The structure described by LiNi3O4 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(4)O6 octahedra, edges with four equivalent Ni(2)O6 octahedra, and edges with four equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Ni(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Ni(2)O6 octahedra, and edges with four equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(4)O6 octahedra, edges with four equivalent Ni(2)O6 octahedra, and edges with four equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second Ni site, Ni(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with six equivalent Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(4)O6 octahedra, and edges with four equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the third Ni site, Ni(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with six equivalent Ni(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(4)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the fourth Ni site, Ni(4) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Ni(2)O6 octahedra, and edges with four equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Ni(1), one Ni(4), and two equivalent Ni(3) atoms to form OLi2Ni4 octahedra that share corners with six equivalent O(1)Li2Ni4 octahedra, edges with four equivalent O(2)Li2Ni4 octahedra, edges with four equivalent O(3)LiNi5 octahedra, and edges with four equivalent O(4)LiNi5 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Ni(1), one Ni(4), and two equivalent Ni(2) atoms to form OLi2Ni4 octahedra that share corners with six equivalent O(2)Li2Ni4 octahedra, edges with four equivalent O(1)Li2Ni4 octahedra, edges with four equivalent O(3)LiNi5 octahedra, and edges with four equivalent O(4)LiNi5 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to one Li(2), one Ni(4), two equivalent Ni(2), and two equivalent Ni(3) atoms to form OLiNi5 octahedra that share corners with six equivalent O(3)LiNi5 octahedra, edges with four equivalent O(1)Li2Ni4 octahedra, edges with four equivalent O(2)Li2Ni4 octahedra, and edges with four equivalent O(4)LiNi5 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to one Li(1), one Ni(1), two equivalent Ni(2), and two equivalent Ni(3) atoms to form OLiNi5 octahedra that share corners with six equivalent O(4)LiNi5 octahedra, edges with four equivalent O(1)Li2Ni4 octahedra, edges with four equivalent O(2)Li2Ni4 octahedra, and edges with four equivalent O(3)LiNi5 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_LiNi3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.873
_cell_length_b   5.914
_cell_length_c   5.912
_cell_angle_alpha   120.275
_cell_angle_beta   90.509
_cell_angle_gamma   59.937
_symmetry_Int_Tables_number   1
_cell_volume   145.077
_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  0.500  0.500  0.500  1.0
  Li  Li1  1  1.000  0.500  0.500  1.0
  Ni  Ni2  1  0.000  0.500  1.000  1.0
  Ni  Ni3  1  0.500  1.000  0.000  1.0
  Ni  Ni4  1  0.500  0.000  0.500  1.0
  Ni  Ni5  1  0.500  0.500  1.000  1.0
  Ni  Ni6  1  0.000  1.000  1.000  1.0
  Ni  Ni7  1  0.000  0.000  0.500  1.0
  O  O8  1  0.275  0.500  0.763  1.0
  O  O9  1  0.752  0.501  0.779  1.0
  O  O10  1  0.724  0.500  0.237  1.0
  O  O11  1  0.248  0.499  0.221  1.0
  O  O12  1  0.753  0.994  0.747  1.0
  O  O13  1  0.231  0.038  0.769  1.0
  O  O14  1  0.247  0.006  0.253  1.0
  O  O15  1  0.769  0.962  0.231  1.0
[/CIF]
.
The structure described by LiNi3O4 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(4)O6 octahedra, edges with four equivalent Ni(2)O6 octahedra, and edges with four equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Ni(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Ni(2)O6 octahedra, and edges with four equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(4)O6 octahedra, edges with four equivalent Ni(2)O6 octahedra, and edges with four equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second Ni site, Ni(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with six equivalent Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(4)O6 octahedra, and edges with four equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the third Ni site, Ni(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with six equivalent Ni(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(4)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the fourth Ni site, Ni(4) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Ni(2)O6 octahedra, and edges with four equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Ni(1), one Ni(4), and two equivalent Ni(3) atoms to form OLi2Ni4 octahedra that share corners with six equivalent O(1)Li2Ni4 octahedra, edges with four equivalent O(2)Li2Ni4 octahedra, edges with four equivalent O(3)LiNi5 octahedra, and edges with four equivalent O(4)LiNi5 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Ni(1), one Ni(4), and two equivalent Ni(2) atoms to form OLi2Ni4 octahedra that share corners with six equivalent O(2)Li2Ni4 octahedra, edges with four equivalent O(1)Li2Ni4 octahedra, edges with four equivalent O(3)LiNi5 octahedra, and edges with four equivalent O(4)LiNi5 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to one Li(2), one Ni(4), two equivalent Ni(2), and two equivalent Ni(3) atoms to form OLiNi5 octahedra that share corners with six equivalent O(3)LiNi5 octahedra, edges with four equivalent O(1)Li2Ni4 octahedra, edges with four equivalent O(2)Li2Ni4 octahedra, and edges with four equivalent O(4)LiNi5 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to one Li(1), one Ni(1), two equivalent Ni(2), and two equivalent Ni(3) atoms to form OLiNi5 octahedra that share corners with six equivalent O(4)LiNi5 octahedra, edges with four equivalent O(1)Li2Ni4 octahedra, edges with four equivalent O(2)Li2Ni4 octahedra, and edges with four equivalent O(3)LiNi5 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_LiNi3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.873
_cell_length_b   5.914
_cell_length_c   5.912
_cell_angle_alpha   120.275
_cell_angle_beta   90.509
_cell_angle_gamma   59.937
_symmetry_Int_Tables_number   1
_cell_volume   145.077
_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  0.500  0.500  0.500  1.0
  Li  Li1  1  1.000  0.500  0.500  1.0
  Ni  Ni2  1  0.000  0.500  1.000  1.0
  Ni  Ni3  1  0.500  1.000  0.000  1.0
  Ni  Ni4  1  0.500  0.000  0.500  1.0
  Ni  Ni5  1  0.500  0.500  1.000  1.0
  Ni  Ni6  1  0.000  1.000  1.000  1.0
  Ni  Ni7  1  0.000  0.000  0.500  1.0
  O  O8  1  0.275  0.500  0.763  1.0
  O  O9  1  0.752  0.501  0.779  1.0
  O  O10  1  0.724  0.500  0.237  1.0
  O  O11  1  0.248  0.499  0.221  1.0
  O  O12  1  0.753  0.994  0.747  1.0
  O  O13  1  0.231  0.038  0.769  1.0
  O  O14  1  0.247  0.006  0.253  1.0
  O  O15  1  0.769  0.962  0.231  1.0
[/CIF]
.