The crystal structure described by Li2NiBO4 crystallizes in the orthorhombic C222_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent B(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, corners with four equivalent Ni(1)O4 tetrahedra, and  an edgeedge with one B(1)O4 tetrahedra. In the second Li site, Li(2) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with two equivalent Ni(1)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent B(1)O4 tetrahedra, and  an edgeedge with one Ni(1)O4 tetrahedra. Ni(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form NiO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent B(1)O4 tetrahedra, and  an edgeedge with one Li(2)O4 tetrahedra. B(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form BO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, corners with four equivalent Ni(1)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Ni(1), and one B(1) atom. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Ni(1), and one B(1) atom to form a mixture of corner and edge-sharing OLi2NiB trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2NiBO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.965
_cell_length_b   4.965
_cell_length_c   6.158
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   91.922
_symmetry_Int_Tables_number   1
_cell_volume   151.692
_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  0.685  0.685  1.000  1.0
  B  B1  1  0.315  0.315  0.500  1.0
  Li  Li2  1  0.679  0.679  0.500  1.0
  Li  Li3  1  0.321  0.321  0.000  1.0
  Li  Li4  1  0.192  0.808  0.750  1.0
  Li  Li5  1  0.808  0.192  0.250  1.0
  Ni  Ni6  1  0.189  0.811  0.250  1.0
  Ni  Ni7  1  0.811  0.189  0.750  1.0
  O  O8  1  0.811  0.794  0.201  1.0
  O  O9  1  0.794  0.811  0.799  1.0
  O  O10  1  0.189  0.206  0.701  1.0
  O  O11  1  0.206  0.189  0.299  1.0
  O  O12  1  0.385  0.721  0.010  1.0
  O  O13  1  0.721  0.385  0.990  1.0
  O  O14  1  0.279  0.615  0.490  1.0
  O  O15  1  0.615  0.279  0.510  1.0
[/CIF]
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The crystal structure described by Li2NiBO4 crystallizes in the orthorhombic C222_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent B(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, corners with four equivalent Ni(1)O4 tetrahedra, and  an edgeedge with one B(1)O4 tetrahedra. In the second Li site, Li(2) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with two equivalent Ni(1)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent B(1)O4 tetrahedra, and  an edgeedge with one Ni(1)O4 tetrahedra. Ni(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form NiO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent B(1)O4 tetrahedra, and  an edgeedge with one Li(2)O4 tetrahedra. B(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form BO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, corners with four equivalent Ni(1)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Ni(1), and one B(1) atom. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Ni(1), and one B(1) atom to form a mixture of corner and edge-sharing OLi2NiB trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2NiBO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.965
_cell_length_b   4.965
_cell_length_c   6.158
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   91.922
_symmetry_Int_Tables_number   1
_cell_volume   151.692
_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  0.685  0.685  1.000  1.0
  B  B1  1  0.315  0.315  0.500  1.0
  Li  Li2  1  0.679  0.679  0.500  1.0
  Li  Li3  1  0.321  0.321  0.000  1.0
  Li  Li4  1  0.192  0.808  0.750  1.0
  Li  Li5  1  0.808  0.192  0.250  1.0
  Ni  Ni6  1  0.189  0.811  0.250  1.0
  Ni  Ni7  1  0.811  0.189  0.750  1.0
  O  O8  1  0.811  0.794  0.201  1.0
  O  O9  1  0.794  0.811  0.799  1.0
  O  O10  1  0.189  0.206  0.701  1.0
  O  O11  1  0.206  0.189  0.299  1.0
  O  O12  1  0.385  0.721  0.010  1.0
  O  O13  1  0.721  0.385  0.990  1.0
  O  O14  1  0.279  0.615  0.490  1.0
  O  O15  1  0.615  0.279  0.510  1.0
[/CIF]
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