The material described by LiBa2(CuO2)3 crystallizes in the orthorhombic Fmmm space group. Li(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four 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(1) and four equivalent O(2) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to two equivalent O(2) and eight equivalent O(1) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to four equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Li(1), one Ba(1), two equivalent Ba(2), one Cu(1), and one Cu(2) atom. In the second O site, O(2) is bonded to one Li(1), one Ba(2), two equivalent Ba(1), and two equivalent Cu(1) atoms to form a mixture of distorted corner, edge, and face-sharing OBa3LiCu2 octahedra. The corner-sharing octahedral tilt angles range from 35-70°. is represented by the CIF file [CIF]
data_Ba2Li(CuO2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.171
_cell_length_b   8.249
_cell_length_c   7.128
_cell_angle_alpha   72.817
_cell_angle_beta   59.236
_cell_angle_gamma   47.947
_symmetry_Int_Tables_number   1
_cell_volume   343.089
_cell_formula_units_Z   2
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  0.750  0.750  0.750  1.0
  Ba  Ba1  1  0.250  0.250  0.250  1.0
  Ba  Ba2  1  0.230  0.770  0.230  1.0
  Ba  Ba3  1  0.770  0.230  0.770  1.0
  Li  Li4  1  0.666  0.666  0.334  1.0
  Li  Li5  1  0.334  0.334  0.666  1.0
  Cu  Cu6  1  0.996  0.310  0.004  1.0
  Cu  Cu7  1  0.690  0.004  0.310  1.0
  Cu  Cu8  1  0.004  0.690  0.996  1.0
  Cu  Cu9  1  0.310  0.996  0.690  1.0
  Cu  Cu10  1  0.679  0.321  0.321  1.0
  Cu  Cu11  1  0.321  0.679  0.679  1.0
  O  O12  1  0.897  0.295  0.323  1.0
  O  O13  1  0.485  0.323  0.295  1.0
  O  O14  1  0.677  0.515  0.103  1.0
  O  O15  1  0.705  0.103  0.515  1.0
  O  O16  1  0.103  0.705  0.677  1.0
  O  O17  1  0.515  0.677  0.705  1.0
  O  O18  1  0.922  0.694  0.306  1.0
  O  O19  1  0.078  0.306  0.694  1.0
  O  O20  1  0.323  0.485  0.897  1.0
  O  O21  1  0.295  0.897  0.485  1.0
  O  O22  1  0.694  0.922  0.078  1.0
  O  O23  1  0.306  0.078  0.922  1.0
[/CIF]
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The material described by LiBa2(CuO2)3 crystallizes in the orthorhombic Fmmm space group. Li(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four 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(1) and four equivalent O(2) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to two equivalent O(2) and eight equivalent O(1) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to four equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Li(1), one Ba(1), two equivalent Ba(2), one Cu(1), and one Cu(2) atom. In the second O site, O(2) is bonded to one Li(1), one Ba(2), two equivalent Ba(1), and two equivalent Cu(1) atoms to form a mixture of distorted corner, edge, and face-sharing OBa3LiCu2 octahedra. The corner-sharing octahedral tilt angles range from 35-70°. is represented by the CIF file [CIF]
data_Ba2Li(CuO2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.171
_cell_length_b   8.249
_cell_length_c   7.128
_cell_angle_alpha   72.817
_cell_angle_beta   59.236
_cell_angle_gamma   47.947
_symmetry_Int_Tables_number   1
_cell_volume   343.089
_cell_formula_units_Z   2
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  0.750  0.750  0.750  1.0
  Ba  Ba1  1  0.250  0.250  0.250  1.0
  Ba  Ba2  1  0.230  0.770  0.230  1.0
  Ba  Ba3  1  0.770  0.230  0.770  1.0
  Li  Li4  1  0.666  0.666  0.334  1.0
  Li  Li5  1  0.334  0.334  0.666  1.0
  Cu  Cu6  1  0.996  0.310  0.004  1.0
  Cu  Cu7  1  0.690  0.004  0.310  1.0
  Cu  Cu8  1  0.004  0.690  0.996  1.0
  Cu  Cu9  1  0.310  0.996  0.690  1.0
  Cu  Cu10  1  0.679  0.321  0.321  1.0
  Cu  Cu11  1  0.321  0.679  0.679  1.0
  O  O12  1  0.897  0.295  0.323  1.0
  O  O13  1  0.485  0.323  0.295  1.0
  O  O14  1  0.677  0.515  0.103  1.0
  O  O15  1  0.705  0.103  0.515  1.0
  O  O16  1  0.103  0.705  0.677  1.0
  O  O17  1  0.515  0.677  0.705  1.0
  O  O18  1  0.922  0.694  0.306  1.0
  O  O19  1  0.078  0.306  0.694  1.0
  O  O20  1  0.323  0.485  0.897  1.0
  O  O21  1  0.295  0.897  0.485  1.0
  O  O22  1  0.694  0.922  0.078  1.0
  O  O23  1  0.306  0.078  0.922  1.0
[/CIF]
.