The material structure described by Li3Ni(BO3)2 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(5), one O(6), and two equivalent O(3) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Ni(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Ni(1)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra, and  an edgeedge with one Li(3)O4 tetrahedra. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra, corners with three equivalent Ni(1)O4 tetrahedra, and  an edgeedge with one Li(2)O4 tetrahedra. Ni(1) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form NiO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, and corners with three equivalent Li(3)O4 tetrahedra. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(4), and one O(5) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), one Ni(1), and one B(1) atom to form OLi2NiB tetrahedra that share corners with four equivalent O(4)Li2NiB tetrahedra and  a cornercorner with one O(3)Li3B trigonal pyramid. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(3), one Ni(1), and one B(2) atom. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), and one B(2) atom to form distorted OLi3B trigonal pyramids that share  a cornercorner with one O(1)Li2NiB tetrahedra,  a cornercorner with one O(4)Li2NiB tetrahedra, and  an edgeedge with one O(3)Li3B trigonal pyramid. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Ni(1), and one B(1) atom to form distorted OLi2NiB tetrahedra that share corners with four equivalent O(1)Li2NiB tetrahedra and  a cornercorner with one O(3)Li3B trigonal pyramid. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one B(1) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(1), one Ni(1), and one B(2) atom. is represented by the CIF card [CIF]
data_Li3Ni(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.984
_cell_length_b   6.309
_cell_length_c   8.052
_cell_angle_alpha   74.458
_cell_angle_beta   89.407
_cell_angle_gamma   89.709
_symmetry_Int_Tables_number   1
_cell_volume   243.938
_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
  Li  Li0  1  0.176  0.893  0.927  1.0
  Li  Li1  1  0.327  0.025  0.258  1.0
  Li  Li2  1  0.330  0.740  0.610  1.0
  Li  Li3  1  0.670  0.260  0.390  1.0
  Li  Li4  1  0.673  0.975  0.742  1.0
  Li  Li5  1  0.824  0.107  0.073  1.0
  Ni  Ni6  1  0.152  0.552  0.276  1.0
  Ni  Ni7  1  0.848  0.448  0.724  1.0
  B  B8  1  0.160  0.172  0.573  1.0
  B  B9  1  0.333  0.325  0.910  1.0
  B  B10  1  0.667  0.675  0.090  1.0
  B  B11  1  0.840  0.828  0.427  1.0
  O  O12  1  0.109  0.769  0.398  1.0
  O  O13  1  0.199  0.489  0.786  1.0
  O  O14  1  0.206  0.163  0.029  1.0
  O  O15  1  0.280  0.282  0.414  1.0
  O  O16  1  0.291  0.008  0.685  1.0
  O  O17  1  0.384  0.670  0.096  1.0
  O  O18  1  0.616  0.330  0.904  1.0
  O  O19  1  0.709  0.992  0.315  1.0
  O  O20  1  0.720  0.718  0.586  1.0
  O  O21  1  0.794  0.837  0.971  1.0
  O  O22  1  0.801  0.511  0.214  1.0
  O  O23  1  0.891  0.231  0.602  1.0
[/CIF]
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The material structure described by Li3Ni(BO3)2 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(5), one O(6), and two equivalent O(3) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Ni(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Ni(1)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra, and  an edgeedge with one Li(3)O4 tetrahedra. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra, corners with three equivalent Ni(1)O4 tetrahedra, and  an edgeedge with one Li(2)O4 tetrahedra. Ni(1) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form NiO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, and corners with three equivalent Li(3)O4 tetrahedra. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(4), and one O(5) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), one Ni(1), and one B(1) atom to form OLi2NiB tetrahedra that share corners with four equivalent O(4)Li2NiB tetrahedra and  a cornercorner with one O(3)Li3B trigonal pyramid. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(3), one Ni(1), and one B(2) atom. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), and one B(2) atom to form distorted OLi3B trigonal pyramids that share  a cornercorner with one O(1)Li2NiB tetrahedra,  a cornercorner with one O(4)Li2NiB tetrahedra, and  an edgeedge with one O(3)Li3B trigonal pyramid. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Ni(1), and one B(1) atom to form distorted OLi2NiB tetrahedra that share corners with four equivalent O(1)Li2NiB tetrahedra and  a cornercorner with one O(3)Li3B trigonal pyramid. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one B(1) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(1), one Ni(1), and one B(2) atom. is represented by the CIF card [CIF]
data_Li3Ni(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.984
_cell_length_b   6.309
_cell_length_c   8.052
_cell_angle_alpha   74.458
_cell_angle_beta   89.407
_cell_angle_gamma   89.709
_symmetry_Int_Tables_number   1
_cell_volume   243.938
_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
  Li  Li0  1  0.176  0.893  0.927  1.0
  Li  Li1  1  0.327  0.025  0.258  1.0
  Li  Li2  1  0.330  0.740  0.610  1.0
  Li  Li3  1  0.670  0.260  0.390  1.0
  Li  Li4  1  0.673  0.975  0.742  1.0
  Li  Li5  1  0.824  0.107  0.073  1.0
  Ni  Ni6  1  0.152  0.552  0.276  1.0
  Ni  Ni7  1  0.848  0.448  0.724  1.0
  B  B8  1  0.160  0.172  0.573  1.0
  B  B9  1  0.333  0.325  0.910  1.0
  B  B10  1  0.667  0.675  0.090  1.0
  B  B11  1  0.840  0.828  0.427  1.0
  O  O12  1  0.109  0.769  0.398  1.0
  O  O13  1  0.199  0.489  0.786  1.0
  O  O14  1  0.206  0.163  0.029  1.0
  O  O15  1  0.280  0.282  0.414  1.0
  O  O16  1  0.291  0.008  0.685  1.0
  O  O17  1  0.384  0.670  0.096  1.0
  O  O18  1  0.616  0.330  0.904  1.0
  O  O19  1  0.709  0.992  0.315  1.0
  O  O20  1  0.720  0.718  0.586  1.0
  O  O21  1  0.794  0.837  0.971  1.0
  O  O22  1  0.801  0.511  0.214  1.0
  O  O23  1  0.891  0.231  0.602  1.0
[/CIF]
.