The structure described by LiNiBO3 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form LiO4 trigonal pyramids that share corners with four equivalent Ni(1)O5 trigonal bipyramids,  an edgeedge with one Ni(1)O5 trigonal bipyramid, and  an edgeedge with one Li(1)O4 trigonal pyramid. Ni(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form NiO5 trigonal bipyramids that share corners with four equivalent Li(1)O4 trigonal pyramids, edges with two equivalent Ni(1)O5 trigonal bipyramids, and  an edgeedge with one Li(1)O4 trigonal 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 distorted rectangular see-saw-like geometry to one Li(1), two equivalent Ni(1), and one B(1) atom. In the second O site, O(2) is bonded to one Li(1), two equivalent Ni(1), and one B(1) atom to form distorted edge-sharing OLiNi2B tetrahedra. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Ni(1), and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiNiBO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.965
_cell_length_b   5.152
_cell_length_c   5.827
_cell_angle_alpha   93.332
_cell_angle_beta   113.284
_cell_angle_gamma   117.272
_symmetry_Int_Tables_number   1
_cell_volume   116.338
_cell_formula_units_Z   2
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  0.811  0.092  0.745  1.0
  B  B1  1  0.189  0.908  0.255  1.0
  Li  Li2  1  0.451  0.390  0.683  1.0
  Li  Li3  1  0.549  0.610  0.317  1.0
  Ni  Ni4  1  0.171  0.763  0.750  1.0
  Ni  Ni5  1  0.829  0.237  0.250  1.0
  O  O6  1  0.013  0.316  0.663  1.0
  O  O7  1  0.987  0.684  0.337  1.0
  O  O8  1  0.628  0.153  0.848  1.0
  O  O9  1  0.372  0.847  0.152  1.0
  O  O10  1  0.769  0.805  0.707  1.0
  O  O11  1  0.231  0.195  0.293  1.0
[/CIF]
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The structure described by LiNiBO3 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form LiO4 trigonal pyramids that share corners with four equivalent Ni(1)O5 trigonal bipyramids,  an edgeedge with one Ni(1)O5 trigonal bipyramid, and  an edgeedge with one Li(1)O4 trigonal pyramid. Ni(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form NiO5 trigonal bipyramids that share corners with four equivalent Li(1)O4 trigonal pyramids, edges with two equivalent Ni(1)O5 trigonal bipyramids, and  an edgeedge with one Li(1)O4 trigonal 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 distorted rectangular see-saw-like geometry to one Li(1), two equivalent Ni(1), and one B(1) atom. In the second O site, O(2) is bonded to one Li(1), two equivalent Ni(1), and one B(1) atom to form distorted edge-sharing OLiNi2B tetrahedra. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Ni(1), and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiNiBO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.965
_cell_length_b   5.152
_cell_length_c   5.827
_cell_angle_alpha   93.332
_cell_angle_beta   113.284
_cell_angle_gamma   117.272
_symmetry_Int_Tables_number   1
_cell_volume   116.338
_cell_formula_units_Z   2
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  0.811  0.092  0.745  1.0
  B  B1  1  0.189  0.908  0.255  1.0
  Li  Li2  1  0.451  0.390  0.683  1.0
  Li  Li3  1  0.549  0.610  0.317  1.0
  Ni  Ni4  1  0.171  0.763  0.750  1.0
  Ni  Ni5  1  0.829  0.237  0.250  1.0
  O  O6  1  0.013  0.316  0.663  1.0
  O  O7  1  0.987  0.684  0.337  1.0
  O  O8  1  0.628  0.153  0.848  1.0
  O  O9  1  0.372  0.847  0.152  1.0
  O  O10  1  0.769  0.805  0.707  1.0
  O  O11  1  0.231  0.195  0.293  1.0
[/CIF]
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