The material structure described by LiNiBO3 crystallizes in the monoclinic Cc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form LiO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra,  a cornercorner with one Ni(2)O5 trigonal bipyramid, corners with three equivalent Ni(1)O5 trigonal bipyramids, and  an edgeedge with one Ni(2)O5 trigonal bipyramid. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra,  a cornercorner with one Ni(1)O5 trigonal bipyramid, corners with three equivalent Ni(2)O5 trigonal bipyramids, and  an edgeedge with one Ni(1)O5 trigonal bipyramid. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(6) atom to form NiO5 trigonal bipyramids that share  a cornercorner with one Li(2)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Li(2)O4 tetrahedra, and edges with two equivalent Ni(2)O5 trigonal bipyramids. In the second Ni site, Ni(2) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(5) atom to form NiO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Li(1)O4 tetrahedra, and edges with two equivalent Ni(1)O5 trigonal bipyramids. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(3), one O(4), 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(5) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Ni(1), one Ni(2), and one B(2) atom to form distorted OLiNi2B tetrahedra that share corners with two equivalent O(3)LiNi2B tetrahedra, corners with two equivalent O(6)Li2NiB trigonal pyramids, and corners with three equivalent O(5)Li2NiB trigonal pyramids. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Ni(1), one Ni(2), and one B(2) atom. In the third O site, O(3) is bonded to one Li(1), one Ni(1), one Ni(2), and one B(1) atom to form distorted OLiNi2B tetrahedra that share corners with two equivalent O(1)LiNi2B tetrahedra, corners with two equivalent O(5)Li2NiB trigonal pyramids, and corners with three equivalent O(6)Li2NiB trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ni(1), one Ni(2), and one B(1) atom. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Ni(2), and one B(2) atom to form distorted OLi2NiB trigonal pyramids that share corners with two equivalent O(3)LiNi2B tetrahedra, corners with three equivalent O(1)LiNi2B tetrahedra, and corners with two equivalent O(6)Li2NiB trigonal pyramids. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Ni(1), and one B(1) atom to form distorted OLi2NiB trigonal pyramids that share corners with two equivalent O(1)LiNi2B tetrahedra, corners with three equivalent O(3)LiNi2B tetrahedra, and corners with two equivalent O(5)Li2NiB trigonal pyramids. is represented by the CIF file [CIF]
data_LiNiBO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.113
_cell_length_b   5.113
_cell_length_c   10.004
_cell_angle_alpha   89.188
_cell_angle_beta   89.188
_cell_angle_gamma   117.703
_symmetry_Int_Tables_number   1
_cell_volume   231.436
_cell_formula_units_Z   4
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  0.649  0.663  0.834  1.0
  Li  Li1  1  0.663  0.649  0.334  1.0
  Li  Li2  1  0.345  0.337  0.585  1.0
  Li  Li3  1  0.337  0.345  0.085  1.0
  Ni  Ni4  1  0.980  0.320  0.370  1.0
  Ni  Ni5  1  0.670  0.017  0.119  1.0
  Ni  Ni6  1  0.320  0.980  0.870  1.0
  Ni  Ni7  1  0.017  0.670  0.619  1.0
  B  B8  1  0.999  0.334  0.873  1.0
  B  B9  1  0.661  0.001  0.624  1.0
  B  B10  1  0.334  0.999  0.373  1.0
  B  B11  1  0.001  0.661  0.124  1.0
  O  O12  1  0.027  0.409  0.162  1.0
  O  O13  1  0.911  0.250  0.578  1.0
  O  O14  1  0.743  0.077  0.910  1.0
  O  O15  1  0.581  0.978  0.327  1.0
  O  O16  1  0.730  0.655  0.134  1.0
  O  O17  1  0.655  0.730  0.634  1.0
  O  O18  1  0.346  0.272  0.385  1.0
  O  O19  1  0.272  0.346  0.885  1.0
  O  O20  1  0.409  0.027  0.662  1.0
  O  O21  1  0.250  0.911  0.078  1.0
  O  O22  1  0.077  0.743  0.410  1.0
  O  O23  1  0.978  0.581  0.827  1.0
[/CIF]
.
The material structure described by LiNiBO3 crystallizes in the monoclinic Cc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form LiO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra,  a cornercorner with one Ni(2)O5 trigonal bipyramid, corners with three equivalent Ni(1)O5 trigonal bipyramids, and  an edgeedge with one Ni(2)O5 trigonal bipyramid. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra,  a cornercorner with one Ni(1)O5 trigonal bipyramid, corners with three equivalent Ni(2)O5 trigonal bipyramids, and  an edgeedge with one Ni(1)O5 trigonal bipyramid. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(6) atom to form NiO5 trigonal bipyramids that share  a cornercorner with one Li(2)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Li(2)O4 tetrahedra, and edges with two equivalent Ni(2)O5 trigonal bipyramids. In the second Ni site, Ni(2) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(5) atom to form NiO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Li(1)O4 tetrahedra, and edges with two equivalent Ni(1)O5 trigonal bipyramids. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(3), one O(4), 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(5) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Ni(1), one Ni(2), and one B(2) atom to form distorted OLiNi2B tetrahedra that share corners with two equivalent O(3)LiNi2B tetrahedra, corners with two equivalent O(6)Li2NiB trigonal pyramids, and corners with three equivalent O(5)Li2NiB trigonal pyramids. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Ni(1), one Ni(2), and one B(2) atom. In the third O site, O(3) is bonded to one Li(1), one Ni(1), one Ni(2), and one B(1) atom to form distorted OLiNi2B tetrahedra that share corners with two equivalent O(1)LiNi2B tetrahedra, corners with two equivalent O(5)Li2NiB trigonal pyramids, and corners with three equivalent O(6)Li2NiB trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ni(1), one Ni(2), and one B(1) atom. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Ni(2), and one B(2) atom to form distorted OLi2NiB trigonal pyramids that share corners with two equivalent O(3)LiNi2B tetrahedra, corners with three equivalent O(1)LiNi2B tetrahedra, and corners with two equivalent O(6)Li2NiB trigonal pyramids. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Ni(1), and one B(1) atom to form distorted OLi2NiB trigonal pyramids that share corners with two equivalent O(1)LiNi2B tetrahedra, corners with three equivalent O(3)LiNi2B tetrahedra, and corners with two equivalent O(5)Li2NiB trigonal pyramids. is represented by the CIF file [CIF]
data_LiNiBO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.113
_cell_length_b   5.113
_cell_length_c   10.004
_cell_angle_alpha   89.188
_cell_angle_beta   89.188
_cell_angle_gamma   117.703
_symmetry_Int_Tables_number   1
_cell_volume   231.436
_cell_formula_units_Z   4
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  0.649  0.663  0.834  1.0
  Li  Li1  1  0.663  0.649  0.334  1.0
  Li  Li2  1  0.345  0.337  0.585  1.0
  Li  Li3  1  0.337  0.345  0.085  1.0
  Ni  Ni4  1  0.980  0.320  0.370  1.0
  Ni  Ni5  1  0.670  0.017  0.119  1.0
  Ni  Ni6  1  0.320  0.980  0.870  1.0
  Ni  Ni7  1  0.017  0.670  0.619  1.0
  B  B8  1  0.999  0.334  0.873  1.0
  B  B9  1  0.661  0.001  0.624  1.0
  B  B10  1  0.334  0.999  0.373  1.0
  B  B11  1  0.001  0.661  0.124  1.0
  O  O12  1  0.027  0.409  0.162  1.0
  O  O13  1  0.911  0.250  0.578  1.0
  O  O14  1  0.743  0.077  0.910  1.0
  O  O15  1  0.581  0.978  0.327  1.0
  O  O16  1  0.730  0.655  0.134  1.0
  O  O17  1  0.655  0.730  0.634  1.0
  O  O18  1  0.346  0.272  0.385  1.0
  O  O19  1  0.272  0.346  0.885  1.0
  O  O20  1  0.409  0.027  0.662  1.0
  O  O21  1  0.250  0.911  0.078  1.0
  O  O22  1  0.077  0.743  0.410  1.0
  O  O23  1  0.978  0.581  0.827  1.0
[/CIF]
.