The crystal structure described by LiCuBO3 crystallizes in the monoclinic Cc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), one O(4), and one O(6) atom to form LiO4 tetrahedra that share  a cornercorner with one Cu(2)O5 trigonal bipyramid, corners with three equivalent Cu(1)O5 trigonal bipyramids, corners with two equivalent Li(2)O4 trigonal pyramids, and  an edgeedge with one Cu(2)O5 trigonal bipyramid. In the second Li site, Li(2) is bonded to one O(1), one O(4), one O(5), and one O(6) atom to form distorted LiO4 trigonal pyramids that share corners with two equivalent Li(1)O4 tetrahedra,  a cornercorner with one Cu(1)O5 trigonal bipyramid, corners with three equivalent Cu(2)O5 trigonal bipyramids, and  an edgeedge with one Cu(1)O5 trigonal bipyramid. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one O(2), one O(3), one O(5), and one O(6) atom to form CuO5 trigonal bipyramids that share corners with three equivalent Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid, edges with two equivalent Cu(2)O5 trigonal bipyramids, and  an edgeedge with one Li(2)O4 trigonal pyramid. In the second Cu site, Cu(2) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(5) atom to form CuO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 trigonal pyramids,  an edgeedge with one Li(1)O4 tetrahedra, and edges with two equivalent Cu(1)O5 trigonal bipyramids. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(6) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1), one O(4), and one O(5) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Cu(1), one Cu(2), and one B(2) atom to form distorted OLiCu2B tetrahedra that share corners with two equivalent O(2)LiCu2B tetrahedra and corners with two equivalent O(6)Li2CuB trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), one Cu(1), one Cu(2), and one B(1) atom to form distorted OLiCu2B tetrahedra that share corners with two equivalent O(1)LiCu2B tetrahedra and corners with three equivalent O(6)Li2CuB trigonal pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Cu(1), one Cu(2), and one B(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Cu(2), and one B(2) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Cu(1), one Cu(2), and one B(2) atom. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Cu(1), and one B(1) atom to form distorted corner-sharing OLi2CuB trigonal pyramids. is represented by the CIF file [CIF]
data_LiCuBO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.223
_cell_length_b   5.223
_cell_length_c   9.588
_cell_angle_alpha   88.983
_cell_angle_beta   88.983
_cell_angle_gamma   119.282
_symmetry_Int_Tables_number   1
_cell_volume   227.997
_cell_formula_units_Z   4
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  0.341  0.339  0.093  1.0
  Li  Li1  1  0.339  0.341  0.593  1.0
  Li  Li2  1  0.674  0.655  0.843  1.0
  Li  Li3  1  0.655  0.674  0.343  1.0
  Cu  Cu4  1  0.669  0.020  0.621  1.0
  Cu  Cu5  1  0.981  0.325  0.870  1.0
  Cu  Cu6  1  0.020  0.669  0.121  1.0
  Cu  Cu7  1  0.325  0.981  0.370  1.0
  B  B8  1  0.661  0.999  0.125  1.0
  B  B9  1  0.003  0.341  0.375  1.0
  B  B10  1  0.999  0.661  0.625  1.0
  B  B11  1  0.341  0.003  0.875  1.0
  O  O12  1  0.746  0.080  0.414  1.0
  O  O13  1  0.419  0.034  0.165  1.0
  O  O14  1  0.919  0.251  0.078  1.0
  O  O15  1  0.360  0.270  0.886  1.0
  O  O16  1  0.971  0.581  0.328  1.0
  O  O17  1  0.270  0.360  0.386  1.0
  O  O18  1  0.734  0.647  0.634  1.0
  O  O19  1  0.034  0.419  0.665  1.0
  O  O20  1  0.647  0.734  0.134  1.0
  O  O21  1  0.080  0.746  0.914  1.0
  O  O22  1  0.581  0.971  0.828  1.0
  O  O23  1  0.251  0.919  0.578  1.0
[/CIF]
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The crystal structure described by LiCuBO3 crystallizes in the monoclinic Cc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), one O(4), and one O(6) atom to form LiO4 tetrahedra that share  a cornercorner with one Cu(2)O5 trigonal bipyramid, corners with three equivalent Cu(1)O5 trigonal bipyramids, corners with two equivalent Li(2)O4 trigonal pyramids, and  an edgeedge with one Cu(2)O5 trigonal bipyramid. In the second Li site, Li(2) is bonded to one O(1), one O(4), one O(5), and one O(6) atom to form distorted LiO4 trigonal pyramids that share corners with two equivalent Li(1)O4 tetrahedra,  a cornercorner with one Cu(1)O5 trigonal bipyramid, corners with three equivalent Cu(2)O5 trigonal bipyramids, and  an edgeedge with one Cu(1)O5 trigonal bipyramid. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one O(2), one O(3), one O(5), and one O(6) atom to form CuO5 trigonal bipyramids that share corners with three equivalent Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid, edges with two equivalent Cu(2)O5 trigonal bipyramids, and  an edgeedge with one Li(2)O4 trigonal pyramid. In the second Cu site, Cu(2) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(5) atom to form CuO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 trigonal pyramids,  an edgeedge with one Li(1)O4 tetrahedra, and edges with two equivalent Cu(1)O5 trigonal bipyramids. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(6) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1), one O(4), and one O(5) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Cu(1), one Cu(2), and one B(2) atom to form distorted OLiCu2B tetrahedra that share corners with two equivalent O(2)LiCu2B tetrahedra and corners with two equivalent O(6)Li2CuB trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), one Cu(1), one Cu(2), and one B(1) atom to form distorted OLiCu2B tetrahedra that share corners with two equivalent O(1)LiCu2B tetrahedra and corners with three equivalent O(6)Li2CuB trigonal pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Cu(1), one Cu(2), and one B(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Cu(2), and one B(2) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Cu(1), one Cu(2), and one B(2) atom. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Cu(1), and one B(1) atom to form distorted corner-sharing OLi2CuB trigonal pyramids. is represented by the CIF file [CIF]
data_LiCuBO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.223
_cell_length_b   5.223
_cell_length_c   9.588
_cell_angle_alpha   88.983
_cell_angle_beta   88.983
_cell_angle_gamma   119.282
_symmetry_Int_Tables_number   1
_cell_volume   227.997
_cell_formula_units_Z   4
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  0.341  0.339  0.093  1.0
  Li  Li1  1  0.339  0.341  0.593  1.0
  Li  Li2  1  0.674  0.655  0.843  1.0
  Li  Li3  1  0.655  0.674  0.343  1.0
  Cu  Cu4  1  0.669  0.020  0.621  1.0
  Cu  Cu5  1  0.981  0.325  0.870  1.0
  Cu  Cu6  1  0.020  0.669  0.121  1.0
  Cu  Cu7  1  0.325  0.981  0.370  1.0
  B  B8  1  0.661  0.999  0.125  1.0
  B  B9  1  0.003  0.341  0.375  1.0
  B  B10  1  0.999  0.661  0.625  1.0
  B  B11  1  0.341  0.003  0.875  1.0
  O  O12  1  0.746  0.080  0.414  1.0
  O  O13  1  0.419  0.034  0.165  1.0
  O  O14  1  0.919  0.251  0.078  1.0
  O  O15  1  0.360  0.270  0.886  1.0
  O  O16  1  0.971  0.581  0.328  1.0
  O  O17  1  0.270  0.360  0.386  1.0
  O  O18  1  0.734  0.647  0.634  1.0
  O  O19  1  0.034  0.419  0.665  1.0
  O  O20  1  0.647  0.734  0.134  1.0
  O  O21  1  0.080  0.746  0.914  1.0
  O  O22  1  0.581  0.971  0.828  1.0
  O  O23  1  0.251  0.919  0.578  1.0
[/CIF]
.