The structure described by LiCuBO3 crystallizes in the orthorhombic Pbca space group. Li(1) is bonded to one O(1) and four equivalent O(3) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Cu(1)O5 square pyramids, corners with four equivalent Li(1)O5 trigonal bipyramids, and edges with four equivalent Li(1)O5 trigonal bipyramids. Cu(1) is bonded to two equivalent O(1) and three equivalent O(2) atoms to form distorted CuO5 square pyramids that share corners with six equivalent Cu(1)O5 square pyramids, corners with two equivalent Li(1)O5 trigonal bipyramids, and  an edgeedge with one Cu(1)O5 square 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 4-coordinate geometry to one Li(1), two equivalent Cu(1), and one B(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to three equivalent Cu(1) and one B(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to four equivalent Li(1) and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCuBO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.818
_cell_length_b   5.168
_cell_length_c   5.245
_cell_angle_alpha   90.001
_cell_angle_beta   90.000
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   455.896
_cell_formula_units_Z   8
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  0.264  0.251  0.506  1.0
  Li  Li1  1  0.264  0.249  0.006  1.0
  Li  Li2  1  0.236  0.751  0.506  1.0
  Li  Li3  1  0.236  0.749  0.006  1.0
  Li  Li4  1  0.764  0.251  0.994  1.0
  Li  Li5  1  0.764  0.249  0.494  1.0
  Li  Li6  1  0.736  0.751  0.994  1.0
  Li  Li7  1  0.736  0.749  0.494  1.0
  Cu  Cu8  1  0.069  0.995  0.311  1.0
  Cu  Cu9  1  0.069  0.505  0.811  1.0
  Cu  Cu10  1  0.432  0.005  0.811  1.0
  Cu  Cu11  1  0.431  0.495  0.311  1.0
  Cu  Cu12  1  0.569  0.995  0.189  1.0
  Cu  Cu13  1  0.569  0.505  0.689  1.0
  Cu  Cu14  1  0.931  0.495  0.189  1.0
  Cu  Cu15  1  0.931  0.005  0.689  1.0
  B  B16  1  0.125  0.487  0.296  1.0
  B  B17  1  0.125  0.013  0.796  1.0
  B  B18  1  0.375  0.987  0.296  1.0
  B  B19  1  0.375  0.513  0.797  1.0
  B  B20  1  0.625  0.487  0.204  1.0
  B  B21  1  0.625  0.013  0.704  1.0
  B  B22  1  0.875  0.987  0.204  1.0
  B  B23  1  0.875  0.513  0.704  1.0
  O  O24  1  0.102  0.666  0.486  1.0
  O  O25  1  0.102  0.835  0.986  1.0
  O  O26  1  0.065  0.148  0.663  1.0
  O  O27  1  0.065  0.352  0.163  1.0
  O  O28  1  0.295  0.954  0.252  1.0
  O  O29  1  0.295  0.546  0.752  1.0
  O  O30  1  0.205  0.454  0.252  1.0
  O  O31  1  0.205  0.046  0.752  1.0
  O  O32  1  0.435  0.647  0.663  1.0
  O  O33  1  0.435  0.852  0.163  1.0
  O  O34  1  0.398  0.166  0.486  1.0
  O  O35  1  0.398  0.335  0.987  1.0
  O  O36  1  0.602  0.666  0.014  1.0
  O  O37  1  0.602  0.834  0.514  1.0
  O  O38  1  0.565  0.148  0.837  1.0
  O  O39  1  0.565  0.352  0.337  1.0
  O  O40  1  0.795  0.954  0.248  1.0
  O  O41  1  0.795  0.546  0.748  1.0
  O  O42  1  0.705  0.454  0.248  1.0
  O  O43  1  0.705  0.046  0.748  1.0
  O  O44  1  0.935  0.648  0.837  1.0
  O  O45  1  0.935  0.852  0.337  1.0
  O  O46  1  0.898  0.165  0.013  1.0
  O  O47  1  0.898  0.334  0.514  1.0
[/CIF]
.
The structure described by LiCuBO3 crystallizes in the orthorhombic Pbca space group. Li(1) is bonded to one O(1) and four equivalent O(3) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Cu(1)O5 square pyramids, corners with four equivalent Li(1)O5 trigonal bipyramids, and edges with four equivalent Li(1)O5 trigonal bipyramids. Cu(1) is bonded to two equivalent O(1) and three equivalent O(2) atoms to form distorted CuO5 square pyramids that share corners with six equivalent Cu(1)O5 square pyramids, corners with two equivalent Li(1)O5 trigonal bipyramids, and  an edgeedge with one Cu(1)O5 square 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 4-coordinate geometry to one Li(1), two equivalent Cu(1), and one B(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to three equivalent Cu(1) and one B(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to four equivalent Li(1) and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCuBO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.818
_cell_length_b   5.168
_cell_length_c   5.245
_cell_angle_alpha   90.001
_cell_angle_beta   90.000
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   455.896
_cell_formula_units_Z   8
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  0.264  0.251  0.506  1.0
  Li  Li1  1  0.264  0.249  0.006  1.0
  Li  Li2  1  0.236  0.751  0.506  1.0
  Li  Li3  1  0.236  0.749  0.006  1.0
  Li  Li4  1  0.764  0.251  0.994  1.0
  Li  Li5  1  0.764  0.249  0.494  1.0
  Li  Li6  1  0.736  0.751  0.994  1.0
  Li  Li7  1  0.736  0.749  0.494  1.0
  Cu  Cu8  1  0.069  0.995  0.311  1.0
  Cu  Cu9  1  0.069  0.505  0.811  1.0
  Cu  Cu10  1  0.432  0.005  0.811  1.0
  Cu  Cu11  1  0.431  0.495  0.311  1.0
  Cu  Cu12  1  0.569  0.995  0.189  1.0
  Cu  Cu13  1  0.569  0.505  0.689  1.0
  Cu  Cu14  1  0.931  0.495  0.189  1.0
  Cu  Cu15  1  0.931  0.005  0.689  1.0
  B  B16  1  0.125  0.487  0.296  1.0
  B  B17  1  0.125  0.013  0.796  1.0
  B  B18  1  0.375  0.987  0.296  1.0
  B  B19  1  0.375  0.513  0.797  1.0
  B  B20  1  0.625  0.487  0.204  1.0
  B  B21  1  0.625  0.013  0.704  1.0
  B  B22  1  0.875  0.987  0.204  1.0
  B  B23  1  0.875  0.513  0.704  1.0
  O  O24  1  0.102  0.666  0.486  1.0
  O  O25  1  0.102  0.835  0.986  1.0
  O  O26  1  0.065  0.148  0.663  1.0
  O  O27  1  0.065  0.352  0.163  1.0
  O  O28  1  0.295  0.954  0.252  1.0
  O  O29  1  0.295  0.546  0.752  1.0
  O  O30  1  0.205  0.454  0.252  1.0
  O  O31  1  0.205  0.046  0.752  1.0
  O  O32  1  0.435  0.647  0.663  1.0
  O  O33  1  0.435  0.852  0.163  1.0
  O  O34  1  0.398  0.166  0.486  1.0
  O  O35  1  0.398  0.335  0.987  1.0
  O  O36  1  0.602  0.666  0.014  1.0
  O  O37  1  0.602  0.834  0.514  1.0
  O  O38  1  0.565  0.148  0.837  1.0
  O  O39  1  0.565  0.352  0.337  1.0
  O  O40  1  0.795  0.954  0.248  1.0
  O  O41  1  0.795  0.546  0.748  1.0
  O  O42  1  0.705  0.454  0.248  1.0
  O  O43  1  0.705  0.046  0.748  1.0
  O  O44  1  0.935  0.648  0.837  1.0
  O  O45  1  0.935  0.852  0.337  1.0
  O  O46  1  0.898  0.165  0.013  1.0
  O  O47  1  0.898  0.334  0.514  1.0
[/CIF]
.