The material described by LiCuBO3 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form LiO4 trigonal pyramids that share corners with four equivalent Cu(1)O5 trigonal bipyramids,  an edgeedge with one Cu(1)O5 trigonal bipyramid, and  an edgeedge with one Li(1)O4 trigonal pyramid. Cu(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form CuO5 trigonal bipyramids that share corners with four equivalent Li(1)O4 trigonal pyramids, edges with two equivalent Cu(1)O5 trigonal bipyramids, and  an edgeedge with one Li(1)O4 trigonal pyramid. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Cu(1), and one B(1) atom. In the second O site, O(2) is bonded to one Li(1), two equivalent Cu(1), and one B(1) atom to form distorted OLiCu2B tetrahedra that share corners with five equivalent O(3)Li2CuB trigonal pyramids and  an edgeedge with one O(2)LiCu2B tetrahedra. In the third O site, O(3) is bonded to two equivalent Li(1), one Cu(1), and one B(1) atom to form distorted OLi2CuB trigonal pyramids that share corners with five equivalent O(2)LiCu2B tetrahedra and  an edgeedge with one O(3)Li2CuB trigonal pyramid. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCuBO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.191
_cell_length_b   5.208
_cell_length_c   5.561
_cell_angle_alpha   91.046
_cell_angle_beta   114.560
_cell_angle_gamma   119.287
_symmetry_Int_Tables_number   1
_cell_volume   114.508
_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
  Li  Li0  1  0.450  0.385  0.692  1.0
  Li  Li1  1  0.550  0.615  0.308  1.0
  Cu  Cu2  1  0.164  0.774  0.748  1.0
  Cu  Cu3  1  0.836  0.226  0.252  1.0
  B  B4  1  0.817  0.080  0.747  1.0
  B  B5  1  0.183  0.920  0.253  1.0
  O  O6  1  0.023  0.306  0.664  1.0
  O  O7  1  0.639  0.144  0.845  1.0
  O  O8  1  0.765  0.795  0.716  1.0
  O  O9  1  0.235  0.205  0.284  1.0
  O  O10  1  0.361  0.856  0.155  1.0
  O  O11  1  0.977  0.694  0.336  1.0
[/CIF]
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The material described by LiCuBO3 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form LiO4 trigonal pyramids that share corners with four equivalent Cu(1)O5 trigonal bipyramids,  an edgeedge with one Cu(1)O5 trigonal bipyramid, and  an edgeedge with one Li(1)O4 trigonal pyramid. Cu(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form CuO5 trigonal bipyramids that share corners with four equivalent Li(1)O4 trigonal pyramids, edges with two equivalent Cu(1)O5 trigonal bipyramids, and  an edgeedge with one Li(1)O4 trigonal pyramid. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Cu(1), and one B(1) atom. In the second O site, O(2) is bonded to one Li(1), two equivalent Cu(1), and one B(1) atom to form distorted OLiCu2B tetrahedra that share corners with five equivalent O(3)Li2CuB trigonal pyramids and  an edgeedge with one O(2)LiCu2B tetrahedra. In the third O site, O(3) is bonded to two equivalent Li(1), one Cu(1), and one B(1) atom to form distorted OLi2CuB trigonal pyramids that share corners with five equivalent O(2)LiCu2B tetrahedra and  an edgeedge with one O(3)Li2CuB trigonal pyramid. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCuBO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.191
_cell_length_b   5.208
_cell_length_c   5.561
_cell_angle_alpha   91.046
_cell_angle_beta   114.560
_cell_angle_gamma   119.287
_symmetry_Int_Tables_number   1
_cell_volume   114.508
_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
  Li  Li0  1  0.450  0.385  0.692  1.0
  Li  Li1  1  0.550  0.615  0.308  1.0
  Cu  Cu2  1  0.164  0.774  0.748  1.0
  Cu  Cu3  1  0.836  0.226  0.252  1.0
  B  B4  1  0.817  0.080  0.747  1.0
  B  B5  1  0.183  0.920  0.253  1.0
  O  O6  1  0.023  0.306  0.664  1.0
  O  O7  1  0.639  0.144  0.845  1.0
  O  O8  1  0.765  0.795  0.716  1.0
  O  O9  1  0.235  0.205  0.284  1.0
  O  O10  1  0.361  0.856  0.155  1.0
  O  O11  1  0.977  0.694  0.336  1.0
[/CIF]
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