The material structure described by LiNiO2 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Ni(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. In the second Li site, Li(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-13°. 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 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 Li(3)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(3) and four equivalent O(2) 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(3)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-13°. 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 six equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(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 two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. In the third Ni site, Ni(3) is bonded to two equivalent O(1) and four equivalent O(2) 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(1)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(3), one Ni(3), and two equivalent Ni(2) atoms to form a mixture of corner and edge-sharing OLi3Ni3 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 Li(3), one Ni(1), one Ni(2), and one Ni(3) atom to form a mixture of corner and edge-sharing OLi3Ni3 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(3), one Ni(1), and two equivalent Ni(2) atoms to form a mixture of corner and edge-sharing OLi3Ni3 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_LiNiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.702
_cell_length_b   5.702
_cell_length_c   5.787
_cell_angle_alpha   59.775
_cell_angle_beta   59.775
_cell_angle_gamma   60.388
_symmetry_Int_Tables_number   1
_cell_volume   132.982
_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  0.500  0.500  0.000  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Li  Li2  1  0.500  0.000  0.000  1.0
  Li  Li3  1  0.000  0.500  0.000  1.0
  Ni  Ni4  1  0.000  0.000  0.000  1.0
  Ni  Ni5  1  0.500  0.000  0.500  1.0
  Ni  Ni6  1  0.000  0.500  0.500  1.0
  Ni  Ni7  1  0.000  0.000  0.500  1.0
  O  O8  1  0.764  0.764  0.746  1.0
  O  O9  1  0.781  0.243  0.722  1.0
  O  O10  1  0.750  0.750  0.288  1.0
  O  O11  1  0.757  0.219  0.278  1.0
  O  O12  1  0.243  0.781  0.722  1.0
  O  O13  1  0.250  0.250  0.712  1.0
  O  O14  1  0.219  0.757  0.278  1.0
  O  O15  1  0.236  0.236  0.254  1.0
[/CIF]
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The material structure described by LiNiO2 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Ni(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. In the second Li site, Li(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-13°. 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 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 Li(3)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(3) and four equivalent O(2) 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(3)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-13°. 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 six equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(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 two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. In the third Ni site, Ni(3) is bonded to two equivalent O(1) and four equivalent O(2) 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(1)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(3), one Ni(3), and two equivalent Ni(2) atoms to form a mixture of corner and edge-sharing OLi3Ni3 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 Li(3), one Ni(1), one Ni(2), and one Ni(3) atom to form a mixture of corner and edge-sharing OLi3Ni3 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(3), one Ni(1), and two equivalent Ni(2) atoms to form a mixture of corner and edge-sharing OLi3Ni3 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_LiNiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.702
_cell_length_b   5.702
_cell_length_c   5.787
_cell_angle_alpha   59.775
_cell_angle_beta   59.775
_cell_angle_gamma   60.388
_symmetry_Int_Tables_number   1
_cell_volume   132.982
_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  0.500  0.500  0.000  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Li  Li2  1  0.500  0.000  0.000  1.0
  Li  Li3  1  0.000  0.500  0.000  1.0
  Ni  Ni4  1  0.000  0.000  0.000  1.0
  Ni  Ni5  1  0.500  0.000  0.500  1.0
  Ni  Ni6  1  0.000  0.500  0.500  1.0
  Ni  Ni7  1  0.000  0.000  0.500  1.0
  O  O8  1  0.764  0.764  0.746  1.0
  O  O9  1  0.781  0.243  0.722  1.0
  O  O10  1  0.750  0.750  0.288  1.0
  O  O11  1  0.757  0.219  0.278  1.0
  O  O12  1  0.243  0.781  0.722  1.0
  O  O13  1  0.250  0.250  0.712  1.0
  O  O14  1  0.219  0.757  0.278  1.0
  O  O15  1  0.236  0.236  0.254  1.0
[/CIF]
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