The material described by LiNiO2 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 one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form LiO6 octahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and edges with five equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-15°. In the second Li site, Li(2) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Ni(2)O6 octahedra, and edges with five equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), two equivalent O(2), and three equivalent O(3) atoms to form NiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and edges with five equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second Ni site, Ni(2) is bonded to one O(2), two equivalent O(1), and three equivalent O(4) atoms to form NiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, edges with three equivalent Ni(2)O6 octahedra, and edges with five equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-14°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), one Ni(1), and two equivalent Ni(2) atoms to form a mixture of corner and edge-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 2-15°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), one Ni(2), and two equivalent Ni(1) atoms to form a mixture of corner and edge-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), and three equivalent Ni(1) atoms to form a mixture of corner and edge-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 2-11°. In the fourth O site, O(4) is bonded to one Li(2), two equivalent Li(1), and three equivalent Ni(2) atoms to form a mixture of corner and edge-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 3-14°. is represented by the CIF file [CIF]
data_LiNiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.041
_cell_length_b   5.060
_cell_length_c   7.711
_cell_angle_alpha   103.476
_cell_angle_beta   74.807
_cell_angle_gamma   113.538
_symmetry_Int_Tables_number   1
_cell_volume   138.035
_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  0.241  0.609  0.128  1.0
  Li  Li1  1  0.253  0.131  0.626  1.0
  Li  Li2  1  0.497  0.244  0.249  1.0
  Li  Li3  1  0.510  0.766  0.747  1.0
  Ni  Ni4  1  1.000  0.501  0.501  1.0
  Ni  Ni5  1  0.750  0.874  0.374  1.0
  Ni  Ni6  1  0.997  0.994  0.000  1.0
  Ni  Ni7  1  0.753  0.381  0.875  1.0
  O  O8  1  0.771  0.642  0.101  1.0
  O  O9  1  0.767  0.166  0.632  1.0
  O  O10  1  0.233  0.849  0.383  1.0
  O  O11  1  0.225  0.337  0.888  1.0
  O  O12  1  0.517  0.526  0.492  1.0
  O  O13  1  0.525  0.037  0.987  1.0
  O  O14  1  0.983  0.209  0.243  1.0
  O  O15  1  0.979  0.733  0.774  1.0
[/CIF]
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The material described by LiNiO2 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 one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form LiO6 octahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and edges with five equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-15°. In the second Li site, Li(2) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Ni(2)O6 octahedra, and edges with five equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), two equivalent O(2), and three equivalent O(3) atoms to form NiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and edges with five equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second Ni site, Ni(2) is bonded to one O(2), two equivalent O(1), and three equivalent O(4) atoms to form NiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, edges with three equivalent Ni(2)O6 octahedra, and edges with five equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-14°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), one Ni(1), and two equivalent Ni(2) atoms to form a mixture of corner and edge-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 2-15°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), one Ni(2), and two equivalent Ni(1) atoms to form a mixture of corner and edge-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), and three equivalent Ni(1) atoms to form a mixture of corner and edge-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 2-11°. In the fourth O site, O(4) is bonded to one Li(2), two equivalent Li(1), and three equivalent Ni(2) atoms to form a mixture of corner and edge-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 3-14°. is represented by the CIF file [CIF]
data_LiNiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.041
_cell_length_b   5.060
_cell_length_c   7.711
_cell_angle_alpha   103.476
_cell_angle_beta   74.807
_cell_angle_gamma   113.538
_symmetry_Int_Tables_number   1
_cell_volume   138.035
_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  0.241  0.609  0.128  1.0
  Li  Li1  1  0.253  0.131  0.626  1.0
  Li  Li2  1  0.497  0.244  0.249  1.0
  Li  Li3  1  0.510  0.766  0.747  1.0
  Ni  Ni4  1  1.000  0.501  0.501  1.0
  Ni  Ni5  1  0.750  0.874  0.374  1.0
  Ni  Ni6  1  0.997  0.994  0.000  1.0
  Ni  Ni7  1  0.753  0.381  0.875  1.0
  O  O8  1  0.771  0.642  0.101  1.0
  O  O9  1  0.767  0.166  0.632  1.0
  O  O10  1  0.233  0.849  0.383  1.0
  O  O11  1  0.225  0.337  0.888  1.0
  O  O12  1  0.517  0.526  0.492  1.0
  O  O13  1  0.525  0.037  0.987  1.0
  O  O14  1  0.983  0.209  0.243  1.0
  O  O15  1  0.979  0.733  0.774  1.0
[/CIF]
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