The material described by LiNiBO3 crystallizes in the triclinic P1 space group. There are nine inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(15), two equivalent O(1), and two equivalent O(3) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Ni(3)O4 tetrahedra, corners with two equivalent Ni(7)O4 tetrahedra, and edges with two equivalent Li(1)O5 trigonal bipyramids. In the second Li site, Li(2) is bonded to one O(5), two equivalent O(2), and two equivalent O(6) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Ni(8)O4 tetrahedra and edges with two equivalent Li(2)O5 trigonal bipyramids. In the third Li site, Li(3) is bonded to one O(4), two equivalent O(7), and two equivalent O(9) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Ni(6)O4 tetrahedra and edges with two equivalent Li(3)O5 trigonal bipyramids. In the fourth Li site, Li(4) is bonded to one O(27), two equivalent O(10), and two equivalent O(8) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Ni(3)O4 tetrahedra, corners with two equivalent Ni(9)O4 tetrahedra, and edges with two equivalent Li(4)O5 trigonal bipyramids. In the fifth Li site, Li(5) is bonded to one O(16), two equivalent O(11), and two equivalent O(14) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Ni(5)O4 tetrahedra and edges with two equivalent Li(5)O5 trigonal bipyramids. In the sixth Li site, Li(6) is bonded to one O(18), two equivalent O(13), and two equivalent O(21) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Ni(3)O4 tetrahedra, corners with two equivalent Ni(5)O4 tetrahedra, corners with two equivalent Ni(6)O4 tetrahedra, and edges with two equivalent Li(6)O5 trigonal bipyramids. In the seventh Li site, Li(7) is bonded to one O(20), two equivalent O(12), and two equivalent O(19) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Ni(7)O4 tetrahedra, corners with two equivalent Ni(9)O4 tetrahedra, and edges with two equivalent Li(7)O5 trigonal bipyramids. In the eighth Li site, Li(8) is bonded to one O(17), two equivalent O(23), and two equivalent O(24) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Ni(5)O4 tetrahedra, corners with two equivalent Ni(7)O4 tetrahedra, corners with two equivalent Ni(8)O4 tetrahedra, and edges with two equivalent Li(8)O5 trigonal bipyramids. In the ninth Li site, Li(9) is bonded to one O(26), two equivalent O(22), and two equivalent O(25) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Ni(6)O4 tetrahedra, corners with two equivalent Ni(8)O4 tetrahedra, corners with two equivalent Ni(9)O4 tetrahedra, and edges with two equivalent Li(9)O5 trigonal bipyramids. There are nine inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted rectangular see-saw-like geometry to one O(3), one O(7), and two equivalent O(4) atoms. In the second Ni site, Ni(2) is bonded in a distorted rectangular see-saw-like geometry to one O(10), one O(6), and two equivalent O(5) atoms. In the third Ni site, Ni(3) is bonded to one O(13), one O(8), and two equivalent O(15) atoms to form distorted NiO4 tetrahedra that share corners with two equivalent Ni(3)O4 tetrahedra, corners with two equivalent Li(1)O5 trigonal bipyramids, corners with two equivalent Li(4)O5 trigonal bipyramids, and corners with two equivalent Li(6)O5 trigonal bipyramids. In the fourth Ni site, Ni(4) is bonded in a distorted rectangular see-saw-like geometry to one O(11), one O(12), and two equivalent O(16) atoms. In the fifth Ni site, Ni(5) is bonded to one O(14), one O(21), and two equivalent O(17) atoms to form NiO4 tetrahedra that share corners with two equivalent Ni(5)O4 tetrahedra, corners with two equivalent Li(5)O5 trigonal bipyramids, corners with two equivalent Li(6)O5 trigonal bipyramids, and corners with two equivalent Li(8)O5 trigonal bipyramids. In the sixth Ni site, Ni(6) is bonded to one O(22), one O(9), and two equivalent O(18) atoms to form NiO4 tetrahedra that share corners with two equivalent Ni(6)O4 tetrahedra, corners with two equivalent Li(3)O5 trigonal bipyramids, corners with two equivalent Li(6)O5 trigonal bipyramids, and corners with two equivalent Li(9)O5 trigonal bipyramids. In the seventh Ni site, Ni(7) is bonded to one O(1), one O(24), and two equivalent O(20) atoms to form distorted NiO4 tetrahedra that share corners with two equivalent Ni(7)O4 tetrahedra, corners with two equivalent Li(1)O5 trigonal bipyramids, corners with two equivalent Li(7)O5 trigonal bipyramids, and corners with two equivalent Li(8)O5 trigonal bipyramids. In the eighth Ni site, Ni(8) is bonded to one O(2), one O(23), and two equivalent O(26) atoms to form NiO4 tetrahedra that share corners with two equivalent Ni(8)O4 tetrahedra, corners with two equivalent Li(2)O5 trigonal bipyramids, corners with two equivalent Li(8)O5 trigonal bipyramids, and corners with two equivalent Li(9)O5 trigonal bipyramids. In the ninth Ni site, Ni(9) is bonded to one O(19), one O(25), and two equivalent O(27) atoms to form distorted NiO4 tetrahedra that share corners with two equivalent Ni(9)O4 tetrahedra, corners with two equivalent Li(4)O5 trigonal bipyramids, corners with two equivalent Li(7)O5 trigonal bipyramids, and corners with two equivalent Li(9)O5 trigonal bipyramids. There are nine inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(2), one O(24), and one O(3) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(11), one O(6), and one O(7) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(10), one O(13), and one O(14) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(12), one O(25), and one O(9) atom. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(15), one O(18), and one O(4) atom. In the sixth B site, B(6) is bonded in a trigonal planar geometry to one O(16), one O(17), and one O(20) atom. In the seventh B site, B(7) is bonded in a trigonal planar geometry to one O(21), one O(22), and one O(23) atom. In the eighth B site, B(8) is bonded in a trigonal planar geometry to one O(1), one O(19), and one O(8) atom. In the ninth B site, B(9) is bonded in a trigonal planar geometry to one O(26), one O(27), and one O(5) atom. There are twenty-seven inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Ni(7), and one B(8) atom. In the second O site, O(2) is bonded to two equivalent Li(2), one Ni(8), and one B(1) atom to form distorted OLi2NiB tetrahedra that share  a cornercorner with one O(24)Li2NiB tetrahedra, corners with two equivalent O(2)Li2NiB tetrahedra, corners with two equivalent O(26)LiNi2B tetrahedra,  a cornercorner with one O(3)Li2NiB trigonal pyramid, and corners with two equivalent O(5)LiNi2B trigonal pyramids. In the third O site, O(3) is bonded to two equivalent Li(1), one Ni(1), and one B(1) atom to form distorted OLi2NiB trigonal pyramids that share  a cornercorner with one O(2)Li2NiB tetrahedra,  a cornercorner with one O(24)Li2NiB tetrahedra, corners with two equivalent O(15)LiNi2B tetrahedra, corners with two equivalent O(3)Li2NiB trigonal pyramids, and corners with two equivalent O(4)LiNi2B trigonal pyramids. In the fourth O site, O(4) is bonded to one Li(3), two equivalent Ni(1), and one B(5) atom to form distorted OLiNi2B trigonal pyramids that share  a cornercorner with one O(15)LiNi2B tetrahedra,  a cornercorner with one O(18)LiNi2B tetrahedra, corners with two equivalent O(9)Li2NiB tetrahedra, corners with two equivalent O(3)Li2NiB trigonal pyramids, and corners with two equivalent O(4)LiNi2B trigonal pyramids. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Ni(2), and one B(9) atom to form distorted OLiNi2B trigonal pyramids that share  a cornercorner with one O(26)LiNi2B tetrahedra,  a cornercorner with one O(27)LiNi2B tetrahedra, corners with two equivalent O(2)Li2NiB tetrahedra, corners with two equivalent O(10)Li2NiB trigonal pyramids, and corners with two equivalent O(5)LiNi2B trigonal pyramids. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Li(2), one Ni(2), and one B(2) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(3), one Ni(1), and one B(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to two equivalent Li(4), one Ni(3), and one B(8) atom. In the ninth O site, O(9) is bonded to two equivalent Li(3), one Ni(6), and one B(4) atom to form distorted OLi2NiB tetrahedra that share corners with two equivalent O(9)Li2NiB tetrahedra, corners with two equivalent O(18)LiNi2B tetrahedra,  a cornercorner with one O(12)Li2NiB trigonal pyramid,  a cornercorner with one O(25)Li2NiB trigonal pyramid, and corners with two equivalent O(4)LiNi2B trigonal pyramids. In the tenth O site, O(10) is bonded to two equivalent Li(4), one Ni(2), and one B(3) atom to form distorted OLi2NiB trigonal pyramids that share  a cornercorner with one O(13)Li2NiB tetrahedra,  a cornercorner with one O(14)Li2NiB tetrahedra, corners with two equivalent O(27)LiNi2B tetrahedra, corners with two equivalent O(10)Li2NiB trigonal pyramids, and corners with two equivalent O(5)LiNi2B trigonal pyramids. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(5), one Ni(4), and one B(2) atom. In the twelfth O site, O(12) is bonded to two equivalent Li(7), one Ni(4), and one B(4) atom to form distorted OLi2NiB trigonal pyramids that share  a cornercorner with one O(9)Li2NiB tetrahedra, corners with two equivalent O(20)LiNi2B tetrahedra,  a cornercorner with one O(25)Li2NiB trigonal pyramid, corners with two equivalent O(12)Li2NiB trigonal pyramids, and corners with two equivalent O(16)LiNi2B trigonal pyramids. In the thirteenth O site, O(13) is bonded to two equivalent Li(6), one Ni(3), and one B(3) atom to form distorted OLi2NiB tetrahedra that share  a cornercorner with one O(14)Li2NiB tetrahedra, corners with two equivalent O(13)Li2NiB tetrahedra, corners with two equivalent O(15)LiNi2B tetrahedra, corners with two equivalent O(18)LiNi2B tetrahedra, and  a cornercorner with one O(10)Li2NiB trigonal pyramid. In the fourteenth O site, O(14) is bonded to two equivalent Li(5), one Ni(5), and one B(3) atom to form distorted OLi2NiB tetrahedra that share  a cornercorner with one O(13)Li2NiB tetrahedra, corners with two equivalent O(14)Li2NiB tetrahedra, corners with two equivalent O(17)LiNi2B tetrahedra,  a cornercorner with one O(10)Li2NiB trigonal pyramid, and corners with two equivalent O(16)LiNi2B trigonal pyramids. In the fifteenth O site, O(15) is bonded to one Li(1), two equivalent Ni(3), and one B(5) atom to form distorted OLiNi2B tetrahedra that share  a cornercorner with one O(18)LiNi2B tetrahedra, corners with two equivalent O(13)Li2NiB tetrahedra, corners with two equivalent O(15)LiNi2B tetrahedra,  a cornercorner with one O(4)LiNi2B trigonal pyramid, and corners with two equivalent O(3)Li2NiB trigonal pyramids. In the sixteenth O site, O(16) is bonded to one Li(5), two equivalent Ni(4), and one B(6) atom to form distorted OLiNi2B trigonal pyramids that share  a cornercorner with one O(17)LiNi2B tetrahedra,  a cornercorner with one O(20)LiNi2B tetrahedra, corners with two equivalent O(14)Li2NiB tetrahedra, corners with two equivalent O(12)Li2NiB trigonal pyramids, and corners with two equivalent O(16)LiNi2B trigonal pyramids. In the seventeenth O site, O(17) is bonded to one Li(8), two equivalent Ni(5), and one B(6) atom to form distorted OLiNi2B tetrahedra that share  a cornercorner with one O(20)LiNi2B tetrahedra, corners with two equivalent O(14)Li2NiB tetrahedra, corners with two equivalent O(24)Li2NiB tetrahedra, corners with two equivalent O(17)LiNi2B tetrahedra, and  a cornercorner with one O(16)LiNi2B trigonal pyramid. In the eighteenth O site, O(18) is bonded to one Li(6), two equivalent Ni(6), and one B(5) atom to form distorted OLiNi2B tetrahedra that share  a cornercorner with one O(15)LiNi2B tetrahedra, corners with two equivalent O(13)Li2NiB tetrahedra, corners with two equivalent O(9)Li2NiB tetrahedra, corners with two equivalent O(18)LiNi2B tetrahedra, and  a cornercorner with one O(4)LiNi2B trigonal pyramid. In the nineteenth O site, O(19) is bonded in a 4-coordinate geometry to two equivalent Li(7), one Ni(9), and one B(8) atom. In the twentieth O site, O(20) is bonded to one Li(7), two equivalent Ni(7), and one B(6) atom to form distorted OLiNi2B tetrahedra that share  a cornercorner with one O(17)LiNi2B tetrahedra, corners with two equivalent O(24)Li2NiB tetrahedra, corners with two equivalent O(20)LiNi2B tetrahedra,  a cornercorner with one O(16)LiNi2B trigonal pyramid, and corners with two equivalent O(12)Li2NiB trigonal pyramids. In the twenty-first O site, O(21) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(6), one Ni(5), and one B(7) atom. In the twenty-second O site, O(22) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(9), one Ni(6), and one B(7) atom. In the twenty-third O site, O(23) is bonded in a 4-coordinate geometry to two equivalent Li(8), one Ni(8), and one B(7) atom. In the twenty-fourth O site, O(24) is bonded to two equivalent Li(8), one Ni(7), and one B(1) atom to form distorted OLi2NiB tetrahedra that share  a cornercorner with one O(2)Li2NiB tetrahedra, corners with two equivalent O(24)Li2NiB tetrahedra, corners with two equivalent O(17)LiNi2B tetrahedra, corners with two equivalent O(20)LiNi2B tetrahedra, and  a cornercorner with one O(3)Li2NiB trigonal pyramid. In the twenty-fifth O site, O(25) is bonded to two equivalent Li(9), one Ni(9), and one B(4) atom to form distorted OLi2NiB trigonal pyramids that share  a cornercorner with one O(9)Li2NiB tetrahedra, corners with two equivalent O(26)LiNi2B tetrahedra, corners with two equivalent O(27)LiNi2B tetrahedra,  a cornercorner with one O(12)Li2NiB trigonal pyramid, and corners with two equivalent O(25)Li2NiB trigonal pyramids. In the twenty-sixth O site, O(26) is bonded to one Li(9), two equivalent Ni(8), and one B(9) atom to form distorted OLiNi2B tetrahedra that share  a cornercorner with one O(27)LiNi2B tetrahedra, corners with two equivalent O(2)Li2NiB tetrahedra, corners with two equivalent O(26)LiNi2B tetrahedra,  a cornercorner with one O(5)LiNi2B trigonal pyramid, and corners with two equivalent O(25)Li2NiB trigonal pyramids. In the twenty-seventh O site, O(27) is bonded to one Li(4), two equivalent Ni(9), and one B(9) atom to form distorted OLiNi2B tetrahedra that share  a cornercorner with one O(26)LiNi2B tetrahedra, corners with two equivalent O(27)LiNi2B tetrahedra,  a cornercorner with one O(5)LiNi2B trigonal pyramid, corners with two equivalent O(10)Li2NiB trigonal pyramids, and corners with two equivalent O(25)Li2NiB trigonal pyramids. is represented by the CIF card [CIF]
data_LiNiBO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.125
_cell_length_b   14.083
_cell_length_c   14.086
_cell_angle_alpha   60.071
_cell_angle_beta   89.500
_cell_angle_gamma   89.302
_symmetry_Int_Tables_number   1
_cell_volume   537.258
_cell_formula_units_Z   9
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  0.494  0.098  0.126  1.0
  Li  Li1  1  0.513  0.108  0.436  1.0
  Li  Li2  1  0.447  0.456  0.108  1.0
  Li  Li3  1  0.480  0.128  0.772  1.0
  Li  Li4  1  0.546  0.436  0.456  1.0
  Li  Li5  1  0.494  0.441  0.754  1.0
  Li  Li6  1  0.521  0.774  0.098  1.0
  Li  Li7  1  0.524  0.805  0.442  1.0
  Li  Li8  1  0.489  0.753  0.806  1.0
  Ni  Ni9  1  0.940  0.250  0.202  1.0
  Ni  Ni10  1  0.999  0.200  0.548  1.0
  Ni  Ni11  1  0.004  0.213  0.904  1.0
  Ni  Ni12  1  0.049  0.548  0.250  1.0
  Ni  Ni13  1  0.046  0.581  0.537  1.0
  Ni  Ni14  1  0.952  0.536  0.883  1.0
  Ni  Ni15  1  0.032  0.881  0.213  1.0
  Ni  Ni16  1  0.004  0.882  0.581  1.0
  Ni  Ni17  1  0.968  0.905  0.882  1.0
  B  B18  1  0.988  0.005  0.336  1.0
  B  B19  1  0.001  0.333  0.333  1.0
  B  B20  1  0.998  0.336  0.659  1.0
  B  B21  1  0.005  0.659  0.005  1.0
  B  B22  1  0.465  0.331  0.992  1.0
  B  B23  1  0.546  0.676  0.332  1.0
  B  B24  1  0.012  0.666  0.668  1.0
  B  B25  1  0.994  1.000  0.000  1.0
  B  B26  1  0.485  0.992  0.676  1.0
  O  O27  1  0.992  0.029  0.080  1.0
  O  O28  1  0.022  0.008  0.432  1.0
  O  O29  1  0.895  0.099  0.237  1.0
  O  O30  1  0.438  0.316  0.097  1.0
  O  O31  1  0.501  0.095  0.587  1.0
  O  O32  1  0.004  0.221  0.397  1.0
  O  O33  1  0.937  0.382  0.222  1.0
  O  O34  1  0.955  0.079  0.891  1.0
  O  O35  1  0.963  0.559  0.009  1.0
  O  O36  1  0.922  0.236  0.663  1.0
  O  O37  1  0.062  0.397  0.381  1.0
  O  O38  1  0.110  0.662  0.100  1.0
  O  O39  1  0.032  0.337  0.756  1.0
  O  O40  1  0.036  0.432  0.559  1.0
  O  O41  1  0.503  0.241  0.977  1.0
  O  O42  1  0.548  0.586  0.317  1.0
  O  O43  1  0.549  0.661  0.437  1.0
  O  O44  1  0.455  0.436  0.903  1.0
  O  O45  1  0.036  0.890  0.029  1.0
  O  O46  1  0.538  0.780  0.242  1.0
  O  O47  1  0.946  0.561  0.684  1.0
  O  O48  1  0.045  0.682  0.756  1.0
  O  O49  1  0.045  0.754  0.562  1.0
  O  O50  1  0.040  0.905  0.338  1.0
  O  O51  1  0.947  0.756  0.907  1.0
  O  O52  1  0.494  0.901  0.662  1.0
  O  O53  1  0.465  0.977  0.781  1.0
[/CIF]
.
The material described by LiNiBO3 crystallizes in the triclinic P1 space group. There are nine inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(15), two equivalent O(1), and two equivalent O(3) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Ni(3)O4 tetrahedra, corners with two equivalent Ni(7)O4 tetrahedra, and edges with two equivalent Li(1)O5 trigonal bipyramids. In the second Li site, Li(2) is bonded to one O(5), two equivalent O(2), and two equivalent O(6) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Ni(8)O4 tetrahedra and edges with two equivalent Li(2)O5 trigonal bipyramids. In the third Li site, Li(3) is bonded to one O(4), two equivalent O(7), and two equivalent O(9) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Ni(6)O4 tetrahedra and edges with two equivalent Li(3)O5 trigonal bipyramids. In the fourth Li site, Li(4) is bonded to one O(27), two equivalent O(10), and two equivalent O(8) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Ni(3)O4 tetrahedra, corners with two equivalent Ni(9)O4 tetrahedra, and edges with two equivalent Li(4)O5 trigonal bipyramids. In the fifth Li site, Li(5) is bonded to one O(16), two equivalent O(11), and two equivalent O(14) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Ni(5)O4 tetrahedra and edges with two equivalent Li(5)O5 trigonal bipyramids. In the sixth Li site, Li(6) is bonded to one O(18), two equivalent O(13), and two equivalent O(21) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Ni(3)O4 tetrahedra, corners with two equivalent Ni(5)O4 tetrahedra, corners with two equivalent Ni(6)O4 tetrahedra, and edges with two equivalent Li(6)O5 trigonal bipyramids. In the seventh Li site, Li(7) is bonded to one O(20), two equivalent O(12), and two equivalent O(19) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Ni(7)O4 tetrahedra, corners with two equivalent Ni(9)O4 tetrahedra, and edges with two equivalent Li(7)O5 trigonal bipyramids. In the eighth Li site, Li(8) is bonded to one O(17), two equivalent O(23), and two equivalent O(24) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Ni(5)O4 tetrahedra, corners with two equivalent Ni(7)O4 tetrahedra, corners with two equivalent Ni(8)O4 tetrahedra, and edges with two equivalent Li(8)O5 trigonal bipyramids. In the ninth Li site, Li(9) is bonded to one O(26), two equivalent O(22), and two equivalent O(25) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Ni(6)O4 tetrahedra, corners with two equivalent Ni(8)O4 tetrahedra, corners with two equivalent Ni(9)O4 tetrahedra, and edges with two equivalent Li(9)O5 trigonal bipyramids. There are nine inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted rectangular see-saw-like geometry to one O(3), one O(7), and two equivalent O(4) atoms. In the second Ni site, Ni(2) is bonded in a distorted rectangular see-saw-like geometry to one O(10), one O(6), and two equivalent O(5) atoms. In the third Ni site, Ni(3) is bonded to one O(13), one O(8), and two equivalent O(15) atoms to form distorted NiO4 tetrahedra that share corners with two equivalent Ni(3)O4 tetrahedra, corners with two equivalent Li(1)O5 trigonal bipyramids, corners with two equivalent Li(4)O5 trigonal bipyramids, and corners with two equivalent Li(6)O5 trigonal bipyramids. In the fourth Ni site, Ni(4) is bonded in a distorted rectangular see-saw-like geometry to one O(11), one O(12), and two equivalent O(16) atoms. In the fifth Ni site, Ni(5) is bonded to one O(14), one O(21), and two equivalent O(17) atoms to form NiO4 tetrahedra that share corners with two equivalent Ni(5)O4 tetrahedra, corners with two equivalent Li(5)O5 trigonal bipyramids, corners with two equivalent Li(6)O5 trigonal bipyramids, and corners with two equivalent Li(8)O5 trigonal bipyramids. In the sixth Ni site, Ni(6) is bonded to one O(22), one O(9), and two equivalent O(18) atoms to form NiO4 tetrahedra that share corners with two equivalent Ni(6)O4 tetrahedra, corners with two equivalent Li(3)O5 trigonal bipyramids, corners with two equivalent Li(6)O5 trigonal bipyramids, and corners with two equivalent Li(9)O5 trigonal bipyramids. In the seventh Ni site, Ni(7) is bonded to one O(1), one O(24), and two equivalent O(20) atoms to form distorted NiO4 tetrahedra that share corners with two equivalent Ni(7)O4 tetrahedra, corners with two equivalent Li(1)O5 trigonal bipyramids, corners with two equivalent Li(7)O5 trigonal bipyramids, and corners with two equivalent Li(8)O5 trigonal bipyramids. In the eighth Ni site, Ni(8) is bonded to one O(2), one O(23), and two equivalent O(26) atoms to form NiO4 tetrahedra that share corners with two equivalent Ni(8)O4 tetrahedra, corners with two equivalent Li(2)O5 trigonal bipyramids, corners with two equivalent Li(8)O5 trigonal bipyramids, and corners with two equivalent Li(9)O5 trigonal bipyramids. In the ninth Ni site, Ni(9) is bonded to one O(19), one O(25), and two equivalent O(27) atoms to form distorted NiO4 tetrahedra that share corners with two equivalent Ni(9)O4 tetrahedra, corners with two equivalent Li(4)O5 trigonal bipyramids, corners with two equivalent Li(7)O5 trigonal bipyramids, and corners with two equivalent Li(9)O5 trigonal bipyramids. There are nine inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(2), one O(24), and one O(3) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(11), one O(6), and one O(7) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(10), one O(13), and one O(14) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(12), one O(25), and one O(9) atom. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(15), one O(18), and one O(4) atom. In the sixth B site, B(6) is bonded in a trigonal planar geometry to one O(16), one O(17), and one O(20) atom. In the seventh B site, B(7) is bonded in a trigonal planar geometry to one O(21), one O(22), and one O(23) atom. In the eighth B site, B(8) is bonded in a trigonal planar geometry to one O(1), one O(19), and one O(8) atom. In the ninth B site, B(9) is bonded in a trigonal planar geometry to one O(26), one O(27), and one O(5) atom. There are twenty-seven inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Ni(7), and one B(8) atom. In the second O site, O(2) is bonded to two equivalent Li(2), one Ni(8), and one B(1) atom to form distorted OLi2NiB tetrahedra that share  a cornercorner with one O(24)Li2NiB tetrahedra, corners with two equivalent O(2)Li2NiB tetrahedra, corners with two equivalent O(26)LiNi2B tetrahedra,  a cornercorner with one O(3)Li2NiB trigonal pyramid, and corners with two equivalent O(5)LiNi2B trigonal pyramids. In the third O site, O(3) is bonded to two equivalent Li(1), one Ni(1), and one B(1) atom to form distorted OLi2NiB trigonal pyramids that share  a cornercorner with one O(2)Li2NiB tetrahedra,  a cornercorner with one O(24)Li2NiB tetrahedra, corners with two equivalent O(15)LiNi2B tetrahedra, corners with two equivalent O(3)Li2NiB trigonal pyramids, and corners with two equivalent O(4)LiNi2B trigonal pyramids. In the fourth O site, O(4) is bonded to one Li(3), two equivalent Ni(1), and one B(5) atom to form distorted OLiNi2B trigonal pyramids that share  a cornercorner with one O(15)LiNi2B tetrahedra,  a cornercorner with one O(18)LiNi2B tetrahedra, corners with two equivalent O(9)Li2NiB tetrahedra, corners with two equivalent O(3)Li2NiB trigonal pyramids, and corners with two equivalent O(4)LiNi2B trigonal pyramids. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Ni(2), and one B(9) atom to form distorted OLiNi2B trigonal pyramids that share  a cornercorner with one O(26)LiNi2B tetrahedra,  a cornercorner with one O(27)LiNi2B tetrahedra, corners with two equivalent O(2)Li2NiB tetrahedra, corners with two equivalent O(10)Li2NiB trigonal pyramids, and corners with two equivalent O(5)LiNi2B trigonal pyramids. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Li(2), one Ni(2), and one B(2) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(3), one Ni(1), and one B(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to two equivalent Li(4), one Ni(3), and one B(8) atom. In the ninth O site, O(9) is bonded to two equivalent Li(3), one Ni(6), and one B(4) atom to form distorted OLi2NiB tetrahedra that share corners with two equivalent O(9)Li2NiB tetrahedra, corners with two equivalent O(18)LiNi2B tetrahedra,  a cornercorner with one O(12)Li2NiB trigonal pyramid,  a cornercorner with one O(25)Li2NiB trigonal pyramid, and corners with two equivalent O(4)LiNi2B trigonal pyramids. In the tenth O site, O(10) is bonded to two equivalent Li(4), one Ni(2), and one B(3) atom to form distorted OLi2NiB trigonal pyramids that share  a cornercorner with one O(13)Li2NiB tetrahedra,  a cornercorner with one O(14)Li2NiB tetrahedra, corners with two equivalent O(27)LiNi2B tetrahedra, corners with two equivalent O(10)Li2NiB trigonal pyramids, and corners with two equivalent O(5)LiNi2B trigonal pyramids. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(5), one Ni(4), and one B(2) atom. In the twelfth O site, O(12) is bonded to two equivalent Li(7), one Ni(4), and one B(4) atom to form distorted OLi2NiB trigonal pyramids that share  a cornercorner with one O(9)Li2NiB tetrahedra, corners with two equivalent O(20)LiNi2B tetrahedra,  a cornercorner with one O(25)Li2NiB trigonal pyramid, corners with two equivalent O(12)Li2NiB trigonal pyramids, and corners with two equivalent O(16)LiNi2B trigonal pyramids. In the thirteenth O site, O(13) is bonded to two equivalent Li(6), one Ni(3), and one B(3) atom to form distorted OLi2NiB tetrahedra that share  a cornercorner with one O(14)Li2NiB tetrahedra, corners with two equivalent O(13)Li2NiB tetrahedra, corners with two equivalent O(15)LiNi2B tetrahedra, corners with two equivalent O(18)LiNi2B tetrahedra, and  a cornercorner with one O(10)Li2NiB trigonal pyramid. In the fourteenth O site, O(14) is bonded to two equivalent Li(5), one Ni(5), and one B(3) atom to form distorted OLi2NiB tetrahedra that share  a cornercorner with one O(13)Li2NiB tetrahedra, corners with two equivalent O(14)Li2NiB tetrahedra, corners with two equivalent O(17)LiNi2B tetrahedra,  a cornercorner with one O(10)Li2NiB trigonal pyramid, and corners with two equivalent O(16)LiNi2B trigonal pyramids. In the fifteenth O site, O(15) is bonded to one Li(1), two equivalent Ni(3), and one B(5) atom to form distorted OLiNi2B tetrahedra that share  a cornercorner with one O(18)LiNi2B tetrahedra, corners with two equivalent O(13)Li2NiB tetrahedra, corners with two equivalent O(15)LiNi2B tetrahedra,  a cornercorner with one O(4)LiNi2B trigonal pyramid, and corners with two equivalent O(3)Li2NiB trigonal pyramids. In the sixteenth O site, O(16) is bonded to one Li(5), two equivalent Ni(4), and one B(6) atom to form distorted OLiNi2B trigonal pyramids that share  a cornercorner with one O(17)LiNi2B tetrahedra,  a cornercorner with one O(20)LiNi2B tetrahedra, corners with two equivalent O(14)Li2NiB tetrahedra, corners with two equivalent O(12)Li2NiB trigonal pyramids, and corners with two equivalent O(16)LiNi2B trigonal pyramids. In the seventeenth O site, O(17) is bonded to one Li(8), two equivalent Ni(5), and one B(6) atom to form distorted OLiNi2B tetrahedra that share  a cornercorner with one O(20)LiNi2B tetrahedra, corners with two equivalent O(14)Li2NiB tetrahedra, corners with two equivalent O(24)Li2NiB tetrahedra, corners with two equivalent O(17)LiNi2B tetrahedra, and  a cornercorner with one O(16)LiNi2B trigonal pyramid. In the eighteenth O site, O(18) is bonded to one Li(6), two equivalent Ni(6), and one B(5) atom to form distorted OLiNi2B tetrahedra that share  a cornercorner with one O(15)LiNi2B tetrahedra, corners with two equivalent O(13)Li2NiB tetrahedra, corners with two equivalent O(9)Li2NiB tetrahedra, corners with two equivalent O(18)LiNi2B tetrahedra, and  a cornercorner with one O(4)LiNi2B trigonal pyramid. In the nineteenth O site, O(19) is bonded in a 4-coordinate geometry to two equivalent Li(7), one Ni(9), and one B(8) atom. In the twentieth O site, O(20) is bonded to one Li(7), two equivalent Ni(7), and one B(6) atom to form distorted OLiNi2B tetrahedra that share  a cornercorner with one O(17)LiNi2B tetrahedra, corners with two equivalent O(24)Li2NiB tetrahedra, corners with two equivalent O(20)LiNi2B tetrahedra,  a cornercorner with one O(16)LiNi2B trigonal pyramid, and corners with two equivalent O(12)Li2NiB trigonal pyramids. In the twenty-first O site, O(21) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(6), one Ni(5), and one B(7) atom. In the twenty-second O site, O(22) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(9), one Ni(6), and one B(7) atom. In the twenty-third O site, O(23) is bonded in a 4-coordinate geometry to two equivalent Li(8), one Ni(8), and one B(7) atom. In the twenty-fourth O site, O(24) is bonded to two equivalent Li(8), one Ni(7), and one B(1) atom to form distorted OLi2NiB tetrahedra that share  a cornercorner with one O(2)Li2NiB tetrahedra, corners with two equivalent O(24)Li2NiB tetrahedra, corners with two equivalent O(17)LiNi2B tetrahedra, corners with two equivalent O(20)LiNi2B tetrahedra, and  a cornercorner with one O(3)Li2NiB trigonal pyramid. In the twenty-fifth O site, O(25) is bonded to two equivalent Li(9), one Ni(9), and one B(4) atom to form distorted OLi2NiB trigonal pyramids that share  a cornercorner with one O(9)Li2NiB tetrahedra, corners with two equivalent O(26)LiNi2B tetrahedra, corners with two equivalent O(27)LiNi2B tetrahedra,  a cornercorner with one O(12)Li2NiB trigonal pyramid, and corners with two equivalent O(25)Li2NiB trigonal pyramids. In the twenty-sixth O site, O(26) is bonded to one Li(9), two equivalent Ni(8), and one B(9) atom to form distorted OLiNi2B tetrahedra that share  a cornercorner with one O(27)LiNi2B tetrahedra, corners with two equivalent O(2)Li2NiB tetrahedra, corners with two equivalent O(26)LiNi2B tetrahedra,  a cornercorner with one O(5)LiNi2B trigonal pyramid, and corners with two equivalent O(25)Li2NiB trigonal pyramids. In the twenty-seventh O site, O(27) is bonded to one Li(4), two equivalent Ni(9), and one B(9) atom to form distorted OLiNi2B tetrahedra that share  a cornercorner with one O(26)LiNi2B tetrahedra, corners with two equivalent O(27)LiNi2B tetrahedra,  a cornercorner with one O(5)LiNi2B trigonal pyramid, corners with two equivalent O(10)Li2NiB trigonal pyramids, and corners with two equivalent O(25)Li2NiB trigonal pyramids. is represented by the CIF card [CIF]
data_LiNiBO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.125
_cell_length_b   14.083
_cell_length_c   14.086
_cell_angle_alpha   60.071
_cell_angle_beta   89.500
_cell_angle_gamma   89.302
_symmetry_Int_Tables_number   1
_cell_volume   537.258
_cell_formula_units_Z   9
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  0.494  0.098  0.126  1.0
  Li  Li1  1  0.513  0.108  0.436  1.0
  Li  Li2  1  0.447  0.456  0.108  1.0
  Li  Li3  1  0.480  0.128  0.772  1.0
  Li  Li4  1  0.546  0.436  0.456  1.0
  Li  Li5  1  0.494  0.441  0.754  1.0
  Li  Li6  1  0.521  0.774  0.098  1.0
  Li  Li7  1  0.524  0.805  0.442  1.0
  Li  Li8  1  0.489  0.753  0.806  1.0
  Ni  Ni9  1  0.940  0.250  0.202  1.0
  Ni  Ni10  1  0.999  0.200  0.548  1.0
  Ni  Ni11  1  0.004  0.213  0.904  1.0
  Ni  Ni12  1  0.049  0.548  0.250  1.0
  Ni  Ni13  1  0.046  0.581  0.537  1.0
  Ni  Ni14  1  0.952  0.536  0.883  1.0
  Ni  Ni15  1  0.032  0.881  0.213  1.0
  Ni  Ni16  1  0.004  0.882  0.581  1.0
  Ni  Ni17  1  0.968  0.905  0.882  1.0
  B  B18  1  0.988  0.005  0.336  1.0
  B  B19  1  0.001  0.333  0.333  1.0
  B  B20  1  0.998  0.336  0.659  1.0
  B  B21  1  0.005  0.659  0.005  1.0
  B  B22  1  0.465  0.331  0.992  1.0
  B  B23  1  0.546  0.676  0.332  1.0
  B  B24  1  0.012  0.666  0.668  1.0
  B  B25  1  0.994  1.000  0.000  1.0
  B  B26  1  0.485  0.992  0.676  1.0
  O  O27  1  0.992  0.029  0.080  1.0
  O  O28  1  0.022  0.008  0.432  1.0
  O  O29  1  0.895  0.099  0.237  1.0
  O  O30  1  0.438  0.316  0.097  1.0
  O  O31  1  0.501  0.095  0.587  1.0
  O  O32  1  0.004  0.221  0.397  1.0
  O  O33  1  0.937  0.382  0.222  1.0
  O  O34  1  0.955  0.079  0.891  1.0
  O  O35  1  0.963  0.559  0.009  1.0
  O  O36  1  0.922  0.236  0.663  1.0
  O  O37  1  0.062  0.397  0.381  1.0
  O  O38  1  0.110  0.662  0.100  1.0
  O  O39  1  0.032  0.337  0.756  1.0
  O  O40  1  0.036  0.432  0.559  1.0
  O  O41  1  0.503  0.241  0.977  1.0
  O  O42  1  0.548  0.586  0.317  1.0
  O  O43  1  0.549  0.661  0.437  1.0
  O  O44  1  0.455  0.436  0.903  1.0
  O  O45  1  0.036  0.890  0.029  1.0
  O  O46  1  0.538  0.780  0.242  1.0
  O  O47  1  0.946  0.561  0.684  1.0
  O  O48  1  0.045  0.682  0.756  1.0
  O  O49  1  0.045  0.754  0.562  1.0
  O  O50  1  0.040  0.905  0.338  1.0
  O  O51  1  0.947  0.756  0.907  1.0
  O  O52  1  0.494  0.901  0.662  1.0
  O  O53  1  0.465  0.977  0.781  1.0
[/CIF]
.