The material structure described by LiCoBO3 crystallizes in the hexagonal P-6 space group. Li(1) is bonded to one O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted LiO5 square pyramids that share corners with six equivalent Co(1)O4 tetrahedra and edges with two equivalent Li(1)O5 square pyramids. Co(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form CoO4 tetrahedra that share corners with six equivalent Li(1)O5 square pyramids and corners with two equivalent Co(1)O4 tetrahedra. 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 one Li(1), two equivalent Co(1), and one B(2) atom to form distorted OLiCo2B tetrahedra that share corners with four equivalent O(2)Li2CoB tetrahedra, corners with four equivalent O(3)Li2CoB tetrahedra, and corners with four equivalent O(1)LiCo2B tetrahedra. In the second O site, O(2) is bonded to two equivalent Li(1), one Co(1), and one B(1) atom to form distorted OLi2CoB tetrahedra that share corners with three equivalent O(3)Li2CoB tetrahedra, corners with four equivalent O(2)Li2CoB tetrahedra, corners with four equivalent O(1)LiCo2B tetrahedra, and  an edgeedge with one O(3)Li2CoB tetrahedra. In the third O site, O(3) is bonded to two equivalent Li(1), one Co(1), and one B(3) atom to form distorted OLi2CoB tetrahedra that share corners with three equivalent O(2)Li2CoB tetrahedra, corners with four equivalent O(3)Li2CoB tetrahedra, corners with four equivalent O(1)LiCo2B tetrahedra, and  an edgeedge with one O(2)Li2CoB tetrahedra. is represented by the CIF file [CIF]
data_LiCoBO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.116
_cell_length_b   8.233
_cell_length_c   8.236
_cell_angle_alpha   60.006
_cell_angle_beta   90.000
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   183.001
_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
  B  B0  1  0.500  0.667  0.667  1.0
  B  B1  1  1.000  0.000  1.000  1.0
  B  B2  1  0.500  0.333  0.333  1.0
  Co  Co3  1  0.500  0.705  0.310  1.0
  Co  Co4  1  0.500  0.985  0.705  1.0
  Co  Co5  1  0.500  0.310  0.986  1.0
  Li  Li6  1  0.000  0.623  0.014  1.0
  Li  Li7  1  1.000  0.363  0.623  1.0
  Li  Li8  1  1.000  0.014  0.363  1.0
  O  O9  1  1.000  0.890  0.195  1.0
  O  O10  1  1.000  0.915  0.890  1.0
  O  O11  1  1.000  0.195  0.915  1.0
  O  O12  1  0.500  0.860  0.556  1.0
  O  O13  1  0.500  0.556  0.584  1.0
  O  O14  1  0.500  0.584  0.860  1.0
  O  O15  1  0.500  0.527  0.220  1.0
  O  O16  1  0.500  0.220  0.253  1.0
  O  O17  1  0.500  0.253  0.527  1.0
[/CIF]
.
The material structure described by LiCoBO3 crystallizes in the hexagonal P-6 space group. Li(1) is bonded to one O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted LiO5 square pyramids that share corners with six equivalent Co(1)O4 tetrahedra and edges with two equivalent Li(1)O5 square pyramids. Co(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form CoO4 tetrahedra that share corners with six equivalent Li(1)O5 square pyramids and corners with two equivalent Co(1)O4 tetrahedra. 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 one Li(1), two equivalent Co(1), and one B(2) atom to form distorted OLiCo2B tetrahedra that share corners with four equivalent O(2)Li2CoB tetrahedra, corners with four equivalent O(3)Li2CoB tetrahedra, and corners with four equivalent O(1)LiCo2B tetrahedra. In the second O site, O(2) is bonded to two equivalent Li(1), one Co(1), and one B(1) atom to form distorted OLi2CoB tetrahedra that share corners with three equivalent O(3)Li2CoB tetrahedra, corners with four equivalent O(2)Li2CoB tetrahedra, corners with four equivalent O(1)LiCo2B tetrahedra, and  an edgeedge with one O(3)Li2CoB tetrahedra. In the third O site, O(3) is bonded to two equivalent Li(1), one Co(1), and one B(3) atom to form distorted OLi2CoB tetrahedra that share corners with three equivalent O(2)Li2CoB tetrahedra, corners with four equivalent O(3)Li2CoB tetrahedra, corners with four equivalent O(1)LiCo2B tetrahedra, and  an edgeedge with one O(2)Li2CoB tetrahedra. is represented by the CIF file [CIF]
data_LiCoBO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.116
_cell_length_b   8.233
_cell_length_c   8.236
_cell_angle_alpha   60.006
_cell_angle_beta   90.000
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   183.001
_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
  B  B0  1  0.500  0.667  0.667  1.0
  B  B1  1  1.000  0.000  1.000  1.0
  B  B2  1  0.500  0.333  0.333  1.0
  Co  Co3  1  0.500  0.705  0.310  1.0
  Co  Co4  1  0.500  0.985  0.705  1.0
  Co  Co5  1  0.500  0.310  0.986  1.0
  Li  Li6  1  0.000  0.623  0.014  1.0
  Li  Li7  1  1.000  0.363  0.623  1.0
  Li  Li8  1  1.000  0.014  0.363  1.0
  O  O9  1  1.000  0.890  0.195  1.0
  O  O10  1  1.000  0.915  0.890  1.0
  O  O11  1  1.000  0.195  0.915  1.0
  O  O12  1  0.500  0.860  0.556  1.0
  O  O13  1  0.500  0.556  0.584  1.0
  O  O14  1  0.500  0.584  0.860  1.0
  O  O15  1  0.500  0.527  0.220  1.0
  O  O16  1  0.500  0.220  0.253  1.0
  O  O17  1  0.500  0.253  0.527  1.0
[/CIF]
.