, faces with two equivalent O(2)Ba2La2Cu2 octahedra, and faces with two equivalent O(5)Ba4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 2-64°. is represented by the CIF card [CIF]
data_Ba2LiLaCu3O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.001
_cell_length_b   4.232
_cell_length_c   11.505
_cell_angle_alpha   90.000
_cell_angle_beta   87.853
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   194.677
_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  0.504  0.500  0.824  1.0
  Ba  Ba1  1  0.379  0.500  0.161  1.0
  Li  Li2  1  0.755  0.000  0.193  1.0
  La  La3  1  0.538  0.500  0.498  1.0
  Cu  Cu4  1  0.020  0.000  0.647  1.0
  Cu  Cu5  1  0.056  0.000  0.367  1.0
  Cu  Cu6  1  0.975  0.000  0.990  1.0
  O  O7  1  0.524  0.000  0.613  1.0
  O  O8  1  0.020  0.500  0.628  1.0
  O  O9  1  0.555  0.000  0.343  1.0
  O  O10  1  0.041  0.500  0.364  1.0
  O  O11  1  0.950  0.500  0.010  1.0
  O  O12  1  0.497  0.000  0.048  1.0
  O  O13  1  0.018  0.000  0.821  1.0
[/CIF]
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