The material described by LiBaYCu2O5 crystallizes in the monoclinic Cm space group. Li(1) is bonded in a 4-coordinate geometry to one Cu(1), one Cu(2), two equivalent O(1), and two equivalent O(2) atoms. Ba(1) is bonded in a 12-coordinate geometry to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. Y(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 6-coordinate geometry to one Li(1), one O(3), and four equivalent O(1) atoms. In the second Cu site, Cu(2) is bonded in a 6-coordinate geometry to one Li(1), one O(3), and four equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Ba(1), one Y(1), and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Ba(1), one Y(1), and two equivalent Cu(2) atoms. In the third O site, O(3) is bonded to four equivalent Ba(1), one Cu(1), and one Cu(2) atom to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. is represented by the CIF card [CIF]
data_BaLiYCu2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.009
_cell_length_b   4.010
_cell_length_c   7.890
_cell_angle_alpha   90.137
_cell_angle_beta   90.143
_cell_angle_gamma   87.763
_symmetry_Int_Tables_number   1
_cell_volume   126.768
_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  0.031  0.031  0.966  1.0
  Li  Li1  1  0.346  0.346  0.465  1.0
  Y  Y2  1  0.929  0.929  0.466  1.0
  Cu  Cu3  1  0.520  0.520  0.716  1.0
  Cu  Cu4  1  0.520  0.520  0.215  1.0
  O  O5  1  0.010  0.488  0.643  1.0
  O  O6  1  0.488  0.010  0.643  1.0
  O  O7  1  0.010  0.488  0.288  1.0
  O  O8  1  0.488  0.010  0.288  1.0
  O  O9  1  0.507  0.507  0.965  1.0
[/CIF]
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The material described by LiBaYCu2O5 crystallizes in the monoclinic Cm space group. Li(1) is bonded in a 4-coordinate geometry to one Cu(1), one Cu(2), two equivalent O(1), and two equivalent O(2) atoms. Ba(1) is bonded in a 12-coordinate geometry to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. Y(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 6-coordinate geometry to one Li(1), one O(3), and four equivalent O(1) atoms. In the second Cu site, Cu(2) is bonded in a 6-coordinate geometry to one Li(1), one O(3), and four equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Ba(1), one Y(1), and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Ba(1), one Y(1), and two equivalent Cu(2) atoms. In the third O site, O(3) is bonded to four equivalent Ba(1), one Cu(1), and one Cu(2) atom to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. is represented by the CIF card [CIF]
data_BaLiYCu2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.009
_cell_length_b   4.010
_cell_length_c   7.890
_cell_angle_alpha   90.137
_cell_angle_beta   90.143
_cell_angle_gamma   87.763
_symmetry_Int_Tables_number   1
_cell_volume   126.768
_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  0.031  0.031  0.966  1.0
  Li  Li1  1  0.346  0.346  0.465  1.0
  Y  Y2  1  0.929  0.929  0.466  1.0
  Cu  Cu3  1  0.520  0.520  0.716  1.0
  Cu  Cu4  1  0.520  0.520  0.215  1.0
  O  O5  1  0.010  0.488  0.643  1.0
  O  O6  1  0.488  0.010  0.643  1.0
  O  O7  1  0.010  0.488  0.288  1.0
  O  O8  1  0.488  0.010  0.288  1.0
  O  O9  1  0.507  0.507  0.965  1.0
[/CIF]
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