The compound described by LiNiBO3 crystallizes in the monoclinic Pm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), two equivalent O(6), and two equivalent O(7) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Ni(1)O5 trigonal bipyramids, corners with two equivalent Ni(3)O5 trigonal bipyramids, edges with two equivalent Li(1)O5 trigonal bipyramids, and edges with two equivalent Ni(2)O5 trigonal bipyramids. In the second Li site, Li(2) is bonded to one O(3), two equivalent O(5), and two equivalent O(9) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Ni(1)O5 trigonal bipyramids, corners with two equivalent Ni(2)O5 trigonal bipyramids, edges with two equivalent Li(2)O5 trigonal bipyramids, and edges with two equivalent Ni(3)O5 trigonal bipyramids. In the third Li site, Li(3) is bonded to one O(1), two equivalent O(4), and two equivalent O(8) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Ni(2)O5 trigonal bipyramids, corners with two equivalent Ni(3)O5 trigonal bipyramids, edges with two equivalent Li(3)O5 trigonal bipyramids, and edges with two equivalent Ni(1)O5 trigonal bipyramids. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(4), one O(5), one O(7), and two equivalent O(1) atoms to form distorted NiO5 trigonal bipyramids that share  a cornercorner with one Ni(2)O5 trigonal bipyramid,  a cornercorner with one Ni(3)O5 trigonal bipyramid, corners with two equivalent Li(1)O5 trigonal bipyramids, corners with two equivalent Li(2)O5 trigonal bipyramids, corners with two equivalent Ni(1)O5 trigonal bipyramids, and edges with two equivalent Li(3)O5 trigonal bipyramids. In the second Ni site, Ni(2) is bonded to one O(4), one O(6), one O(9), and two equivalent O(2) atoms to form distorted NiO5 trigonal bipyramids that share  a cornercorner with one Ni(1)O5 trigonal bipyramid,  a cornercorner with one Ni(3)O5 trigonal bipyramid, corners with two equivalent Li(2)O5 trigonal bipyramids, corners with two equivalent Li(3)O5 trigonal bipyramids, corners with two equivalent Ni(2)O5 trigonal bipyramids, and edges with two equivalent Li(1)O5 trigonal bipyramids. In the third Ni site, Ni(3) is bonded to one O(5), one O(6), one O(8), and two equivalent O(3) atoms to form distorted NiO5 trigonal bipyramids that share  a cornercorner with one Ni(1)O5 trigonal bipyramid,  a cornercorner with one Ni(2)O5 trigonal bipyramid, corners with two equivalent Li(1)O5 trigonal bipyramids, corners with two equivalent Li(3)O5 trigonal bipyramids, corners with two equivalent Ni(3)O5 trigonal bipyramids, and edges with two equivalent Li(2)O5 trigonal bipyramids. There are three inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(4), one O(5), 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(2), and one O(3) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(7), one O(8), and one O(9) atom. There are nine inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), two equivalent Ni(1), and one B(2) atom to form distorted OLiNi2B tetrahedra that share  a cornercorner with one O(2)LiNi2B tetrahedra,  a cornercorner with one O(3)LiNi2B tetrahedra, corners with two equivalent O(7)Li2NiB tetrahedra, corners with two equivalent O(8)Li2NiB tetrahedra, corners with two equivalent O(1)LiNi2B tetrahedra, and edges with two equivalent O(4)Li2Ni2B trigonal bipyramids. In the second O site, O(2) is bonded to one Li(1), two equivalent Ni(2), and one B(2) atom to form distorted OLiNi2B tetrahedra that share  a cornercorner with one O(1)LiNi2B tetrahedra,  a cornercorner with one O(3)LiNi2B tetrahedra, corners with two equivalent O(7)Li2NiB tetrahedra, corners with two equivalent O(9)Li2NiB tetrahedra, corners with two equivalent O(2)LiNi2B tetrahedra, corners with two equivalent O(4)Li2Ni2B trigonal bipyramids, and edges with two equivalent O(6)Li2Ni2B trigonal bipyramids. In the third O site, O(3) is bonded to one Li(2), two equivalent Ni(3), and one B(2) atom to form distorted OLiNi2B tetrahedra that share  a cornercorner with one O(1)LiNi2B tetrahedra,  a cornercorner with one O(2)LiNi2B tetrahedra, corners with two equivalent O(8)Li2NiB tetrahedra, corners with two equivalent O(9)Li2NiB tetrahedra, corners with two equivalent O(3)LiNi2B tetrahedra, and corners with two equivalent O(6)Li2Ni2B trigonal bipyramids. In the fourth O site, O(4) is bonded to two equivalent Li(3), one Ni(1), one Ni(2), and one B(1) atom to form distorted OLi2Ni2B trigonal bipyramids that share  a cornercorner with one O(7)Li2NiB tetrahedra,  a cornercorner with one O(9)Li2NiB tetrahedra, corners with two equivalent O(8)Li2NiB tetrahedra, corners with two equivalent O(2)LiNi2B tetrahedra, corners with two equivalent O(4)Li2Ni2B trigonal bipyramids,  an edgeedge with one O(8)Li2NiB tetrahedra, edges with two equivalent O(1)LiNi2B tetrahedra, and  an edgeedge with one O(6)Li2Ni2B trigonal bipyramid. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to two equivalent Li(2), one Ni(1), one Ni(3), and one B(1) atom. In the sixth O site, O(6) is bonded to two equivalent Li(1), one Ni(2), one Ni(3), and one B(1) atom to form distorted OLi2Ni2B trigonal bipyramids that share  a cornercorner with one O(8)Li2NiB tetrahedra,  a cornercorner with one O(9)Li2NiB tetrahedra, corners with two equivalent O(7)Li2NiB tetrahedra, corners with two equivalent O(3)LiNi2B tetrahedra, corners with two equivalent O(6)Li2Ni2B trigonal bipyramids,  an edgeedge with one O(7)Li2NiB tetrahedra, edges with two equivalent O(2)LiNi2B tetrahedra, and  an edgeedge with one O(4)Li2Ni2B trigonal bipyramid. In the seventh O site, O(7) is bonded to two equivalent Li(1), one Ni(1), and one B(3) atom to form distorted OLi2NiB tetrahedra that share  a cornercorner with one O(8)Li2NiB tetrahedra,  a cornercorner with one O(9)Li2NiB tetrahedra, corners with two equivalent O(7)Li2NiB tetrahedra, corners with two equivalent O(1)LiNi2B tetrahedra, corners with two equivalent O(2)LiNi2B tetrahedra,  a cornercorner with one O(4)Li2Ni2B trigonal bipyramid, corners with two equivalent O(6)Li2Ni2B trigonal bipyramids, and  an edgeedge with one O(6)Li2Ni2B trigonal bipyramid. In the eighth O site, O(8) is bonded to two equivalent Li(3), one Ni(3), and one B(3) atom to form distorted OLi2NiB tetrahedra that share  a cornercorner with one O(7)Li2NiB tetrahedra,  a cornercorner with one O(9)Li2NiB tetrahedra, corners with two equivalent O(8)Li2NiB tetrahedra, corners with two equivalent O(1)LiNi2B tetrahedra, corners with two equivalent O(3)LiNi2B tetrahedra,  a cornercorner with one O(6)Li2Ni2B trigonal bipyramid, corners with two equivalent O(4)Li2Ni2B trigonal bipyramids, and  an edgeedge with one O(4)Li2Ni2B trigonal bipyramid. In the ninth O site, O(9) is bonded to two equivalent Li(2), one Ni(2), and one B(3) atom to form distorted OLi2NiB tetrahedra that share  a cornercorner with one O(7)Li2NiB tetrahedra,  a cornercorner with one O(8)Li2NiB tetrahedra, corners with two equivalent O(9)Li2NiB tetrahedra, corners with two equivalent O(2)LiNi2B tetrahedra, corners with two equivalent O(3)LiNi2B tetrahedra,  a cornercorner with one O(4)Li2Ni2B trigonal bipyramid, and  a cornercorner with one O(6)Li2Ni2B trigonal bipyramid. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiNiBO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.134
_cell_length_b   8.068
_cell_length_c   8.074
_cell_angle_alpha   119.956
_cell_angle_beta   89.986
_cell_angle_gamma   89.996
_symmetry_Int_Tables_number   1
_cell_volume   176.872
_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  0.666  0.333  1.0
  B  B1  1  0.000  0.000  0.000  1.0
  B  B2  1  0.500  0.333  0.667  1.0
  Li  Li3  1  0.000  0.630  0.958  1.0
  Li  Li4  1  1.000  0.328  0.370  1.0
  Li  Li5  1  1.000  0.042  0.672  1.0
  Ni  Ni6  1  0.500  0.708  0.660  1.0
  Ni  Ni7  1  0.500  0.952  0.292  1.0
  Ni  Ni8  1  0.500  0.340  0.048  1.0
  O  O9  1  1.000  0.881  0.804  1.0
  O  O10  1  0.000  0.923  0.119  1.0
  O  O11  1  0.000  0.197  0.078  1.0
  O  O12  1  0.500  0.854  0.482  1.0
  O  O13  1  0.500  0.518  0.373  1.0
  O  O14  1  0.500  0.628  0.146  1.0
  O  O15  1  0.500  0.532  0.763  1.0
  O  O16  1  0.500  0.237  0.770  1.0
  O  O17  1  0.500  0.230  0.468  1.0
[/CIF]
.
The compound described by LiNiBO3 crystallizes in the monoclinic Pm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), two equivalent O(6), and two equivalent O(7) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Ni(1)O5 trigonal bipyramids, corners with two equivalent Ni(3)O5 trigonal bipyramids, edges with two equivalent Li(1)O5 trigonal bipyramids, and edges with two equivalent Ni(2)O5 trigonal bipyramids. In the second Li site, Li(2) is bonded to one O(3), two equivalent O(5), and two equivalent O(9) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Ni(1)O5 trigonal bipyramids, corners with two equivalent Ni(2)O5 trigonal bipyramids, edges with two equivalent Li(2)O5 trigonal bipyramids, and edges with two equivalent Ni(3)O5 trigonal bipyramids. In the third Li site, Li(3) is bonded to one O(1), two equivalent O(4), and two equivalent O(8) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Ni(2)O5 trigonal bipyramids, corners with two equivalent Ni(3)O5 trigonal bipyramids, edges with two equivalent Li(3)O5 trigonal bipyramids, and edges with two equivalent Ni(1)O5 trigonal bipyramids. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(4), one O(5), one O(7), and two equivalent O(1) atoms to form distorted NiO5 trigonal bipyramids that share  a cornercorner with one Ni(2)O5 trigonal bipyramid,  a cornercorner with one Ni(3)O5 trigonal bipyramid, corners with two equivalent Li(1)O5 trigonal bipyramids, corners with two equivalent Li(2)O5 trigonal bipyramids, corners with two equivalent Ni(1)O5 trigonal bipyramids, and edges with two equivalent Li(3)O5 trigonal bipyramids. In the second Ni site, Ni(2) is bonded to one O(4), one O(6), one O(9), and two equivalent O(2) atoms to form distorted NiO5 trigonal bipyramids that share  a cornercorner with one Ni(1)O5 trigonal bipyramid,  a cornercorner with one Ni(3)O5 trigonal bipyramid, corners with two equivalent Li(2)O5 trigonal bipyramids, corners with two equivalent Li(3)O5 trigonal bipyramids, corners with two equivalent Ni(2)O5 trigonal bipyramids, and edges with two equivalent Li(1)O5 trigonal bipyramids. In the third Ni site, Ni(3) is bonded to one O(5), one O(6), one O(8), and two equivalent O(3) atoms to form distorted NiO5 trigonal bipyramids that share  a cornercorner with one Ni(1)O5 trigonal bipyramid,  a cornercorner with one Ni(2)O5 trigonal bipyramid, corners with two equivalent Li(1)O5 trigonal bipyramids, corners with two equivalent Li(3)O5 trigonal bipyramids, corners with two equivalent Ni(3)O5 trigonal bipyramids, and edges with two equivalent Li(2)O5 trigonal bipyramids. There are three inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(4), one O(5), 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(2), and one O(3) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(7), one O(8), and one O(9) atom. There are nine inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), two equivalent Ni(1), and one B(2) atom to form distorted OLiNi2B tetrahedra that share  a cornercorner with one O(2)LiNi2B tetrahedra,  a cornercorner with one O(3)LiNi2B tetrahedra, corners with two equivalent O(7)Li2NiB tetrahedra, corners with two equivalent O(8)Li2NiB tetrahedra, corners with two equivalent O(1)LiNi2B tetrahedra, and edges with two equivalent O(4)Li2Ni2B trigonal bipyramids. In the second O site, O(2) is bonded to one Li(1), two equivalent Ni(2), and one B(2) atom to form distorted OLiNi2B tetrahedra that share  a cornercorner with one O(1)LiNi2B tetrahedra,  a cornercorner with one O(3)LiNi2B tetrahedra, corners with two equivalent O(7)Li2NiB tetrahedra, corners with two equivalent O(9)Li2NiB tetrahedra, corners with two equivalent O(2)LiNi2B tetrahedra, corners with two equivalent O(4)Li2Ni2B trigonal bipyramids, and edges with two equivalent O(6)Li2Ni2B trigonal bipyramids. In the third O site, O(3) is bonded to one Li(2), two equivalent Ni(3), and one B(2) atom to form distorted OLiNi2B tetrahedra that share  a cornercorner with one O(1)LiNi2B tetrahedra,  a cornercorner with one O(2)LiNi2B tetrahedra, corners with two equivalent O(8)Li2NiB tetrahedra, corners with two equivalent O(9)Li2NiB tetrahedra, corners with two equivalent O(3)LiNi2B tetrahedra, and corners with two equivalent O(6)Li2Ni2B trigonal bipyramids. In the fourth O site, O(4) is bonded to two equivalent Li(3), one Ni(1), one Ni(2), and one B(1) atom to form distorted OLi2Ni2B trigonal bipyramids that share  a cornercorner with one O(7)Li2NiB tetrahedra,  a cornercorner with one O(9)Li2NiB tetrahedra, corners with two equivalent O(8)Li2NiB tetrahedra, corners with two equivalent O(2)LiNi2B tetrahedra, corners with two equivalent O(4)Li2Ni2B trigonal bipyramids,  an edgeedge with one O(8)Li2NiB tetrahedra, edges with two equivalent O(1)LiNi2B tetrahedra, and  an edgeedge with one O(6)Li2Ni2B trigonal bipyramid. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to two equivalent Li(2), one Ni(1), one Ni(3), and one B(1) atom. In the sixth O site, O(6) is bonded to two equivalent Li(1), one Ni(2), one Ni(3), and one B(1) atom to form distorted OLi2Ni2B trigonal bipyramids that share  a cornercorner with one O(8)Li2NiB tetrahedra,  a cornercorner with one O(9)Li2NiB tetrahedra, corners with two equivalent O(7)Li2NiB tetrahedra, corners with two equivalent O(3)LiNi2B tetrahedra, corners with two equivalent O(6)Li2Ni2B trigonal bipyramids,  an edgeedge with one O(7)Li2NiB tetrahedra, edges with two equivalent O(2)LiNi2B tetrahedra, and  an edgeedge with one O(4)Li2Ni2B trigonal bipyramid. In the seventh O site, O(7) is bonded to two equivalent Li(1), one Ni(1), and one B(3) atom to form distorted OLi2NiB tetrahedra that share  a cornercorner with one O(8)Li2NiB tetrahedra,  a cornercorner with one O(9)Li2NiB tetrahedra, corners with two equivalent O(7)Li2NiB tetrahedra, corners with two equivalent O(1)LiNi2B tetrahedra, corners with two equivalent O(2)LiNi2B tetrahedra,  a cornercorner with one O(4)Li2Ni2B trigonal bipyramid, corners with two equivalent O(6)Li2Ni2B trigonal bipyramids, and  an edgeedge with one O(6)Li2Ni2B trigonal bipyramid. In the eighth O site, O(8) is bonded to two equivalent Li(3), one Ni(3), and one B(3) atom to form distorted OLi2NiB tetrahedra that share  a cornercorner with one O(7)Li2NiB tetrahedra,  a cornercorner with one O(9)Li2NiB tetrahedra, corners with two equivalent O(8)Li2NiB tetrahedra, corners with two equivalent O(1)LiNi2B tetrahedra, corners with two equivalent O(3)LiNi2B tetrahedra,  a cornercorner with one O(6)Li2Ni2B trigonal bipyramid, corners with two equivalent O(4)Li2Ni2B trigonal bipyramids, and  an edgeedge with one O(4)Li2Ni2B trigonal bipyramid. In the ninth O site, O(9) is bonded to two equivalent Li(2), one Ni(2), and one B(3) atom to form distorted OLi2NiB tetrahedra that share  a cornercorner with one O(7)Li2NiB tetrahedra,  a cornercorner with one O(8)Li2NiB tetrahedra, corners with two equivalent O(9)Li2NiB tetrahedra, corners with two equivalent O(2)LiNi2B tetrahedra, corners with two equivalent O(3)LiNi2B tetrahedra,  a cornercorner with one O(4)Li2Ni2B trigonal bipyramid, and  a cornercorner with one O(6)Li2Ni2B trigonal bipyramid. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiNiBO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.134
_cell_length_b   8.068
_cell_length_c   8.074
_cell_angle_alpha   119.956
_cell_angle_beta   89.986
_cell_angle_gamma   89.996
_symmetry_Int_Tables_number   1
_cell_volume   176.872
_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  0.666  0.333  1.0
  B  B1  1  0.000  0.000  0.000  1.0
  B  B2  1  0.500  0.333  0.667  1.0
  Li  Li3  1  0.000  0.630  0.958  1.0
  Li  Li4  1  1.000  0.328  0.370  1.0
  Li  Li5  1  1.000  0.042  0.672  1.0
  Ni  Ni6  1  0.500  0.708  0.660  1.0
  Ni  Ni7  1  0.500  0.952  0.292  1.0
  Ni  Ni8  1  0.500  0.340  0.048  1.0
  O  O9  1  1.000  0.881  0.804  1.0
  O  O10  1  0.000  0.923  0.119  1.0
  O  O11  1  0.000  0.197  0.078  1.0
  O  O12  1  0.500  0.854  0.482  1.0
  O  O13  1  0.500  0.518  0.373  1.0
  O  O14  1  0.500  0.628  0.146  1.0
  O  O15  1  0.500  0.532  0.763  1.0
  O  O16  1  0.500  0.237  0.770  1.0
  O  O17  1  0.500  0.230  0.468  1.0
[/CIF]
.