The structure described by LiCuBO3 crystallizes in the hexagonal P-6 space group. Li(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form LiO4 tetrahedra that share corners with six equivalent Cu(1)O5 square pyramids and corners with two equivalent Li(1)O4 tetrahedra. Cu(1) is bonded to one O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted CuO5 square pyramids that share corners with six equivalent Li(1)O4 tetrahedra and edges with two equivalent Cu(1)O5 square pyramids. There are three inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to three equivalent O(2) atoms. In the second B site, B(2) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. In the third B site, B(3) is bonded in a trigonal planar geometry to three equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Cu(1), and one B(2) atom to form distorted OLi2CuB tetrahedra that share corners with four equivalent O(1)Li2CuB tetrahedra, corners with four equivalent O(2)LiCu2B tetrahedra, and corners with four equivalent O(3)LiCu2B tetrahedra. 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 three equivalent O(3)LiCu2B tetrahedra, corners with four equivalent O(1)Li2CuB tetrahedra, corners with four equivalent O(2)LiCu2B tetrahedra, and  an edgeedge with one O(3)LiCu2B tetrahedra. In the third O site, O(3) is bonded to one Li(1), two equivalent Cu(1), and one B(3) atom to form distorted OLiCu2B tetrahedra that share corners with three equivalent O(2)LiCu2B tetrahedra, corners with four equivalent O(1)Li2CuB tetrahedra, corners with four equivalent O(3)LiCu2B tetrahedra, and  an edgeedge with one O(2)LiCu2B tetrahedra. is represented by the CIF card [CIF]
data_LiCuBO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.095
_cell_length_b   8.095
_cell_length_c   3.050
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   173.117
_cell_formula_units_Z   3
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  0.613  0.648  0.500  1.0
  Li  Li1  1  0.352  0.965  0.500  1.0
  Li  Li2  1  0.035  0.387  0.500  1.0
  Cu  Cu3  1  0.714  0.034  0.000  1.0
  Cu  Cu4  1  0.966  0.680  0.000  1.0
  Cu  Cu5  1  0.320  0.286  0.000  1.0
  B  B6  1  0.667  0.333  0.500  1.0
  B  B7  1  0.333  0.667  0.000  1.0
  B  B8  1  0.000  0.000  0.500  1.0
  O  O9  1  0.444  0.581  0.000  1.0
  O  O10  1  0.470  0.251  0.500  1.0
  O  O11  1  0.419  0.863  0.000  1.0
  O  O12  1  0.780  0.530  0.500  1.0
  O  O13  1  0.749  0.220  0.500  1.0
  O  O14  1  0.803  0.922  0.500  1.0
  O  O15  1  0.137  0.556  0.000  1.0
  O  O16  1  0.119  0.197  0.500  1.0
  O  O17  1  0.078  0.881  0.500  1.0
[/CIF]
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The structure described by LiCuBO3 crystallizes in the hexagonal P-6 space group. Li(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form LiO4 tetrahedra that share corners with six equivalent Cu(1)O5 square pyramids and corners with two equivalent Li(1)O4 tetrahedra. Cu(1) is bonded to one O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted CuO5 square pyramids that share corners with six equivalent Li(1)O4 tetrahedra and edges with two equivalent Cu(1)O5 square pyramids. There are three inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to three equivalent O(2) atoms. In the second B site, B(2) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. In the third B site, B(3) is bonded in a trigonal planar geometry to three equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Cu(1), and one B(2) atom to form distorted OLi2CuB tetrahedra that share corners with four equivalent O(1)Li2CuB tetrahedra, corners with four equivalent O(2)LiCu2B tetrahedra, and corners with four equivalent O(3)LiCu2B tetrahedra. 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 three equivalent O(3)LiCu2B tetrahedra, corners with four equivalent O(1)Li2CuB tetrahedra, corners with four equivalent O(2)LiCu2B tetrahedra, and  an edgeedge with one O(3)LiCu2B tetrahedra. In the third O site, O(3) is bonded to one Li(1), two equivalent Cu(1), and one B(3) atom to form distorted OLiCu2B tetrahedra that share corners with three equivalent O(2)LiCu2B tetrahedra, corners with four equivalent O(1)Li2CuB tetrahedra, corners with four equivalent O(3)LiCu2B tetrahedra, and  an edgeedge with one O(2)LiCu2B tetrahedra. is represented by the CIF card [CIF]
data_LiCuBO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.095
_cell_length_b   8.095
_cell_length_c   3.050
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   173.117
_cell_formula_units_Z   3
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  0.613  0.648  0.500  1.0
  Li  Li1  1  0.352  0.965  0.500  1.0
  Li  Li2  1  0.035  0.387  0.500  1.0
  Cu  Cu3  1  0.714  0.034  0.000  1.0
  Cu  Cu4  1  0.966  0.680  0.000  1.0
  Cu  Cu5  1  0.320  0.286  0.000  1.0
  B  B6  1  0.667  0.333  0.500  1.0
  B  B7  1  0.333  0.667  0.000  1.0
  B  B8  1  0.000  0.000  0.500  1.0
  O  O9  1  0.444  0.581  0.000  1.0
  O  O10  1  0.470  0.251  0.500  1.0
  O  O11  1  0.419  0.863  0.000  1.0
  O  O12  1  0.780  0.530  0.500  1.0
  O  O13  1  0.749  0.220  0.500  1.0
  O  O14  1  0.803  0.922  0.500  1.0
  O  O15  1  0.137  0.556  0.000  1.0
  O  O16  1  0.119  0.197  0.500  1.0
  O  O17  1  0.078  0.881  0.500  1.0
[/CIF]
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