The material described by LiNiBO3 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent Ni(1)O5 square pyramids, corners with two equivalent Li(1)O4 trigonal pyramids, and edges with two equivalent Ni(1)O5 square pyramids. Ni(1) is bonded to one O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted NiO5 square pyramids that share corners with two equivalent Li(1)O4 trigonal pyramids, edges with two equivalent Ni(1)O5 square pyramids, and edges with two equivalent Li(1)O4 trigonal pyramids. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Ni(1), and one B(1) atom to form distorted OLi2NiB tetrahedra that share corners with two equivalent O(1)Li2NiB tetrahedra, corners with five equivalent O(3)LiNi2B tetrahedra,  a cornercorner with one O(2)LiNi2B trigonal pyramid, and edges with two equivalent O(2)LiNi2B trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), two equivalent Ni(1), and one B(1) atom to form distorted OLiNi2B trigonal pyramids that share  a cornercorner with one O(1)Li2NiB tetrahedra, corners with two equivalent O(3)LiNi2B tetrahedra, corners with two equivalent O(2)LiNi2B trigonal pyramids, edges with two equivalent O(1)Li2NiB tetrahedra, and edges with two equivalent O(3)LiNi2B tetrahedra. In the third O site, O(3) is bonded to one Li(1), two equivalent Ni(1), and one B(1) atom to form distorted OLiNi2B tetrahedra that share corners with two equivalent O(3)LiNi2B tetrahedra, corners with five equivalent O(1)Li2NiB tetrahedra, corners with two equivalent O(2)LiNi2B trigonal pyramids, and edges with two equivalent O(2)LiNi2B trigonal pyramids. is represented by the CIF file [CIF]
data_LiNiBO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.100
_cell_length_b   8.966
_cell_length_c   9.419
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   91.938
_symmetry_Int_Tables_number   1
_cell_volume   261.669
_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  0.246  0.132  0.709  1.0
  Li  Li1  1  0.254  0.368  0.209  1.0
  Li  Li2  1  0.746  0.632  0.791  1.0
  Li  Li3  1  0.754  0.868  0.291  1.0
  Ni  Ni4  1  0.752  0.219  0.940  1.0
  Ni  Ni5  1  0.252  0.719  0.560  1.0
  Ni  Ni6  1  0.748  0.281  0.439  1.0
  Ni  Ni7  1  0.248  0.781  0.061  1.0
  B  B8  1  0.249  0.103  0.203  1.0
  B  B9  1  0.251  0.397  0.703  1.0
  B  B10  1  0.749  0.603  0.297  1.0
  B  B11  1  0.751  0.897  0.797  1.0
  O  O12  1  0.736  0.049  0.799  1.0
  O  O13  1  0.764  0.451  0.299  1.0
  O  O14  1  0.236  0.549  0.701  1.0
  O  O15  1  0.264  0.951  0.201  1.0
  O  O16  1  0.237  0.178  0.332  1.0
  O  O17  1  0.263  0.322  0.832  1.0
  O  O18  1  0.737  0.678  0.168  1.0
  O  O19  1  0.763  0.822  0.668  1.0
  O  O20  1  0.250  0.192  0.080  1.0
  O  O21  1  0.250  0.308  0.580  1.0
  O  O22  1  0.750  0.692  0.420  1.0
  O  O23  1  0.750  0.808  0.920  1.0
[/CIF]
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The material described by LiNiBO3 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent Ni(1)O5 square pyramids, corners with two equivalent Li(1)O4 trigonal pyramids, and edges with two equivalent Ni(1)O5 square pyramids. Ni(1) is bonded to one O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted NiO5 square pyramids that share corners with two equivalent Li(1)O4 trigonal pyramids, edges with two equivalent Ni(1)O5 square pyramids, and edges with two equivalent Li(1)O4 trigonal pyramids. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Ni(1), and one B(1) atom to form distorted OLi2NiB tetrahedra that share corners with two equivalent O(1)Li2NiB tetrahedra, corners with five equivalent O(3)LiNi2B tetrahedra,  a cornercorner with one O(2)LiNi2B trigonal pyramid, and edges with two equivalent O(2)LiNi2B trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), two equivalent Ni(1), and one B(1) atom to form distorted OLiNi2B trigonal pyramids that share  a cornercorner with one O(1)Li2NiB tetrahedra, corners with two equivalent O(3)LiNi2B tetrahedra, corners with two equivalent O(2)LiNi2B trigonal pyramids, edges with two equivalent O(1)Li2NiB tetrahedra, and edges with two equivalent O(3)LiNi2B tetrahedra. In the third O site, O(3) is bonded to one Li(1), two equivalent Ni(1), and one B(1) atom to form distorted OLiNi2B tetrahedra that share corners with two equivalent O(3)LiNi2B tetrahedra, corners with five equivalent O(1)Li2NiB tetrahedra, corners with two equivalent O(2)LiNi2B trigonal pyramids, and edges with two equivalent O(2)LiNi2B trigonal pyramids. is represented by the CIF file [CIF]
data_LiNiBO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.100
_cell_length_b   8.966
_cell_length_c   9.419
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   91.938
_symmetry_Int_Tables_number   1
_cell_volume   261.669
_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  0.246  0.132  0.709  1.0
  Li  Li1  1  0.254  0.368  0.209  1.0
  Li  Li2  1  0.746  0.632  0.791  1.0
  Li  Li3  1  0.754  0.868  0.291  1.0
  Ni  Ni4  1  0.752  0.219  0.940  1.0
  Ni  Ni5  1  0.252  0.719  0.560  1.0
  Ni  Ni6  1  0.748  0.281  0.439  1.0
  Ni  Ni7  1  0.248  0.781  0.061  1.0
  B  B8  1  0.249  0.103  0.203  1.0
  B  B9  1  0.251  0.397  0.703  1.0
  B  B10  1  0.749  0.603  0.297  1.0
  B  B11  1  0.751  0.897  0.797  1.0
  O  O12  1  0.736  0.049  0.799  1.0
  O  O13  1  0.764  0.451  0.299  1.0
  O  O14  1  0.236  0.549  0.701  1.0
  O  O15  1  0.264  0.951  0.201  1.0
  O  O16  1  0.237  0.178  0.332  1.0
  O  O17  1  0.263  0.322  0.832  1.0
  O  O18  1  0.737  0.678  0.168  1.0
  O  O19  1  0.763  0.822  0.668  1.0
  O  O20  1  0.250  0.192  0.080  1.0
  O  O21  1  0.250  0.308  0.580  1.0
  O  O22  1  0.750  0.692  0.420  1.0
  O  O23  1  0.750  0.808  0.920  1.0
[/CIF]
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