The material described by Li2NiO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. There are three 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(3) atoms to form LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. 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 two equivalent Li(3)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. In the third Li site, Li(3) 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 two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, edges with three equivalent Ni(2)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are two 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(3) atoms to form NiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, edges with three equivalent Ni(2)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. In the second Ni site, Ni(2) 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 two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), two equivalent Li(1), one Ni(1), and one Ni(2) atom to form a mixture of edge and corner-sharing OLi4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second O site, O(2) is bonded to one Li(2), one Li(3), two equivalent Li(1), one Ni(1), and one Ni(2) atom to form a mixture of edge and corner-sharing OLi4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the third O site, O(3) is bonded to one Li(2), one Li(3), two equivalent Li(1), one Ni(1), and one Ni(2) atom to form a mixture of edge and corner-sharing OLi4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. is represented by the CIF card [CIF]
data_Li2NiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.834
_cell_length_b   4.834
_cell_length_c   9.444
_cell_angle_alpha   85.051
_cell_angle_beta   85.051
_cell_angle_gamma   120.033
_symmetry_Int_Tables_number   1
_cell_volume   188.159
_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  0.838  0.676  0.500  1.0
  Li  Li1  1  0.676  0.838  0.000  1.0
  Li  Li2  1  0.500  0.000  0.500  1.0
  Li  Li3  1  0.084  0.916  0.750  1.0
  Li  Li4  1  0.916  0.084  0.250  1.0
  Li  Li5  1  0.324  0.162  1.000  1.0
  Li  Li6  1  0.000  0.500  0.000  1.0
  Li  Li7  1  0.162  0.324  0.500  1.0
  Ni  Ni8  1  0.750  0.250  0.750  1.0
  Ni  Ni9  1  0.417  0.583  0.750  1.0
  Ni  Ni10  1  0.583  0.417  0.250  1.0
  Ni  Ni11  1  0.250  0.750  0.250  1.0
  O  O12  1  0.234  0.046  0.363  1.0
  O  O13  1  0.597  0.121  0.138  1.0
  O  O14  1  0.478  0.310  0.639  1.0
  O  O15  1  0.879  0.403  0.362  1.0
  O  O16  1  0.690  0.522  0.861  1.0
  O  O17  1  0.046  0.234  0.863  1.0
  O  O18  1  0.954  0.766  0.137  1.0
  O  O19  1  0.310  0.478  0.139  1.0
  O  O20  1  0.121  0.597  0.638  1.0
  O  O21  1  0.522  0.690  0.361  1.0
  O  O22  1  0.403  0.879  0.862  1.0
  O  O23  1  0.766  0.954  0.637  1.0
[/CIF]
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The material described by Li2NiO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. There are three 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(3) atoms to form LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. 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 two equivalent Li(3)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. In the third Li site, Li(3) 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 two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, edges with three equivalent Ni(2)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are two 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(3) atoms to form NiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, edges with three equivalent Ni(2)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. In the second Ni site, Ni(2) 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 two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), two equivalent Li(1), one Ni(1), and one Ni(2) atom to form a mixture of edge and corner-sharing OLi4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second O site, O(2) is bonded to one Li(2), one Li(3), two equivalent Li(1), one Ni(1), and one Ni(2) atom to form a mixture of edge and corner-sharing OLi4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the third O site, O(3) is bonded to one Li(2), one Li(3), two equivalent Li(1), one Ni(1), and one Ni(2) atom to form a mixture of edge and corner-sharing OLi4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. is represented by the CIF card [CIF]
data_Li2NiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.834
_cell_length_b   4.834
_cell_length_c   9.444
_cell_angle_alpha   85.051
_cell_angle_beta   85.051
_cell_angle_gamma   120.033
_symmetry_Int_Tables_number   1
_cell_volume   188.159
_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  0.838  0.676  0.500  1.0
  Li  Li1  1  0.676  0.838  0.000  1.0
  Li  Li2  1  0.500  0.000  0.500  1.0
  Li  Li3  1  0.084  0.916  0.750  1.0
  Li  Li4  1  0.916  0.084  0.250  1.0
  Li  Li5  1  0.324  0.162  1.000  1.0
  Li  Li6  1  0.000  0.500  0.000  1.0
  Li  Li7  1  0.162  0.324  0.500  1.0
  Ni  Ni8  1  0.750  0.250  0.750  1.0
  Ni  Ni9  1  0.417  0.583  0.750  1.0
  Ni  Ni10  1  0.583  0.417  0.250  1.0
  Ni  Ni11  1  0.250  0.750  0.250  1.0
  O  O12  1  0.234  0.046  0.363  1.0
  O  O13  1  0.597  0.121  0.138  1.0
  O  O14  1  0.478  0.310  0.639  1.0
  O  O15  1  0.879  0.403  0.362  1.0
  O  O16  1  0.690  0.522  0.861  1.0
  O  O17  1  0.046  0.234  0.863  1.0
  O  O18  1  0.954  0.766  0.137  1.0
  O  O19  1  0.310  0.478  0.139  1.0
  O  O20  1  0.121  0.597  0.638  1.0
  O  O21  1  0.522  0.690  0.361  1.0
  O  O22  1  0.403  0.879  0.862  1.0
  O  O23  1  0.766  0.954  0.637  1.0
[/CIF]
.