The material described by Na2Li(NiO2)3 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. Na(1) is bonded to one O(3), two equivalent O(1), and three equivalent O(2) atoms to form NaO6 octahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with five equivalent Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Na(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-12°. Li(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Na(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-11°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form NiO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Na(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles are 11°. In the second Ni site, Ni(2) is bonded to one O(3), two equivalent O(2), and three equivalent O(1) atoms to form NiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with five equivalent Na(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Na(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-12°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Na(1), one Li(1), and three equivalent Ni(2) atoms to form ONa2LiNi3 octahedra that share  a cornercorner with one O(1)Na2LiNi3 octahedra,  a cornercorner with one O(3)NaLi2Ni3 octahedra, corners with four equivalent O(2)Na3Ni3 octahedra, edges with four equivalent O(1)Na2LiNi3 octahedra, edges with four equivalent O(2)Na3Ni3 octahedra, and edges with four equivalent O(3)NaLi2Ni3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to three equivalent Na(1), one Ni(1), and two equivalent Ni(2) atoms to form ONa3Ni3 octahedra that share  a cornercorner with one O(2)Na3Ni3 octahedra,  a cornercorner with one O(3)NaLi2Ni3 octahedra, corners with four equivalent O(1)Na2LiNi3 octahedra, edges with four equivalent O(1)Na2LiNi3 octahedra, edges with four equivalent O(2)Na3Ni3 octahedra, and edges with four equivalent O(3)NaLi2Ni3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the third O site, O(3) is bonded to one Na(1), two equivalent Li(1), one Ni(2), and two equivalent Ni(1) atoms to form ONaLi2Ni3 octahedra that share  a cornercorner with one O(1)Na2LiNi3 octahedra,  a cornercorner with one O(2)Na3Ni3 octahedra, corners with four equivalent O(3)NaLi2Ni3 octahedra, edges with four equivalent O(1)Na2LiNi3 octahedra, edges with four equivalent O(2)Na3Ni3 octahedra, and edges with four equivalent O(3)NaLi2Ni3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. is represented by the CIF file [CIF]
data_Na2Li(NiO2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.021
_cell_length_b   6.212
_cell_length_c   6.719
_cell_angle_alpha   107.036
_cell_angle_beta   102.984
_cell_angle_gamma   90.055
_symmetry_Int_Tables_number   1
_cell_volume   117.174
_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  0.333  0.667  0.667  1.0
  Na  Na1  1  0.998  0.998  0.996  1.0
  Na  Na2  1  0.668  0.335  0.337  1.0
  Ni  Ni3  1  0.333  0.167  0.667  1.0
  Ni  Ni4  1  1.000  0.504  1.000  1.0
  Ni  Ni5  1  0.667  0.830  0.333  1.0
  O  O6  1  0.513  0.730  0.026  1.0
  O  O7  1  0.154  0.604  0.307  1.0
  O  O8  1  0.181  0.058  0.362  1.0
  O  O9  1  0.486  0.275  0.971  1.0
  O  O10  1  0.818  0.922  0.636  1.0
  O  O11  1  0.849  0.411  0.697  1.0
[/CIF]
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The material described by Na2Li(NiO2)3 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. Na(1) is bonded to one O(3), two equivalent O(1), and three equivalent O(2) atoms to form NaO6 octahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with five equivalent Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Na(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-12°. Li(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Na(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-11°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form NiO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Na(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles are 11°. In the second Ni site, Ni(2) is bonded to one O(3), two equivalent O(2), and three equivalent O(1) atoms to form NiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with five equivalent Na(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Na(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-12°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Na(1), one Li(1), and three equivalent Ni(2) atoms to form ONa2LiNi3 octahedra that share  a cornercorner with one O(1)Na2LiNi3 octahedra,  a cornercorner with one O(3)NaLi2Ni3 octahedra, corners with four equivalent O(2)Na3Ni3 octahedra, edges with four equivalent O(1)Na2LiNi3 octahedra, edges with four equivalent O(2)Na3Ni3 octahedra, and edges with four equivalent O(3)NaLi2Ni3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to three equivalent Na(1), one Ni(1), and two equivalent Ni(2) atoms to form ONa3Ni3 octahedra that share  a cornercorner with one O(2)Na3Ni3 octahedra,  a cornercorner with one O(3)NaLi2Ni3 octahedra, corners with four equivalent O(1)Na2LiNi3 octahedra, edges with four equivalent O(1)Na2LiNi3 octahedra, edges with four equivalent O(2)Na3Ni3 octahedra, and edges with four equivalent O(3)NaLi2Ni3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the third O site, O(3) is bonded to one Na(1), two equivalent Li(1), one Ni(2), and two equivalent Ni(1) atoms to form ONaLi2Ni3 octahedra that share  a cornercorner with one O(1)Na2LiNi3 octahedra,  a cornercorner with one O(2)Na3Ni3 octahedra, corners with four equivalent O(3)NaLi2Ni3 octahedra, edges with four equivalent O(1)Na2LiNi3 octahedra, edges with four equivalent O(2)Na3Ni3 octahedra, and edges with four equivalent O(3)NaLi2Ni3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. is represented by the CIF file [CIF]
data_Na2Li(NiO2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.021
_cell_length_b   6.212
_cell_length_c   6.719
_cell_angle_alpha   107.036
_cell_angle_beta   102.984
_cell_angle_gamma   90.055
_symmetry_Int_Tables_number   1
_cell_volume   117.174
_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  0.333  0.667  0.667  1.0
  Na  Na1  1  0.998  0.998  0.996  1.0
  Na  Na2  1  0.668  0.335  0.337  1.0
  Ni  Ni3  1  0.333  0.167  0.667  1.0
  Ni  Ni4  1  1.000  0.504  1.000  1.0
  Ni  Ni5  1  0.667  0.830  0.333  1.0
  O  O6  1  0.513  0.730  0.026  1.0
  O  O7  1  0.154  0.604  0.307  1.0
  O  O8  1  0.181  0.058  0.362  1.0
  O  O9  1  0.486  0.275  0.971  1.0
  O  O10  1  0.818  0.922  0.636  1.0
  O  O11  1  0.849  0.411  0.697  1.0
[/CIF]
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