The compound described by LiBa2LaCu3O7 crystallizes in the monoclinic Cm space group. Li(1) is bonded in a 3-coordinate geometry to one O(4) and two equivalent O(1) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(3) and four equivalent O(4) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(3) atoms. La(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a rectangular see-saw-like geometry to four equivalent O(1) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to four equivalent O(2) atoms. In the third Cu site, Cu(3) is bonded to one O(4) and four equivalent O(3) atoms to form corner-sharing CuO5 square pyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent La(1), and two equivalent Cu(1) atoms to form distorted OLiLa2Cu2 square pyramids that share corners with six equivalent O(2)Ba2La2Cu2 octahedra, corners with four equivalent O(1)LiLa2Cu2 square pyramids,  an edgeedge with one O(2)Ba2La2Cu2 octahedra, edges with three equivalent O(1)LiLa2Cu2 square pyramids, and  a faceface with one O(1)LiLa2Cu2 square pyramid. The corner-sharing octahedral tilt angles range from 1-68°. In the second O site, O(2) is bonded to two equivalent Ba(2), two equivalent La(1), and two equivalent Cu(2) atoms to form distorted OBa2La2Cu2 octahedra that share corners with two equivalent O(2)Ba2La2Cu2 octahedra, corners with six equivalent O(3)Ba4Cu2 octahedra, corners with six equivalent O(1)LiLa2Cu2 square pyramids,  an edgeedge with one O(3)Ba4Cu2 octahedra, edges with two equivalent O(2)Ba2La2Cu2 octahedra,  an edgeedge with one O(1)LiLa2Cu2 square pyramid, and faces with four equivalent O(2)Ba2La2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 2-61°. In the third O site, O(3) 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(3)Ba4Cu2 octahedra, corners with six equivalent O(2)Ba2La2Cu2 octahedra,  an edgeedge with one O(2)Ba2La2Cu2 octahedra, edges with two equivalent O(3)Ba4Cu2 octahedra, and faces with four equivalent O(3)Ba4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 6-61°. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Li(1), four equivalent Ba(1), and one Cu(3) atom. is represented by the CIF file [CIF]
data_Ba2LiLaCu3O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.988
_cell_length_b   3.988
_cell_length_c   12.832
_cell_angle_alpha   96.497
_cell_angle_beta   96.490
_cell_angle_gamma   89.611
_symmetry_Int_Tables_number   1
_cell_volume   201.445
_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  0.358  0.358  0.879  1.0
  Ba  Ba1  1  0.465  0.465  0.179  1.0
  Li  Li2  1  0.770  0.770  0.704  1.0
  La  La3  1  0.574  0.574  0.476  1.0
  Cu  Cu4  1  0.134  0.134  0.605  1.0
  Cu  Cu5  1  0.029  0.028  0.350  1.0
  Cu  Cu6  1  0.906  0.906  0.015  1.0
  O  O7  1  0.630  0.119  0.602  1.0
  O  O8  1  0.119  0.631  0.602  1.0
  O  O9  1  0.529  0.029  0.352  1.0
  O  O10  1  0.029  0.530  0.352  1.0
  O  O11  1  0.916  0.414  0.039  1.0
  O  O12  1  0.415  0.916  0.039  1.0
  O  O13  1  0.843  0.842  0.849  1.0
[/CIF]
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The compound described by LiBa2LaCu3O7 crystallizes in the monoclinic Cm space group. Li(1) is bonded in a 3-coordinate geometry to one O(4) and two equivalent O(1) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(3) and four equivalent O(4) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(3) atoms. La(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a rectangular see-saw-like geometry to four equivalent O(1) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to four equivalent O(2) atoms. In the third Cu site, Cu(3) is bonded to one O(4) and four equivalent O(3) atoms to form corner-sharing CuO5 square pyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent La(1), and two equivalent Cu(1) atoms to form distorted OLiLa2Cu2 square pyramids that share corners with six equivalent O(2)Ba2La2Cu2 octahedra, corners with four equivalent O(1)LiLa2Cu2 square pyramids,  an edgeedge with one O(2)Ba2La2Cu2 octahedra, edges with three equivalent O(1)LiLa2Cu2 square pyramids, and  a faceface with one O(1)LiLa2Cu2 square pyramid. The corner-sharing octahedral tilt angles range from 1-68°. In the second O site, O(2) is bonded to two equivalent Ba(2), two equivalent La(1), and two equivalent Cu(2) atoms to form distorted OBa2La2Cu2 octahedra that share corners with two equivalent O(2)Ba2La2Cu2 octahedra, corners with six equivalent O(3)Ba4Cu2 octahedra, corners with six equivalent O(1)LiLa2Cu2 square pyramids,  an edgeedge with one O(3)Ba4Cu2 octahedra, edges with two equivalent O(2)Ba2La2Cu2 octahedra,  an edgeedge with one O(1)LiLa2Cu2 square pyramid, and faces with four equivalent O(2)Ba2La2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 2-61°. In the third O site, O(3) 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(3)Ba4Cu2 octahedra, corners with six equivalent O(2)Ba2La2Cu2 octahedra,  an edgeedge with one O(2)Ba2La2Cu2 octahedra, edges with two equivalent O(3)Ba4Cu2 octahedra, and faces with four equivalent O(3)Ba4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 6-61°. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Li(1), four equivalent Ba(1), and one Cu(3) atom. is represented by the CIF file [CIF]
data_Ba2LiLaCu3O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.988
_cell_length_b   3.988
_cell_length_c   12.832
_cell_angle_alpha   96.497
_cell_angle_beta   96.490
_cell_angle_gamma   89.611
_symmetry_Int_Tables_number   1
_cell_volume   201.445
_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  0.358  0.358  0.879  1.0
  Ba  Ba1  1  0.465  0.465  0.179  1.0
  Li  Li2  1  0.770  0.770  0.704  1.0
  La  La3  1  0.574  0.574  0.476  1.0
  Cu  Cu4  1  0.134  0.134  0.605  1.0
  Cu  Cu5  1  0.029  0.028  0.350  1.0
  Cu  Cu6  1  0.906  0.906  0.015  1.0
  O  O7  1  0.630  0.119  0.602  1.0
  O  O8  1  0.119  0.631  0.602  1.0
  O  O9  1  0.529  0.029  0.352  1.0
  O  O10  1  0.029  0.530  0.352  1.0
  O  O11  1  0.916  0.414  0.039  1.0
  O  O12  1  0.415  0.916  0.039  1.0
  O  O13  1  0.843  0.842  0.849  1.0
[/CIF]
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