The crystal structure described by Li4Ni(BO3)2 crystallizes in the monoclinic P2_1 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2); one O(5); one O(6); and two O(3,3) atoms to form distorted LiO5 trigonal bipyramids that share corners with two Li(4,4)O4 tetrahedra; corners with two equivalent Li(1)O5 trigonal bipyramids; edges with two Ni(1,1)O6 octahedra; and  an edgeedge with one Li(2)O5 trigonal bipyramid. In the second Li site, Li(1) is bonded to one O(2); one O(5); one O(6); and two O(3,3) atoms to form distorted LiO5 trigonal bipyramids that share corners with two Li(4,4)O4 tetrahedra; corners with two equivalent Li(1)O5 trigonal bipyramids; edges with two Ni(1,1)O6 octahedra; and  an edgeedge with one Li(2)O5 trigonal bipyramid. In the third Li site, Li(2) is bonded to one O(1); one O(5); one O(6); and two O(4,4) atoms to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Li(4)O4 tetrahedra; corners with two equivalent Li(2)O5 trigonal bipyramids; edges with two Ni(1,1)O6 octahedra; edges with two Li(4,4)O4 tetrahedra; and  an edgeedge with one Li(1)O5 trigonal bipyramid. In the fourth Li site, Li(2) is bonded to one O(1); one O(5); one O(6); and two O(4,4) atoms to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Li(4)O4 tetrahedra; corners with two equivalent Li(2)O5 trigonal bipyramids; edges with two Ni(1,1)O6 octahedra; edges with two Li(4,4)O4 tetrahedra; and  an edgeedge with one Li(1)O5 trigonal bipyramid. In the fifth Li site, Li(3) is bonded in a 4-coordinate geometry to one O(2); one O(3); and two O(5,5) atoms. In the sixth Li site, Li(3) is bonded in a 4-coordinate geometry to one O(2); one O(3); and two O(5,5) atoms. In the seventh Li site, Li(4) is bonded to one O(1); one O(4); and two O(6,6) atoms to form distorted LiO4 tetrahedra that share corners with three Ni(1,1)O6 octahedra; corners with two equivalent Li(4)O4 tetrahedra;  a cornercorner with one Li(2)O5 trigonal bipyramid; corners with two Li(1,1)O5 trigonal bipyramids; and edges with two Li(2,2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 22-77°. In the eighth Li site, Li(4) is bonded to one O(1); one O(4); and two O(6,6) atoms to form distorted LiO4 tetrahedra that share corners with three Ni(1,1)O6 octahedra; corners with two equivalent Li(4)O4 tetrahedra;  a cornercorner with one Li(2)O5 trigonal bipyramid; corners with two Li(1,1)O5 trigonal bipyramids; and edges with two Li(2,2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 22-77°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(3); one O(4); two O(1,1); and two O(2,2) atoms to form NiO6 octahedra that share corners with three Li(4,4)O4 tetrahedra; edges with two equivalent Ni(1)O6 octahedra; edges with two Li(1,1)O5 trigonal bipyramids; and edges with two Li(2,2)O5 trigonal bipyramids. In the second Ni site, Ni(1) is bonded to one O(3); one O(4); two O(1,1); and two O(2,2) atoms to form NiO6 octahedra that share corners with three Li(4,4)O4 tetrahedra; edges with two equivalent Ni(1)O6 octahedra; edges with two Li(1,1)O5 trigonal bipyramids; and edges with two Li(2,2)O5 trigonal bipyramids. There are four 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(1) is bonded in a trigonal planar geometry to one O(1), one O(4), and one O(5) atom. In the third B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(6) atom. In the fourth 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 twelve inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(2); one Li(4); two Ni(1,1); and one B(1) atom. In the second O site, O(1) is bonded in a 5-coordinate geometry to one Li(2); one Li(4); two Ni(1,1); and one B(1) atom. In the third O site, O(2) is bonded in a 5-coordinate geometry to one Li(1); one Li(3); two Ni(1,1); and one B(2) atom. In the fourth O site, O(2) is bonded in a 5-coordinate geometry to one Li(1); one Li(3); two Ni(1,1); and one B(2) atom. In the fifth O site, O(3) is bonded in a 5-coordinate geometry to one Li(3); two Li(1,1); one Ni(1); and one B(2) atom. In the sixth O site, O(3) is bonded in a 5-coordinate geometry to one Li(3); two Li(1,1); one Ni(1); and one B(2) atom. In the seventh O site, O(4) is bonded in a 5-coordinate geometry to one Li(4); two Li(2,2); one Ni(1); and one B(1) atom. In the eighth O site, O(4) is bonded in a 5-coordinate geometry to one Li(4); two Li(2,2); one Ni(1); and one B(1) atom. In the ninth O site, O(5) is bonded to one Li(1); one Li(2); two Li(3,3); and one B(1) atom to form a mixture of distorted edge and corner-sharing OLi4B trigonal bipyramids. In the tenth O site, O(5) is bonded to one Li(1); one Li(2); two Li(3,3); and one B(1) atom to form a mixture of distorted edge and corner-sharing OLi4B trigonal bipyramids. In the eleventh O site, O(6) is bonded to one Li(1); one Li(2); two Li(4,4); and one B(2) atom to form a mixture of distorted edge and corner-sharing OLi4B trigonal bipyramids. In the twelfth O site, O(6) is bonded to one Li(1); one Li(2); two Li(4,4); and one B(2) atom to form a mixture of distorted edge and corner-sharing OLi4B trigonal bipyramids. is represented by the CIF file [CIF]
data_Li4Ni(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.250
_cell_length_b   7.879
_cell_length_c   9.364
_cell_angle_alpha   89.999
_cell_angle_beta   90.000
_cell_angle_gamma   90.001
_symmetry_Int_Tables_number   1
_cell_volume   239.768
_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  0.500  0.236  0.804  1.0
  B  B1  1  0.000  0.736  0.696  1.0
  B  B2  1  0.000  0.264  0.304  1.0
  B  B3  1  0.500  0.764  0.196  1.0
  Li  Li4  1  0.500  0.832  0.941  1.0
  Li  Li5  1  0.000  0.332  0.559  1.0
  Li  Li6  1  1.000  0.668  0.441  1.0
  Li  Li7  1  0.500  0.168  0.059  1.0
  Li  Li8  1  1.000  0.999  0.790  1.0
  Li  Li9  1  0.500  0.499  0.709  1.0
  Li  Li10  1  0.500  0.501  0.290  1.0
  Li  Li11  1  0.000  0.001  0.209  1.0
  Ni  Ni12  1  1.000  0.500  0.000  1.0
  Ni  Ni13  1  0.500  1.000  0.500  1.0
  O  O14  1  0.500  0.386  0.891  1.0
  O  O15  1  0.000  0.885  0.609  1.0
  O  O16  1  0.000  0.114  0.391  1.0
  O  O17  1  0.500  0.615  0.109  1.0
  O  O18  1  0.000  0.751  0.843  1.0
  O  O19  1  0.500  0.251  0.657  1.0
  O  O20  1  0.500  0.749  0.343  1.0
  O  O21  1  1.000  0.249  0.157  1.0
  O  O22  1  0.500  0.081  0.868  1.0
  O  O23  1  1.000  0.581  0.632  1.0
  O  O24  1  0.000  0.419  0.368  1.0
  O  O25  1  0.500  0.919  0.132  1.0
[/CIF]
.
The crystal structure described by Li4Ni(BO3)2 crystallizes in the monoclinic P2_1 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2); one O(5); one O(6); and two O(3,3) atoms to form distorted LiO5 trigonal bipyramids that share corners with two Li(4,4)O4 tetrahedra; corners with two equivalent Li(1)O5 trigonal bipyramids; edges with two Ni(1,1)O6 octahedra; and  an edgeedge with one Li(2)O5 trigonal bipyramid. In the second Li site, Li(1) is bonded to one O(2); one O(5); one O(6); and two O(3,3) atoms to form distorted LiO5 trigonal bipyramids that share corners with two Li(4,4)O4 tetrahedra; corners with two equivalent Li(1)O5 trigonal bipyramids; edges with two Ni(1,1)O6 octahedra; and  an edgeedge with one Li(2)O5 trigonal bipyramid. In the third Li site, Li(2) is bonded to one O(1); one O(5); one O(6); and two O(4,4) atoms to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Li(4)O4 tetrahedra; corners with two equivalent Li(2)O5 trigonal bipyramids; edges with two Ni(1,1)O6 octahedra; edges with two Li(4,4)O4 tetrahedra; and  an edgeedge with one Li(1)O5 trigonal bipyramid. In the fourth Li site, Li(2) is bonded to one O(1); one O(5); one O(6); and two O(4,4) atoms to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Li(4)O4 tetrahedra; corners with two equivalent Li(2)O5 trigonal bipyramids; edges with two Ni(1,1)O6 octahedra; edges with two Li(4,4)O4 tetrahedra; and  an edgeedge with one Li(1)O5 trigonal bipyramid. In the fifth Li site, Li(3) is bonded in a 4-coordinate geometry to one O(2); one O(3); and two O(5,5) atoms. In the sixth Li site, Li(3) is bonded in a 4-coordinate geometry to one O(2); one O(3); and two O(5,5) atoms. In the seventh Li site, Li(4) is bonded to one O(1); one O(4); and two O(6,6) atoms to form distorted LiO4 tetrahedra that share corners with three Ni(1,1)O6 octahedra; corners with two equivalent Li(4)O4 tetrahedra;  a cornercorner with one Li(2)O5 trigonal bipyramid; corners with two Li(1,1)O5 trigonal bipyramids; and edges with two Li(2,2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 22-77°. In the eighth Li site, Li(4) is bonded to one O(1); one O(4); and two O(6,6) atoms to form distorted LiO4 tetrahedra that share corners with three Ni(1,1)O6 octahedra; corners with two equivalent Li(4)O4 tetrahedra;  a cornercorner with one Li(2)O5 trigonal bipyramid; corners with two Li(1,1)O5 trigonal bipyramids; and edges with two Li(2,2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 22-77°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(3); one O(4); two O(1,1); and two O(2,2) atoms to form NiO6 octahedra that share corners with three Li(4,4)O4 tetrahedra; edges with two equivalent Ni(1)O6 octahedra; edges with two Li(1,1)O5 trigonal bipyramids; and edges with two Li(2,2)O5 trigonal bipyramids. In the second Ni site, Ni(1) is bonded to one O(3); one O(4); two O(1,1); and two O(2,2) atoms to form NiO6 octahedra that share corners with three Li(4,4)O4 tetrahedra; edges with two equivalent Ni(1)O6 octahedra; edges with two Li(1,1)O5 trigonal bipyramids; and edges with two Li(2,2)O5 trigonal bipyramids. There are four 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(1) is bonded in a trigonal planar geometry to one O(1), one O(4), and one O(5) atom. In the third B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(6) atom. In the fourth 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 twelve inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(2); one Li(4); two Ni(1,1); and one B(1) atom. In the second O site, O(1) is bonded in a 5-coordinate geometry to one Li(2); one Li(4); two Ni(1,1); and one B(1) atom. In the third O site, O(2) is bonded in a 5-coordinate geometry to one Li(1); one Li(3); two Ni(1,1); and one B(2) atom. In the fourth O site, O(2) is bonded in a 5-coordinate geometry to one Li(1); one Li(3); two Ni(1,1); and one B(2) atom. In the fifth O site, O(3) is bonded in a 5-coordinate geometry to one Li(3); two Li(1,1); one Ni(1); and one B(2) atom. In the sixth O site, O(3) is bonded in a 5-coordinate geometry to one Li(3); two Li(1,1); one Ni(1); and one B(2) atom. In the seventh O site, O(4) is bonded in a 5-coordinate geometry to one Li(4); two Li(2,2); one Ni(1); and one B(1) atom. In the eighth O site, O(4) is bonded in a 5-coordinate geometry to one Li(4); two Li(2,2); one Ni(1); and one B(1) atom. In the ninth O site, O(5) is bonded to one Li(1); one Li(2); two Li(3,3); and one B(1) atom to form a mixture of distorted edge and corner-sharing OLi4B trigonal bipyramids. In the tenth O site, O(5) is bonded to one Li(1); one Li(2); two Li(3,3); and one B(1) atom to form a mixture of distorted edge and corner-sharing OLi4B trigonal bipyramids. In the eleventh O site, O(6) is bonded to one Li(1); one Li(2); two Li(4,4); and one B(2) atom to form a mixture of distorted edge and corner-sharing OLi4B trigonal bipyramids. In the twelfth O site, O(6) is bonded to one Li(1); one Li(2); two Li(4,4); and one B(2) atom to form a mixture of distorted edge and corner-sharing OLi4B trigonal bipyramids. is represented by the CIF file [CIF]
data_Li4Ni(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.250
_cell_length_b   7.879
_cell_length_c   9.364
_cell_angle_alpha   89.999
_cell_angle_beta   90.000
_cell_angle_gamma   90.001
_symmetry_Int_Tables_number   1
_cell_volume   239.768
_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  0.500  0.236  0.804  1.0
  B  B1  1  0.000  0.736  0.696  1.0
  B  B2  1  0.000  0.264  0.304  1.0
  B  B3  1  0.500  0.764  0.196  1.0
  Li  Li4  1  0.500  0.832  0.941  1.0
  Li  Li5  1  0.000  0.332  0.559  1.0
  Li  Li6  1  1.000  0.668  0.441  1.0
  Li  Li7  1  0.500  0.168  0.059  1.0
  Li  Li8  1  1.000  0.999  0.790  1.0
  Li  Li9  1  0.500  0.499  0.709  1.0
  Li  Li10  1  0.500  0.501  0.290  1.0
  Li  Li11  1  0.000  0.001  0.209  1.0
  Ni  Ni12  1  1.000  0.500  0.000  1.0
  Ni  Ni13  1  0.500  1.000  0.500  1.0
  O  O14  1  0.500  0.386  0.891  1.0
  O  O15  1  0.000  0.885  0.609  1.0
  O  O16  1  0.000  0.114  0.391  1.0
  O  O17  1  0.500  0.615  0.109  1.0
  O  O18  1  0.000  0.751  0.843  1.0
  O  O19  1  0.500  0.251  0.657  1.0
  O  O20  1  0.500  0.749  0.343  1.0
  O  O21  1  1.000  0.249  0.157  1.0
  O  O22  1  0.500  0.081  0.868  1.0
  O  O23  1  1.000  0.581  0.632  1.0
  O  O24  1  0.000  0.419  0.368  1.0
  O  O25  1  0.500  0.919  0.132  1.0
[/CIF]
.