data_Li3(NiO2)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   5.8
_cell_length_c   6.44
_cell_angle_alpha   105.1
_cell_angle_beta   97.02
_cell_angle_gamma   106.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3(NiO2)5
_chemical_formula_sum   'Li3 Ni5 O10'
_cell_volume   168.06
_cell_formula_units_Z   1
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  0.52  0.16  0.67  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Li  Li2  1  0.04  0.44  0.41  1.0
  Ni  Ni3  1  0.87  0.05  0.9  1.0
  Ni  Ni4  1  0.33  0.38  0.65  1.0
  Ni  Ni5  1  0.69  0.54  0.18  1.0
  Ni  Ni6  1  0.23  0.22  0.43  1.0
  Ni  Ni7  1  0.19  0.78  0.0  1.0
  O  O8  1  0.69  0.21  0.14  1.0
  O  O9  1  0.87  0.38  0.94  1.0
  O  O10  1  0.31  0.01  0.1  1.0
  O  O11  1  0.25  0.58  0.98  1.0
  O  O12  1  0.1  0.96  0.32  1.0
  O  O13  1  0.66  0.22  0.38  1.0
  O  O14  1  0.46  0.63  0.76  1.0
  O  O15  1  0.9  0.37  0.7  1.0
  O  O16  1  0.83  0.7  0.55  1.0
  O  O17  1  0.73  0.89  0.52  1.0

data_Li3(NiO2)5
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.96
_cell_length_b   5.8
_cell_length_c   6.44
_cell_angle_alpha   105.1
_cell_angle_beta   97.02
_cell_angle_gamma   106.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3(NiO2)5
_chemical_formula_sum   'Li3 Ni5 O10'
_cell_volume   168.06
_cell_formula_units_Z   1
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  0.0  0.0  1.0
  Li  Li1  1  0.04  0.44  0.41  1.0
  Li  Li2  1  0.52  0.16  0.67  1.0
  Ni  Ni3  1  0.19  0.78  -0.0  1.0
  Ni  Ni4  1  0.23  0.22  0.43  1.0
  Ni  Ni5  1  0.33  0.38  0.65  1.0
  Ni  Ni6  1  0.69  0.54  0.18  1.0
  Ni  Ni7  1  0.87  0.05  0.9  1.0
  O  O8  1  0.1  0.96  0.32  1.0
  O  O9  1  0.25  0.58  0.98  1.0
  O  O10  1  0.31  0.01  0.1  1.0
  O  O11  1  0.46  0.63  0.76  1.0
  O  O12  1  0.66  0.22  0.38  1.0
  O  O13  1  0.69  0.21  0.14  1.0
  O  O14  1  0.73  0.89  0.52  1.0
  O  O15  1  0.83  0.7  0.55  1.0
  O  O16  1  0.87  0.38  0.94  1.0
  O  O17  1  0.9  0.37  0.7  1.0

Li Li Li Ni Ni Ni Ni Ni O O O O O O O O O O
Li3(NiO2)5 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one Ni(2), one O(10), one O(2), one O(6), and one O(8) atom. The Li(1)-Ni(2) bond length is 1.82 Å. The Li(1)-O(10) bond length is 2.17 Å. The Li(1)-O(2) bond length is 2.14 Å. The Li(1)-O(6) bond length is 2.16 Å. The Li(1)-O(8) bond length is 1.91 Å. In the second Li site, Li(2) is bonded in a 2-coordinate geometry to one Ni(1), one O(1), and one O(3) atom. The Li(2)-Ni(1) bond length is 1.00 Å. The Li(2)-O(1) bond length is 2.33 Å. The Li(2)-O(3) bond length is 1.57 Å. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one Ni(4), one O(1), one O(6), one O(8), and one O(9) atom. The Li(3)-Ni(4) bond length is 1.82 Å. The Li(3)-O(1) bond length is 2.14 Å. The Li(3)-O(6) bond length is 1.91 Å. The Li(3)-O(8) bond length is 2.16 Å. The Li(3)-O(9) bond length is 2.17 Å. There are five inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 1-coordinate geometry to one Li(2), one O(1), one O(10), and one O(2) atom. The Ni(1)-O(1) bond length is 1.99 Å. The Ni(1)-O(10) bond length is 2.32 Å. The Ni(1)-O(2) bond length is 1.86 Å. In the second Ni site, Ni(2) is bonded in a distorted single-bond geometry to one Li(1), one O(7), and one O(8) atom. The Ni(2)-O(7) bond length is 1.38 Å. The Ni(2)-O(8) bond length is 2.22 Å. In the third Ni site, Ni(3) is bonded in a 2-coordinate geometry to one O(1), one O(2), and one O(9) atom. The Ni(3)-O(1) bond length is 1.86 Å. The Ni(3)-O(2) bond length is 1.99 Å. The Ni(3)-O(9) bond length is 2.32 Å. In the fourth Ni site, Ni(4) is bonded in a distorted single-bond geometry to one Li(3), one O(5), and one O(6) atom. The Ni(4)-O(5) bond length is 1.38 Å. The Ni(4)-O(6) bond length is 2.22 Å. In the fifth Ni site, Ni(5) is bonded in a 2-coordinate geometry to one O(2), one O(3), and one O(4) atom. The Ni(5)-O(2) bond length is 2.33 Å. The Ni(5)-O(3) bond length is 1.25 Å. The Ni(5)-O(4) bond length is 1.28 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 7-coordinate geometry to one Li(2), one Li(3), one Ni(1), one Ni(3), one O(2), one O(3), and one O(6) atom. The O(1)-O(2) bond length is 1.95 Å. The O(1)-O(3) bond length is 1.86 Å. The O(1)-O(6) bond length is 1.58 Å. In the second O site, O(2) is bonded in a 7-coordinate geometry to one Li(1), one Ni(1), one Ni(3), one Ni(5), one O(1), one O(4), and one O(8) atom. The O(2)-O(4) bond length is 1.86 Å. The O(2)-O(8) bond length is 1.58 Å. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Li(2), one Ni(5), and one O(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one Ni(5) and one O(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Ni(4) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one Ni(4), and one O(1) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one Ni(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one Ni(2), and one O(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(3), one Ni(3), and one O(10) atom. The O(9)-O(10) bond length is 1.36 Å. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(1), one Ni(1), and one O(9) atom.