The structure described by LiCuBO3 crystallizes in the triclinic P1 space group. There are nine inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(15), two equivalent O(1), and two equivalent O(3) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Cu(3)O4 tetrahedra, corners with two equivalent Cu(7)O4 tetrahedra, and edges with two equivalent Li(1)O5 trigonal bipyramids. In the second Li site, Li(2) is bonded to one O(5), two equivalent O(2), and two equivalent O(6) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Cu(8)O4 tetrahedra and edges with two equivalent Li(2)O5 trigonal bipyramids. In the third Li site, Li(3) is bonded to one O(4), two equivalent O(7), and two equivalent O(9) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Cu(6)O4 tetrahedra and edges with two equivalent Li(3)O5 trigonal bipyramids. In the fourth Li site, Li(4) is bonded to one O(27), two equivalent O(10), and two equivalent O(8) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Cu(3)O4 tetrahedra, corners with two equivalent Cu(9)O4 tetrahedra, and edges with two equivalent Li(4)O5 trigonal bipyramids. In the fifth Li site, Li(5) is bonded to one O(16), two equivalent O(11), and two equivalent O(14) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Cu(5)O4 tetrahedra and edges with two equivalent Li(5)O5 trigonal bipyramids. In the sixth Li site, Li(6) is bonded to one O(18), two equivalent O(13), and two equivalent O(21) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Cu(3)O4 tetrahedra, corners with two equivalent Cu(5)O4 tetrahedra, corners with two equivalent Cu(6)O4 tetrahedra, and edges with two equivalent Li(6)O5 trigonal bipyramids. In the seventh Li site, Li(7) is bonded to one O(20), two equivalent O(12), and two equivalent O(19) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Cu(7)O4 tetrahedra, corners with two equivalent Cu(9)O4 tetrahedra, and edges with two equivalent Li(7)O5 trigonal bipyramids. In the eighth Li site, Li(8) is bonded to one O(17), two equivalent O(23), and two equivalent O(24) atoms to form distorted LiO5 square pyramids that share corners with two equivalent Cu(5)O4 tetrahedra, corners with two equivalent Cu(7)O4 tetrahedra, corners with two equivalent Cu(8)O4 tetrahedra, and edges with two equivalent Li(8)O5 square pyramids. In the ninth Li site, Li(9) is bonded to one O(26), two equivalent O(22), and two equivalent O(25) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Cu(6)O4 tetrahedra, corners with two equivalent Cu(8)O4 tetrahedra, corners with two equivalent Cu(9)O4 tetrahedra, and edges with two equivalent Li(9)O5 trigonal bipyramids. There are nine inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 4-coordinate geometry to one O(3), one O(7), and two equivalent O(4) atoms. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to one O(10), one O(6), and two equivalent O(5) atoms. In the third Cu site, Cu(3) is bonded to one O(13), one O(8), and two equivalent O(15) atoms to form distorted CuO4 tetrahedra that share corners with two equivalent Cu(3)O4 tetrahedra, corners with two equivalent Li(1)O5 trigonal bipyramids, corners with two equivalent Li(4)O5 trigonal bipyramids, and corners with two equivalent Li(6)O5 trigonal bipyramids. In the fourth Cu site, Cu(4) is bonded in a distorted rectangular see-saw-like geometry to one O(11), one O(12), and two equivalent O(16) atoms. In the fifth Cu site, Cu(5) is bonded to one O(14), one O(21), and two equivalent O(17) atoms to form CuO4 tetrahedra that share corners with two equivalent Li(8)O5 square pyramids, corners with two equivalent Cu(5)O4 tetrahedra, corners with two equivalent Li(5)O5 trigonal bipyramids, and corners with two equivalent Li(6)O5 trigonal bipyramids. In the sixth Cu site, Cu(6) is bonded to one O(22), one O(9), and two equivalent O(18) atoms to form CuO4 tetrahedra that share corners with two equivalent Cu(6)O4 tetrahedra, corners with two equivalent Li(3)O5 trigonal bipyramids, corners with two equivalent Li(6)O5 trigonal bipyramids, and corners with two equivalent Li(9)O5 trigonal bipyramids. In the seventh Cu site, Cu(7) is bonded to one O(1), one O(24), and two equivalent O(20) atoms to form distorted CuO4 tetrahedra that share corners with two equivalent Li(8)O5 square pyramids, corners with two equivalent Cu(7)O4 tetrahedra, corners with two equivalent Li(1)O5 trigonal bipyramids, and corners with two equivalent Li(7)O5 trigonal bipyramids. In the eighth Cu site, Cu(8) is bonded to one O(2), one O(23), and two equivalent O(26) atoms to form CuO4 tetrahedra that share corners with two equivalent Li(8)O5 square pyramids, corners with two equivalent Cu(8)O4 tetrahedra, corners with two equivalent Li(2)O5 trigonal bipyramids, and corners with two equivalent Li(9)O5 trigonal bipyramids. In the ninth Cu site, Cu(9) is bonded to one O(19), one O(25), and two equivalent O(27) atoms to form distorted CuO4 tetrahedra that share corners with two equivalent Cu(9)O4 tetrahedra, corners with two equivalent Li(4)O5 trigonal bipyramids, corners with two equivalent Li(7)O5 trigonal bipyramids, and corners with two equivalent Li(9)O5 trigonal bipyramids. There are nine inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(2), one O(24), and one O(3) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(11), one O(6), and one O(7) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(10), one O(13), and one O(14) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(12), one O(25), and one O(9) atom. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(15), one O(18), and one O(4) atom. In the sixth B site, B(6) is bonded in a trigonal planar geometry to one O(16), one O(17), and one O(20) atom. In the seventh B site, B(7) is bonded in a trigonal planar geometry to one O(21), one O(22), and one O(23) atom. In the eighth B site, B(8) is bonded in a trigonal planar geometry to one O(1), one O(19), and one O(8) atom. In the ninth B site, B(9) is bonded in a trigonal planar geometry to one O(26), one O(27), and one O(5) atom. There are twenty-seven inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Cu(7), and one B(8) atom. In the second O site, O(2) is bonded to two equivalent Li(2), one Cu(8), and one B(1) atom to form distorted OLi2CuB tetrahedra that share corners with two equivalent O(2)Li2CuB tetrahedra, corners with two equivalent O(26)LiCu2B tetrahedra,  a cornercorner with one O(24)Li2CuB trigonal pyramid, and  a cornercorner with one O(3)Li2CuB trigonal pyramid. 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  a cornercorner with one O(2)Li2CuB tetrahedra, corners with two equivalent O(15)LiCu2B tetrahedra,  a cornercorner with one O(24)Li2CuB trigonal pyramid, and corners with two equivalent O(3)Li2CuB trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), two equivalent Cu(1), and one B(5) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), two equivalent Cu(2), and one B(9) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Li(2), one Cu(2), and one B(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to two equivalent Li(3), one Cu(1), and one B(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to two equivalent Li(4), one Cu(3), and one B(8) atom. In the ninth O site, O(9) is bonded to two equivalent Li(3), one Cu(6), and one B(4) atom to form distorted OLi2CuB tetrahedra that share corners with two equivalent O(9)Li2CuB tetrahedra, corners with two equivalent O(18)LiCu2B tetrahedra,  a cornercorner with one O(12)Li2CuB trigonal pyramid, and  a cornercorner with one O(25)Li2CuB trigonal pyramid. In the tenth O site, O(10) is bonded to two equivalent Li(4), one Cu(2), and one B(3) atom to form distorted OLi2CuB trigonal pyramids that share  a cornercorner with one O(14)Li2CuB tetrahedra, corners with two equivalent O(27)LiCu2B tetrahedra,  a cornercorner with one O(13)Li2CuB trigonal pyramid, and corners with two equivalent O(10)Li2CuB trigonal pyramids. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to two equivalent Li(5), one Cu(4), and one B(2) atom. In the twelfth O site, O(12) is bonded to two equivalent Li(7), one Cu(4), and one B(4) atom to form distorted OLi2CuB trigonal pyramids that share  a cornercorner with one O(9)Li2CuB tetrahedra, corners with two equivalent O(20)LiCu2B tetrahedra,  a cornercorner with one O(25)Li2CuB trigonal pyramid, and corners with two equivalent O(12)Li2CuB trigonal pyramids. In the thirteenth O site, O(13) is bonded to two equivalent Li(6), one Cu(3), and one B(3) atom to form distorted OLi2CuB trigonal pyramids that share  a cornercorner with one O(14)Li2CuB tetrahedra, corners with two equivalent O(15)LiCu2B tetrahedra, corners with two equivalent O(18)LiCu2B tetrahedra,  a cornercorner with one O(10)Li2CuB trigonal pyramid, and corners with two equivalent O(13)Li2CuB trigonal pyramids. In the fourteenth O site, O(14) is bonded to two equivalent Li(5), one Cu(5), and one B(3) atom to form distorted OLi2CuB tetrahedra that share corners with two equivalent O(14)Li2CuB tetrahedra, corners with two equivalent O(17)LiCu2B tetrahedra,  a cornercorner with one O(10)Li2CuB trigonal pyramid, and  a cornercorner with one O(13)Li2CuB trigonal pyramid. In the fifteenth O site, O(15) is bonded to one Li(1), two equivalent Cu(3), and one B(5) atom to form distorted OLiCu2B tetrahedra that share  a cornercorner with one O(18)LiCu2B tetrahedra, corners with two equivalent O(15)LiCu2B tetrahedra, corners with two equivalent O(13)Li2CuB trigonal pyramids, and corners with two equivalent O(3)Li2CuB trigonal pyramids. In the sixteenth O site, O(16) is bonded in a distorted rectangular see-saw-like geometry to one Li(5), two equivalent Cu(4), and one B(6) atom. In the seventeenth O site, O(17) is bonded to one Li(8), two equivalent Cu(5), and one B(6) atom to form distorted OLiCu2B tetrahedra that share  a cornercorner with one O(20)LiCu2B tetrahedra, corners with two equivalent O(14)Li2CuB tetrahedra, corners with two equivalent O(17)LiCu2B tetrahedra, and corners with two equivalent O(24)Li2CuB trigonal pyramids. In the eighteenth O site, O(18) is bonded to one Li(6), two equivalent Cu(6), and one B(5) atom to form distorted OLiCu2B tetrahedra that share  a cornercorner with one O(15)LiCu2B tetrahedra, corners with two equivalent O(9)Li2CuB tetrahedra, corners with two equivalent O(18)LiCu2B tetrahedra, and corners with two equivalent O(13)Li2CuB trigonal pyramids. In the nineteenth O site, O(19) is bonded in a 4-coordinate geometry to two equivalent Li(7), one Cu(9), and one B(8) atom. In the twentieth O site, O(20) is bonded to one Li(7), two equivalent Cu(7), and one B(6) atom to form distorted OLiCu2B tetrahedra that share  a cornercorner with one O(17)LiCu2B tetrahedra, corners with two equivalent O(20)LiCu2B tetrahedra, corners with two equivalent O(12)Li2CuB trigonal pyramids, and corners with two equivalent O(24)Li2CuB trigonal pyramids. In the twenty-first O site, O(21) is bonded in a 4-coordinate geometry to two equivalent Li(6), one Cu(5), and one B(7) atom. In the twenty-second O site, O(22) is bonded in a 4-coordinate geometry to two equivalent Li(9), one Cu(6), and one B(7) atom. In the twenty-third O site, O(23) is bonded in a 4-coordinate geometry to two equivalent Li(8), one Cu(8), and one B(7) atom. In the twenty-fourth O site, O(24) is bonded to two equivalent Li(8), one Cu(7), and one B(1) atom to form distorted OLi2CuB trigonal pyramids that share  a cornercorner with one O(2)Li2CuB tetrahedra, corners with two equivalent O(17)LiCu2B tetrahedra, corners with two equivalent O(20)LiCu2B tetrahedra,  a cornercorner with one O(3)Li2CuB trigonal pyramid, and corners with two equivalent O(24)Li2CuB trigonal pyramids. In the twenty-fifth O site, O(25) is bonded to two equivalent Li(9), one Cu(9), and one B(4) atom to form distorted OLi2CuB trigonal pyramids that share  a cornercorner with one O(9)Li2CuB tetrahedra, corners with two equivalent O(26)LiCu2B tetrahedra, corners with two equivalent O(27)LiCu2B tetrahedra,  a cornercorner with one O(12)Li2CuB trigonal pyramid, and corners with two equivalent O(25)Li2CuB trigonal pyramids. In the twenty-sixth O site, O(26) is bonded to one Li(9), two equivalent Cu(8), and one B(9) atom to form distorted OLiCu2B tetrahedra that share  a cornercorner with one O(27)LiCu2B tetrahedra, corners with two equivalent O(2)Li2CuB tetrahedra, corners with two equivalent O(26)LiCu2B tetrahedra, and corners with two equivalent O(25)Li2CuB trigonal pyramids. In the twenty-seventh O site, O(27) is bonded to one Li(4), two equivalent Cu(9), and one B(9) atom to form distorted OLiCu2B tetrahedra that share  a cornercorner with one O(26)LiCu2B tetrahedra, corners with two equivalent O(27)LiCu2B tetrahedra, corners with two equivalent O(10)Li2CuB trigonal pyramids, and corners with two equivalent O(25)Li2CuB trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCuBO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.130
_cell_length_b   14.080
_cell_length_c   3.142
_cell_angle_alpha   88.590
_cell_angle_beta   91.077
_cell_angle_gamma   120.170
_symmetry_Int_Tables_number   1
_cell_volume   540.282
_cell_formula_units_Z   9
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  0.098  0.876  0.516  1.0
  Li  Li1  1  0.109  0.561  0.484  1.0
  Li  Li2  1  0.453  0.892  0.556  1.0
  Li  Li3  1  0.123  0.221  0.506  1.0
  Li  Li4  1  0.438  0.548  0.452  1.0
  Li  Li5  1  0.448  0.250  0.502  1.0
  Li  Li6  1  0.779  0.904  0.488  1.0
  Li  Li7  1  0.801  0.552  0.490  1.0
  Li  Li8  1  0.749  0.198  0.503  1.0
  Cu  Cu9  1  0.245  0.789  0.064  1.0
  Cu  Cu10  1  0.206  0.453  0.009  1.0
  Cu  Cu11  1  0.215  0.098  0.996  1.0
  Cu  Cu12  1  0.547  0.755  0.940  1.0
  Cu  Cu13  1  0.580  0.467  0.969  1.0
  Cu  Cu14  1  0.533  0.114  0.040  1.0
  Cu  Cu15  1  0.881  0.784  0.968  1.0
  Cu  Cu16  1  0.883  0.419  0.968  1.0
  Cu  Cu17  1  0.900  0.118  0.028  1.0
  B  B18  1  0.007  0.666  0.997  1.0
  B  B19  1  0.333  0.667  0.998  1.0
  B  B20  1  0.333  0.342  0.990  1.0
  B  B21  1  0.658  0.993  0.014  1.0
  B  B22  1  0.330  0.007  0.532  1.0
  B  B23  1  0.677  0.669  0.463  1.0
  B  B24  1  0.666  0.333  0.001  1.0
  B  B25  1  1.000  0.000  0.008  1.0
  B  B26  1  0.991  0.322  0.509  1.0
  O  O27  1  0.028  0.919  0.014  1.0
  O  O28  1  0.010  0.569  0.961  1.0
  O  O29  1  0.100  0.765  0.088  1.0
  O  O30  1  0.318  0.904  0.553  1.0
  O  O31  1  0.094  0.412  0.511  1.0
  O  O32  1  0.221  0.600  0.999  1.0
  O  O33  1  0.377  0.778  0.057  1.0
  O  O34  1  0.082  0.109  0.030  1.0
  O  O35  1  0.558  0.987  0.062  1.0
  O  O36  1  0.234  0.335  0.078  1.0
  O  O37  1  0.400  0.624  0.940  1.0
  O  O38  1  0.665  0.902  0.903  1.0
  O  O39  1  0.338  0.246  0.942  1.0
  O  O40  1  0.430  0.442  0.953  1.0
  O  O41  1  0.240  0.023  0.519  1.0
  O  O42  1  0.588  0.683  0.453  1.0
  O  O43  1  0.664  0.564  0.470  1.0
  O  O44  1  0.436  0.100  0.523  1.0
  O  O45  1  0.891  0.972  0.979  1.0
  O  O46  1  0.783  0.760  0.469  1.0
  O  O47  1  0.562  0.318  0.013  1.0
  O  O48  1  0.682  0.244  0.979  1.0
  O  O49  1  0.756  0.439  0.010  1.0
  O  O50  1  0.907  0.661  0.945  1.0
  O  O51  1  0.753  0.092  0.072  1.0
  O  O52  1  0.899  0.335  0.496  1.0
  O  O53  1  0.977  0.216  0.517  1.0
[/CIF]
.
The structure described by LiCuBO3 crystallizes in the triclinic P1 space group. There are nine inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(15), two equivalent O(1), and two equivalent O(3) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Cu(3)O4 tetrahedra, corners with two equivalent Cu(7)O4 tetrahedra, and edges with two equivalent Li(1)O5 trigonal bipyramids. In the second Li site, Li(2) is bonded to one O(5), two equivalent O(2), and two equivalent O(6) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Cu(8)O4 tetrahedra and edges with two equivalent Li(2)O5 trigonal bipyramids. In the third Li site, Li(3) is bonded to one O(4), two equivalent O(7), and two equivalent O(9) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Cu(6)O4 tetrahedra and edges with two equivalent Li(3)O5 trigonal bipyramids. In the fourth Li site, Li(4) is bonded to one O(27), two equivalent O(10), and two equivalent O(8) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Cu(3)O4 tetrahedra, corners with two equivalent Cu(9)O4 tetrahedra, and edges with two equivalent Li(4)O5 trigonal bipyramids. In the fifth Li site, Li(5) is bonded to one O(16), two equivalent O(11), and two equivalent O(14) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Cu(5)O4 tetrahedra and edges with two equivalent Li(5)O5 trigonal bipyramids. In the sixth Li site, Li(6) is bonded to one O(18), two equivalent O(13), and two equivalent O(21) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Cu(3)O4 tetrahedra, corners with two equivalent Cu(5)O4 tetrahedra, corners with two equivalent Cu(6)O4 tetrahedra, and edges with two equivalent Li(6)O5 trigonal bipyramids. In the seventh Li site, Li(7) is bonded to one O(20), two equivalent O(12), and two equivalent O(19) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Cu(7)O4 tetrahedra, corners with two equivalent Cu(9)O4 tetrahedra, and edges with two equivalent Li(7)O5 trigonal bipyramids. In the eighth Li site, Li(8) is bonded to one O(17), two equivalent O(23), and two equivalent O(24) atoms to form distorted LiO5 square pyramids that share corners with two equivalent Cu(5)O4 tetrahedra, corners with two equivalent Cu(7)O4 tetrahedra, corners with two equivalent Cu(8)O4 tetrahedra, and edges with two equivalent Li(8)O5 square pyramids. In the ninth Li site, Li(9) is bonded to one O(26), two equivalent O(22), and two equivalent O(25) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Cu(6)O4 tetrahedra, corners with two equivalent Cu(8)O4 tetrahedra, corners with two equivalent Cu(9)O4 tetrahedra, and edges with two equivalent Li(9)O5 trigonal bipyramids. There are nine inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 4-coordinate geometry to one O(3), one O(7), and two equivalent O(4) atoms. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to one O(10), one O(6), and two equivalent O(5) atoms. In the third Cu site, Cu(3) is bonded to one O(13), one O(8), and two equivalent O(15) atoms to form distorted CuO4 tetrahedra that share corners with two equivalent Cu(3)O4 tetrahedra, corners with two equivalent Li(1)O5 trigonal bipyramids, corners with two equivalent Li(4)O5 trigonal bipyramids, and corners with two equivalent Li(6)O5 trigonal bipyramids. In the fourth Cu site, Cu(4) is bonded in a distorted rectangular see-saw-like geometry to one O(11), one O(12), and two equivalent O(16) atoms. In the fifth Cu site, Cu(5) is bonded to one O(14), one O(21), and two equivalent O(17) atoms to form CuO4 tetrahedra that share corners with two equivalent Li(8)O5 square pyramids, corners with two equivalent Cu(5)O4 tetrahedra, corners with two equivalent Li(5)O5 trigonal bipyramids, and corners with two equivalent Li(6)O5 trigonal bipyramids. In the sixth Cu site, Cu(6) is bonded to one O(22), one O(9), and two equivalent O(18) atoms to form CuO4 tetrahedra that share corners with two equivalent Cu(6)O4 tetrahedra, corners with two equivalent Li(3)O5 trigonal bipyramids, corners with two equivalent Li(6)O5 trigonal bipyramids, and corners with two equivalent Li(9)O5 trigonal bipyramids. In the seventh Cu site, Cu(7) is bonded to one O(1), one O(24), and two equivalent O(20) atoms to form distorted CuO4 tetrahedra that share corners with two equivalent Li(8)O5 square pyramids, corners with two equivalent Cu(7)O4 tetrahedra, corners with two equivalent Li(1)O5 trigonal bipyramids, and corners with two equivalent Li(7)O5 trigonal bipyramids. In the eighth Cu site, Cu(8) is bonded to one O(2), one O(23), and two equivalent O(26) atoms to form CuO4 tetrahedra that share corners with two equivalent Li(8)O5 square pyramids, corners with two equivalent Cu(8)O4 tetrahedra, corners with two equivalent Li(2)O5 trigonal bipyramids, and corners with two equivalent Li(9)O5 trigonal bipyramids. In the ninth Cu site, Cu(9) is bonded to one O(19), one O(25), and two equivalent O(27) atoms to form distorted CuO4 tetrahedra that share corners with two equivalent Cu(9)O4 tetrahedra, corners with two equivalent Li(4)O5 trigonal bipyramids, corners with two equivalent Li(7)O5 trigonal bipyramids, and corners with two equivalent Li(9)O5 trigonal bipyramids. There are nine inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(2), one O(24), and one O(3) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(11), one O(6), and one O(7) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(10), one O(13), and one O(14) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(12), one O(25), and one O(9) atom. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(15), one O(18), and one O(4) atom. In the sixth B site, B(6) is bonded in a trigonal planar geometry to one O(16), one O(17), and one O(20) atom. In the seventh B site, B(7) is bonded in a trigonal planar geometry to one O(21), one O(22), and one O(23) atom. In the eighth B site, B(8) is bonded in a trigonal planar geometry to one O(1), one O(19), and one O(8) atom. In the ninth B site, B(9) is bonded in a trigonal planar geometry to one O(26), one O(27), and one O(5) atom. There are twenty-seven inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Cu(7), and one B(8) atom. In the second O site, O(2) is bonded to two equivalent Li(2), one Cu(8), and one B(1) atom to form distorted OLi2CuB tetrahedra that share corners with two equivalent O(2)Li2CuB tetrahedra, corners with two equivalent O(26)LiCu2B tetrahedra,  a cornercorner with one O(24)Li2CuB trigonal pyramid, and  a cornercorner with one O(3)Li2CuB trigonal pyramid. 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  a cornercorner with one O(2)Li2CuB tetrahedra, corners with two equivalent O(15)LiCu2B tetrahedra,  a cornercorner with one O(24)Li2CuB trigonal pyramid, and corners with two equivalent O(3)Li2CuB trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), two equivalent Cu(1), and one B(5) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), two equivalent Cu(2), and one B(9) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Li(2), one Cu(2), and one B(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to two equivalent Li(3), one Cu(1), and one B(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to two equivalent Li(4), one Cu(3), and one B(8) atom. In the ninth O site, O(9) is bonded to two equivalent Li(3), one Cu(6), and one B(4) atom to form distorted OLi2CuB tetrahedra that share corners with two equivalent O(9)Li2CuB tetrahedra, corners with two equivalent O(18)LiCu2B tetrahedra,  a cornercorner with one O(12)Li2CuB trigonal pyramid, and  a cornercorner with one O(25)Li2CuB trigonal pyramid. In the tenth O site, O(10) is bonded to two equivalent Li(4), one Cu(2), and one B(3) atom to form distorted OLi2CuB trigonal pyramids that share  a cornercorner with one O(14)Li2CuB tetrahedra, corners with two equivalent O(27)LiCu2B tetrahedra,  a cornercorner with one O(13)Li2CuB trigonal pyramid, and corners with two equivalent O(10)Li2CuB trigonal pyramids. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to two equivalent Li(5), one Cu(4), and one B(2) atom. In the twelfth O site, O(12) is bonded to two equivalent Li(7), one Cu(4), and one B(4) atom to form distorted OLi2CuB trigonal pyramids that share  a cornercorner with one O(9)Li2CuB tetrahedra, corners with two equivalent O(20)LiCu2B tetrahedra,  a cornercorner with one O(25)Li2CuB trigonal pyramid, and corners with two equivalent O(12)Li2CuB trigonal pyramids. In the thirteenth O site, O(13) is bonded to two equivalent Li(6), one Cu(3), and one B(3) atom to form distorted OLi2CuB trigonal pyramids that share  a cornercorner with one O(14)Li2CuB tetrahedra, corners with two equivalent O(15)LiCu2B tetrahedra, corners with two equivalent O(18)LiCu2B tetrahedra,  a cornercorner with one O(10)Li2CuB trigonal pyramid, and corners with two equivalent O(13)Li2CuB trigonal pyramids. In the fourteenth O site, O(14) is bonded to two equivalent Li(5), one Cu(5), and one B(3) atom to form distorted OLi2CuB tetrahedra that share corners with two equivalent O(14)Li2CuB tetrahedra, corners with two equivalent O(17)LiCu2B tetrahedra,  a cornercorner with one O(10)Li2CuB trigonal pyramid, and  a cornercorner with one O(13)Li2CuB trigonal pyramid. In the fifteenth O site, O(15) is bonded to one Li(1), two equivalent Cu(3), and one B(5) atom to form distorted OLiCu2B tetrahedra that share  a cornercorner with one O(18)LiCu2B tetrahedra, corners with two equivalent O(15)LiCu2B tetrahedra, corners with two equivalent O(13)Li2CuB trigonal pyramids, and corners with two equivalent O(3)Li2CuB trigonal pyramids. In the sixteenth O site, O(16) is bonded in a distorted rectangular see-saw-like geometry to one Li(5), two equivalent Cu(4), and one B(6) atom. In the seventeenth O site, O(17) is bonded to one Li(8), two equivalent Cu(5), and one B(6) atom to form distorted OLiCu2B tetrahedra that share  a cornercorner with one O(20)LiCu2B tetrahedra, corners with two equivalent O(14)Li2CuB tetrahedra, corners with two equivalent O(17)LiCu2B tetrahedra, and corners with two equivalent O(24)Li2CuB trigonal pyramids. In the eighteenth O site, O(18) is bonded to one Li(6), two equivalent Cu(6), and one B(5) atom to form distorted OLiCu2B tetrahedra that share  a cornercorner with one O(15)LiCu2B tetrahedra, corners with two equivalent O(9)Li2CuB tetrahedra, corners with two equivalent O(18)LiCu2B tetrahedra, and corners with two equivalent O(13)Li2CuB trigonal pyramids. In the nineteenth O site, O(19) is bonded in a 4-coordinate geometry to two equivalent Li(7), one Cu(9), and one B(8) atom. In the twentieth O site, O(20) is bonded to one Li(7), two equivalent Cu(7), and one B(6) atom to form distorted OLiCu2B tetrahedra that share  a cornercorner with one O(17)LiCu2B tetrahedra, corners with two equivalent O(20)LiCu2B tetrahedra, corners with two equivalent O(12)Li2CuB trigonal pyramids, and corners with two equivalent O(24)Li2CuB trigonal pyramids. In the twenty-first O site, O(21) is bonded in a 4-coordinate geometry to two equivalent Li(6), one Cu(5), and one B(7) atom. In the twenty-second O site, O(22) is bonded in a 4-coordinate geometry to two equivalent Li(9), one Cu(6), and one B(7) atom. In the twenty-third O site, O(23) is bonded in a 4-coordinate geometry to two equivalent Li(8), one Cu(8), and one B(7) atom. In the twenty-fourth O site, O(24) is bonded to two equivalent Li(8), one Cu(7), and one B(1) atom to form distorted OLi2CuB trigonal pyramids that share  a cornercorner with one O(2)Li2CuB tetrahedra, corners with two equivalent O(17)LiCu2B tetrahedra, corners with two equivalent O(20)LiCu2B tetrahedra,  a cornercorner with one O(3)Li2CuB trigonal pyramid, and corners with two equivalent O(24)Li2CuB trigonal pyramids. In the twenty-fifth O site, O(25) is bonded to two equivalent Li(9), one Cu(9), and one B(4) atom to form distorted OLi2CuB trigonal pyramids that share  a cornercorner with one O(9)Li2CuB tetrahedra, corners with two equivalent O(26)LiCu2B tetrahedra, corners with two equivalent O(27)LiCu2B tetrahedra,  a cornercorner with one O(12)Li2CuB trigonal pyramid, and corners with two equivalent O(25)Li2CuB trigonal pyramids. In the twenty-sixth O site, O(26) is bonded to one Li(9), two equivalent Cu(8), and one B(9) atom to form distorted OLiCu2B tetrahedra that share  a cornercorner with one O(27)LiCu2B tetrahedra, corners with two equivalent O(2)Li2CuB tetrahedra, corners with two equivalent O(26)LiCu2B tetrahedra, and corners with two equivalent O(25)Li2CuB trigonal pyramids. In the twenty-seventh O site, O(27) is bonded to one Li(4), two equivalent Cu(9), and one B(9) atom to form distorted OLiCu2B tetrahedra that share  a cornercorner with one O(26)LiCu2B tetrahedra, corners with two equivalent O(27)LiCu2B tetrahedra, corners with two equivalent O(10)Li2CuB trigonal pyramids, and corners with two equivalent O(25)Li2CuB trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCuBO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.130
_cell_length_b   14.080
_cell_length_c   3.142
_cell_angle_alpha   88.590
_cell_angle_beta   91.077
_cell_angle_gamma   120.170
_symmetry_Int_Tables_number   1
_cell_volume   540.282
_cell_formula_units_Z   9
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  0.098  0.876  0.516  1.0
  Li  Li1  1  0.109  0.561  0.484  1.0
  Li  Li2  1  0.453  0.892  0.556  1.0
  Li  Li3  1  0.123  0.221  0.506  1.0
  Li  Li4  1  0.438  0.548  0.452  1.0
  Li  Li5  1  0.448  0.250  0.502  1.0
  Li  Li6  1  0.779  0.904  0.488  1.0
  Li  Li7  1  0.801  0.552  0.490  1.0
  Li  Li8  1  0.749  0.198  0.503  1.0
  Cu  Cu9  1  0.245  0.789  0.064  1.0
  Cu  Cu10  1  0.206  0.453  0.009  1.0
  Cu  Cu11  1  0.215  0.098  0.996  1.0
  Cu  Cu12  1  0.547  0.755  0.940  1.0
  Cu  Cu13  1  0.580  0.467  0.969  1.0
  Cu  Cu14  1  0.533  0.114  0.040  1.0
  Cu  Cu15  1  0.881  0.784  0.968  1.0
  Cu  Cu16  1  0.883  0.419  0.968  1.0
  Cu  Cu17  1  0.900  0.118  0.028  1.0
  B  B18  1  0.007  0.666  0.997  1.0
  B  B19  1  0.333  0.667  0.998  1.0
  B  B20  1  0.333  0.342  0.990  1.0
  B  B21  1  0.658  0.993  0.014  1.0
  B  B22  1  0.330  0.007  0.532  1.0
  B  B23  1  0.677  0.669  0.463  1.0
  B  B24  1  0.666  0.333  0.001  1.0
  B  B25  1  1.000  0.000  0.008  1.0
  B  B26  1  0.991  0.322  0.509  1.0
  O  O27  1  0.028  0.919  0.014  1.0
  O  O28  1  0.010  0.569  0.961  1.0
  O  O29  1  0.100  0.765  0.088  1.0
  O  O30  1  0.318  0.904  0.553  1.0
  O  O31  1  0.094  0.412  0.511  1.0
  O  O32  1  0.221  0.600  0.999  1.0
  O  O33  1  0.377  0.778  0.057  1.0
  O  O34  1  0.082  0.109  0.030  1.0
  O  O35  1  0.558  0.987  0.062  1.0
  O  O36  1  0.234  0.335  0.078  1.0
  O  O37  1  0.400  0.624  0.940  1.0
  O  O38  1  0.665  0.902  0.903  1.0
  O  O39  1  0.338  0.246  0.942  1.0
  O  O40  1  0.430  0.442  0.953  1.0
  O  O41  1  0.240  0.023  0.519  1.0
  O  O42  1  0.588  0.683  0.453  1.0
  O  O43  1  0.664  0.564  0.470  1.0
  O  O44  1  0.436  0.100  0.523  1.0
  O  O45  1  0.891  0.972  0.979  1.0
  O  O46  1  0.783  0.760  0.469  1.0
  O  O47  1  0.562  0.318  0.013  1.0
  O  O48  1  0.682  0.244  0.979  1.0
  O  O49  1  0.756  0.439  0.010  1.0
  O  O50  1  0.907  0.661  0.945  1.0
  O  O51  1  0.753  0.092  0.072  1.0
  O  O52  1  0.899  0.335  0.496  1.0
  O  O53  1  0.977  0.216  0.517  1.0
[/CIF]
.