The structure described by LiNiO2 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 2-coordinate geometry to one Li(3), one Ni(1), one O(3), and one O(4) atom. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one Li(3), one Ni(1), one Ni(2), one Ni(3), one O(4), and one O(5) atom. In the third Li site, Li(3) is bonded in a 10-coordinate geometry to two equivalent Li(1), two equivalent Li(2), two equivalent Ni(1), two equivalent O(3), and two equivalent O(5) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 2-coordinate geometry to one Li(1), one Li(2), one Li(3), one O(1), and one O(3) atom. In the second Ni site, Ni(2) is bonded in a 6-coordinate geometry to two equivalent Li(2), two equivalent Ni(3), and two equivalent O(1) atoms. In the third Ni site, Ni(3) is bonded in a 1-coordinate geometry to one Li(2), one Ni(2), one O(2), and one O(4) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ni(1), one Ni(2), and one O(4) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ni(3), one O(2), and one O(4) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Li(3), one Ni(1), and one O(5) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Ni(3), one O(1), one O(2), and one O(5) atom. In the fifth O site, O(5) is bonded in a 1-coordinate geometry to one Li(2), one Li(3), one O(3), and one O(4) atom. is represented by the CIF card [CIF]
data_LiNiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.044
_cell_length_b   5.062
_cell_length_c   7.551
_cell_angle_alpha   107.226
_cell_angle_beta   104.004
_cell_angle_gamma   100.029
_symmetry_Int_Tables_number   1
_cell_volume   172.279
_cell_formula_units_Z   5
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  0.387  0.093  0.409  1.0
  Li  Li1  1  0.824  0.717  0.783  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Li  Li3  1  0.176  0.283  0.217  1.0
  Li  Li4  1  0.613  0.907  0.591  1.0
  Ni  Ni5  1  0.707  0.303  0.696  1.0
  Ni  Ni6  1  0.000  0.500  0.000  1.0
  Ni  Ni7  1  0.902  0.098  0.899  1.0
  Ni  Ni8  1  0.098  0.902  0.101  1.0
  Ni  Ni9  1  0.293  0.697  0.304  1.0
  O  O10  1  0.334  0.383  0.862  1.0
  O  O11  1  0.430  0.818  0.949  1.0
  O  O12  1  0.051  0.226  0.540  1.0
  O  O13  1  0.766  0.015  0.230  1.0
  O  O14  1  0.116  0.560  0.663  1.0
  O  O15  1  0.884  0.440  0.337  1.0
  O  O16  1  0.234  0.985  0.770  1.0
  O  O17  1  0.949  0.774  0.460  1.0
  O  O18  1  0.570  0.182  0.051  1.0
  O  O19  1  0.666  0.617  0.138  1.0
[/CIF]
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The structure described by LiNiO2 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 2-coordinate geometry to one Li(3), one Ni(1), one O(3), and one O(4) atom. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one Li(3), one Ni(1), one Ni(2), one Ni(3), one O(4), and one O(5) atom. In the third Li site, Li(3) is bonded in a 10-coordinate geometry to two equivalent Li(1), two equivalent Li(2), two equivalent Ni(1), two equivalent O(3), and two equivalent O(5) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 2-coordinate geometry to one Li(1), one Li(2), one Li(3), one O(1), and one O(3) atom. In the second Ni site, Ni(2) is bonded in a 6-coordinate geometry to two equivalent Li(2), two equivalent Ni(3), and two equivalent O(1) atoms. In the third Ni site, Ni(3) is bonded in a 1-coordinate geometry to one Li(2), one Ni(2), one O(2), and one O(4) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ni(1), one Ni(2), and one O(4) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ni(3), one O(2), and one O(4) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Li(3), one Ni(1), and one O(5) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Ni(3), one O(1), one O(2), and one O(5) atom. In the fifth O site, O(5) is bonded in a 1-coordinate geometry to one Li(2), one Li(3), one O(3), and one O(4) atom. is represented by the CIF card [CIF]
data_LiNiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.044
_cell_length_b   5.062
_cell_length_c   7.551
_cell_angle_alpha   107.226
_cell_angle_beta   104.004
_cell_angle_gamma   100.029
_symmetry_Int_Tables_number   1
_cell_volume   172.279
_cell_formula_units_Z   5
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  0.387  0.093  0.409  1.0
  Li  Li1  1  0.824  0.717  0.783  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Li  Li3  1  0.176  0.283  0.217  1.0
  Li  Li4  1  0.613  0.907  0.591  1.0
  Ni  Ni5  1  0.707  0.303  0.696  1.0
  Ni  Ni6  1  0.000  0.500  0.000  1.0
  Ni  Ni7  1  0.902  0.098  0.899  1.0
  Ni  Ni8  1  0.098  0.902  0.101  1.0
  Ni  Ni9  1  0.293  0.697  0.304  1.0
  O  O10  1  0.334  0.383  0.862  1.0
  O  O11  1  0.430  0.818  0.949  1.0
  O  O12  1  0.051  0.226  0.540  1.0
  O  O13  1  0.766  0.015  0.230  1.0
  O  O14  1  0.116  0.560  0.663  1.0
  O  O15  1  0.884  0.440  0.337  1.0
  O  O16  1  0.234  0.985  0.770  1.0
  O  O17  1  0.949  0.774  0.460  1.0
  O  O18  1  0.570  0.182  0.051  1.0
  O  O19  1  0.666  0.617  0.138  1.0
[/CIF]
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