The compound described by Li2(NiO2)3 crystallizes in the monoclinic Cc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form edge-sharing NiO6 octahedra. In the second Ni site, Ni(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form edge-sharing NiO6 octahedra. In the third Ni site, Ni(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form edge-sharing NiO6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Ni(1), one Ni(2), and one Ni(3) atom to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Ni(1), one Ni(2), and one Ni(3) atom to form a mixture of distorted edge and corner-sharing OLi2Ni3 trigonal bipyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Ni(1), one Ni(2), and one Ni(3) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Ni(1), one Ni(2), and one Ni(3) atom to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Ni(1), one Ni(2), and one Ni(3) atom. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Ni(1), one Ni(2), and one Ni(3) atom to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids. is represented by the CIF card [CIF]
data_Li2(NiO2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.942
_cell_length_b   4.942
_cell_length_c   9.792
_cell_angle_alpha   89.608
_cell_angle_beta   89.608
_cell_angle_gamma   59.088
_symmetry_Int_Tables_number   1
_cell_volume   205.148
_cell_formula_units_Z   2
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  0.206  0.653  0.503  1.0
  Li  Li1  1  0.983  0.540  0.004  1.0
  Li  Li2  1  0.653  0.206  0.003  1.0
  Li  Li3  1  0.540  0.983  0.504  1.0
  Ni  Ni4  1  0.299  0.583  0.245  1.0
  Ni  Ni5  1  0.253  0.966  0.755  1.0
  Ni  Ni6  1  0.966  0.253  0.255  1.0
  Ni  Ni7  1  0.917  0.633  0.747  1.0
  Ni  Ni8  1  0.633  0.917  0.247  1.0
  Ni  Ni9  1  0.583  0.299  0.745  1.0
  O  O10  1  0.667  0.575  0.145  1.0
  O  O11  1  0.575  0.667  0.645  1.0
  O  O12  1  0.301  0.911  0.349  1.0
  O  O13  1  0.244  0.605  0.854  1.0
  O  O14  1  0.952  0.920  0.146  1.0
  O  O15  1  0.911  0.301  0.849  1.0
  O  O16  1  0.938  0.604  0.357  1.0
  O  O17  1  0.920  0.952  0.646  1.0
  O  O18  1  0.605  0.244  0.354  1.0
  O  O19  1  0.604  0.938  0.857  1.0
  O  O20  1  0.317  0.258  0.142  1.0
  O  O21  1  0.258  0.317  0.642  1.0
[/CIF]
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The compound described by Li2(NiO2)3 crystallizes in the monoclinic Cc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form edge-sharing NiO6 octahedra. In the second Ni site, Ni(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form edge-sharing NiO6 octahedra. In the third Ni site, Ni(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form edge-sharing NiO6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Ni(1), one Ni(2), and one Ni(3) atom to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Ni(1), one Ni(2), and one Ni(3) atom to form a mixture of distorted edge and corner-sharing OLi2Ni3 trigonal bipyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Ni(1), one Ni(2), and one Ni(3) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Ni(1), one Ni(2), and one Ni(3) atom to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Ni(1), one Ni(2), and one Ni(3) atom. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Ni(1), one Ni(2), and one Ni(3) atom to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids. is represented by the CIF card [CIF]
data_Li2(NiO2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.942
_cell_length_b   4.942
_cell_length_c   9.792
_cell_angle_alpha   89.608
_cell_angle_beta   89.608
_cell_angle_gamma   59.088
_symmetry_Int_Tables_number   1
_cell_volume   205.148
_cell_formula_units_Z   2
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  0.206  0.653  0.503  1.0
  Li  Li1  1  0.983  0.540  0.004  1.0
  Li  Li2  1  0.653  0.206  0.003  1.0
  Li  Li3  1  0.540  0.983  0.504  1.0
  Ni  Ni4  1  0.299  0.583  0.245  1.0
  Ni  Ni5  1  0.253  0.966  0.755  1.0
  Ni  Ni6  1  0.966  0.253  0.255  1.0
  Ni  Ni7  1  0.917  0.633  0.747  1.0
  Ni  Ni8  1  0.633  0.917  0.247  1.0
  Ni  Ni9  1  0.583  0.299  0.745  1.0
  O  O10  1  0.667  0.575  0.145  1.0
  O  O11  1  0.575  0.667  0.645  1.0
  O  O12  1  0.301  0.911  0.349  1.0
  O  O13  1  0.244  0.605  0.854  1.0
  O  O14  1  0.952  0.920  0.146  1.0
  O  O15  1  0.911  0.301  0.849  1.0
  O  O16  1  0.938  0.604  0.357  1.0
  O  O17  1  0.920  0.952  0.646  1.0
  O  O18  1  0.605  0.244  0.354  1.0
  O  O19  1  0.604  0.938  0.857  1.0
  O  O20  1  0.317  0.258  0.142  1.0
  O  O21  1  0.258  0.317  0.642  1.0
[/CIF]
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