data_Li(NiO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.67
_cell_length_b   5.67
_cell_length_c   9.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li(NiO2)2
_chemical_formula_sum   'Li4 Ni8 O16'
_cell_volume   262.52
_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  0.0  0.27  0.05  1.0
  Li  Li1  1  0.84  0.64  0.76  1.0
  Li  Li2  1  0.0  0.0  0.03  1.0
  Li  Li3  1  0.0  0.0  0.74  1.0
  Ni  Ni4  1  0.0  0.27  0.81  1.0
  Ni  Ni5  1  0.84  0.64  0.1  1.0
  Ni  Ni6  1  0.0  0.66  0.4  1.0
  Ni  Ni7  1  0.23  0.83  0.69  1.0
  Ni  Ni8  1  0.6  0.08  0.4  1.0
  Ni  Ni9  1  0.4  0.08  0.4  1.0
  Ni  Ni10  1  0.84  0.25  0.69  1.0
  Ni  Ni11  1  0.44  0.83  0.69  1.0
  O  O12  1  0.0  0.27  0.37  1.0
  O  O13  1  0.84  0.64  0.65  1.0
  O  O14  1  0.0  0.0  0.52  1.0
  O  O15  1  0.0  0.0  0.81  1.0
  O  O16  1  0.52  0.13  0.72  1.0
  O  O17  1  0.48  0.13  0.72  1.0
  O  O18  1  0.84  0.35  0.43  1.0
  O  O19  1  0.0  0.56  0.72  1.0
  O  O20  1  0.35  0.78  0.43  1.0
  O  O21  1  0.32  0.78  0.43  1.0
  O  O22  1  0.0  0.74  0.3  1.0
  O  O23  1  0.73  0.54  0.3  1.0
  O  O24  1  0.27  0.54  0.3  1.0
  O  O25  1  0.56  0.37  0.59  1.0
  O  O26  1  0.11  0.37  0.59  1.0
  O  O27  1  0.84  0.17  0.59  1.0

data_Li(NiO2)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.67
_cell_length_b   5.67
_cell_length_c   9.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li(NiO2)2
_chemical_formula_sum   'Li4 Ni8 O16'
_cell_volume   262.52
_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  -0.0  0.27  0.05  1.0
  Li  Li1  1  0.0  0.0  0.03  1.0
  Li  Li2  1  0.0  0.0  0.74  1.0
  Li  Li3  1  0.84  0.64  0.76  1.0
  Ni  Ni4  1  -0.0  0.27  0.81  1.0
  Ni  Ni5  1  -0.0  0.66  0.4  1.0
  Ni  Ni6  1  0.23  0.83  0.69  1.0
  Ni  Ni7  1  0.4  0.08  0.4  1.0
  Ni  Ni8  1  0.44  0.83  0.69  1.0
  Ni  Ni9  1  0.6  0.08  0.4  1.0
  Ni  Ni10  1  0.84  0.64  0.1  1.0
  Ni  Ni11  1  0.84  0.25  0.69  1.0
  O  O12  1  -0.0  0.27  0.37  1.0
  O  O13  1  -0.0  0.74  0.3  1.0
  O  O14  1  -0.0  0.56  0.72  1.0
  O  O15  1  0.0  0.0  0.52  1.0
  O  O16  1  0.0  0.0  0.81  1.0
  O  O17  1  0.11  0.37  0.59  1.0
  O  O18  1  0.27  0.54  0.3  1.0
  O  O19  1  0.32  0.78  0.43  1.0
  O  O20  1  0.35  0.78  0.43  1.0
  O  O21  1  0.48  0.13  0.72  1.0
  O  O22  1  0.52  0.13  0.72  1.0
  O  O23  1  0.56  0.37  0.59  1.0
  O  O24  1  0.73  0.54  0.3  1.0
  O  O25  1  0.84  0.64  0.65  1.0
  O  O26  1  0.84  0.17  0.59  1.0
  O  O27  1  0.84  0.35  0.43  1.0

Li Li Li Li Ni Ni Ni Ni Ni Ni Ni Ni O O O O O O O O O O O O O O O O
Li Li Li Li Ni Ni Ni Ni Ni Ni Ni Ni O O O O O O O O O O O O O O O O 0 2 o o o 1 13 o o o 1 19 + o o 2 5 - - o 3 15 o o o 3 4 o o o 3 14 o o o 4 10 - o o 4 15 o o o 5 23 o o o 5 22 + o o 6 22 o o o 6 14 o + o 6 18 - o o 6 23 - o o 7 11 o o o 7 19 o o o 8 9 o o o 8 18 o o o 10 27 o o o 10 19 + o o 10 26 + o o 12 18 - o o 12 24 o o o 12 14 o o o 13 14 + + o 13 19 + o o 13 25 o o o 14 26 o o o 14 27 - o o 16 17 o o o 16 25 o o o 17 25 o o o 20 21 o o o 20 24 o o o 21 24 o o o 22 23 - o o 26 27 - o o 
LiNi2O4 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted T-shaped geometry to one Li(3), one Ni(1), and one Ni(2) atom. The Li(1)-Li(3) bond length is 1.56 Å. The Li(1)-Ni(1) bond length is 2.23 Å. The Li(1)-Ni(2) bond length is 2.69 Å. In the second Li site, Li(2) is bonded in a 2-coordinate geometry to one O(2) and one O(8) atom. The Li(2)-O(2) bond length is 1.04 Å. The Li(2)-O(8) bond length is 1.29 Å. In the third Li site, Li(3) is bonded in a 2-coordinate geometry to one Li(1), one Ni(2), and one O(4) atom. The Li(3)-Ni(2) bond length is 1.90 Å. The Li(3)-O(4) bond length is 2.06 Å. In the fourth Li site, Li(4) is bonded in a single-bond geometry to one Ni(1), one O(3), and one O(4) atom. The Li(4)-Ni(1) bond length is 1.68 Å. The Li(4)-O(3) bond length is 2.06 Å. The Li(4)-O(4) bond length is 0.63 Å. There are eight inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 6-coordinate geometry to one Li(1), one Li(4), one Ni(7), one O(15), one O(4), and one O(8) atom. The Ni(1)-Ni(7) bond length is 1.48 Å. The Ni(1)-O(15) bond length is 2.20 Å. The Ni(1)-O(4) bond length is 1.55 Å. The Ni(1)-O(8) bond length is 1.85 Å. In the second Ni site, Ni(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one O(11), and one O(12) atom. The Ni(2)-O(11) bond length is 2.09 Å. The Ni(2)-O(12) bond length is 2.01 Å. In the third Ni site, Ni(3) is bonded in a 1-coordinate geometry to one O(10), one O(11), one O(12), one O(13), one O(3), and one O(7) atom. The Ni(3)-O(10) bond length is 1.61 Å. The Ni(3)-O(11) bond length is 1.04 Å. The Ni(3)-O(12) bond length is 1.63 Å. The Ni(3)-O(13) bond length is 2.19 Å. The Ni(3)-O(3) bond length is 2.26 Å. The Ni(3)-O(7) bond length is 1.55 Å. In the fourth Ni site, Ni(4) is bonded in a 2-coordinate geometry to one Ni(8), one O(6), and one O(8) atom. The Ni(4)-Ni(8) bond length is 1.16 Å. The Ni(4)-O(6) bond length is 1.61 Å. The Ni(4)-O(8) bond length is 1.47 Å. In the fifth Ni site, Ni(5) is bonded in a 2-coordinate geometry to one O(1), one O(7), and one O(9) atom. The Ni(5)-O(1) bond length is 1.98 Å. The Ni(5)-O(7) bond length is 1.47 Å. The Ni(5)-O(9) bond length is 1.61 Å. In the sixth Ni site, Ni(6) is bonded in a 1-coordinate geometry to one O(10), one O(14), and one O(3) atom. The Ni(6)-O(10) bond length is 1.56 Å. The Ni(6)-O(14) bond length is 2.28 Å. The Ni(6)-O(3) bond length is 2.38 Å. In the seventh Ni site, Ni(7) is bonded in a 1-coordinate geometry to one Ni(1), one O(14), one O(15), one O(16), one O(5), and one O(8) atom. The Ni(7)-O(14) bond length is 2.19 Å. The Ni(7)-O(15) bond length is 1.63 Å. The Ni(7)-O(16) bond length is 1.04 Å. The Ni(7)-O(5) bond length is 1.61 Å. The Ni(7)-O(8) bond length is 1.55 Å. In the eighth Ni site, Ni(8) is bonded in a 5-coordinate geometry to one Ni(4), one O(15), one O(16), one O(5), and one O(9) atom. The Ni(8)-O(15) bond length is 2.50 Å. The Ni(8)-O(16) bond length is 2.30 Å. The Ni(8)-O(5) bond length is 1.56 Å. The Ni(8)-O(9) bond length is 2.43 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ni(5), one O(13), and one O(7) atom. The O(1)-O(13) bond length is 1.64 Å. The O(1)-O(7) bond length is 1.36 Å. In the second O site, O(2) is bonded in a single-bond geometry to one Li(2) and one O(14) atom. The O(2)-O(14) bond length is 1.64 Å. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(4), one Ni(3), and one Ni(6) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one Li(3), one Li(4), and one Ni(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ni(7), one Ni(8), and one O(6) atom. The O(5)-O(6) bond length is 0.18 Å. In the sixth O site, O(6) is bonded in a distorted water-like geometry to one Ni(4), one O(14), and one O(5) atom. The O(6)-O(14) bond length is 1.72 Å. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Ni(3), one Ni(5), and one O(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(2), one Ni(1), one Ni(4), and one Ni(7) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Ni(5), one Ni(8), one O(10), and one O(13) atom. The O(9)-O(10) bond length is 0.18 Å. The O(9)-O(13) bond length is 1.72 Å. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Ni(3), one Ni(6), and one O(9) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one Ni(2) and one Ni(3) atom. In the twelfth O site, O(12) is bonded in a 2-coordinate geometry to one Ni(2) and one Ni(3) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Ni(3), one O(1), and one O(9) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Ni(6), one Ni(7), one O(2), and one O(6) atom. In the fifteenth O site, O(15) is bonded in a 2-coordinate geometry to one Ni(1), one Ni(7), one Ni(8), and one O(16) atom. The O(15)-O(16) bond length is 1.40 Å. In the sixteenth O site, O(16) is bonded in a single-bond geometry to one Ni(7), one Ni(8), and one O(15) atom.