The material structure described by LiNi4O5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/m space group. Li(1) is bonded to two equivalent O(2) and four O(1,1) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, and edges with twelve equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. Ni(1) is bonded to one O(2) and five equivalent O(1) atoms to form NiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with five equivalent Ni(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with nine equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1) and five equivalent Ni(1) atoms to form OLiNi5 octahedra that share  a cornercorner with one O(2)Li2Ni4 octahedra; corners with five O(1,1)LiNi5 octahedra; edges with three equivalent O(2)Li2Ni4 octahedra; and edges with nine O(1,1)LiNi5 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second O site, O(2) is bonded to two equivalent Li(1) and four equivalent Ni(1) atoms to form OLi2Ni4 octahedra that share corners with two equivalent O(2)Li2Ni4 octahedra; corners with four equivalent O(1)LiNi5 octahedra; and edges with twelve O(1,1)LiNi5 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third O site, O(1) is bonded to one Li(1) and five equivalent Ni(1) atoms to form OLiNi5 octahedra that share  a cornercorner with one O(2)Li2Ni4 octahedra; corners with five O(1,1)LiNi5 octahedra; edges with three equivalent O(2)Li2Ni4 octahedra; and edges with nine equivalent O(1)LiNi5 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. is represented by the CIF file [CIF]
data_LiNi4O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.102
_cell_length_b   5.102
_cell_length_c   5.102
_cell_angle_alpha   99.598
_cell_angle_beta   99.598
_cell_angle_gamma   131.801
_symmetry_Int_Tables_number   1
_cell_volume   90.349
_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  0.000  0.000  0.000  1.0
  Ni  Ni1  1  0.399  0.796  0.195  1.0
  Ni  Ni2  1  0.796  0.601  0.398  1.0
  Ni  Ni3  1  0.204  0.399  0.602  1.0
  Ni  Ni4  1  0.601  0.204  0.805  1.0
  O  O5  1  0.309  0.103  0.412  1.0
  O  O6  1  0.691  0.897  0.588  1.0
  O  O7  1  0.103  0.691  0.794  1.0
  O  O8  1  0.500  0.500  0.000  1.0
  O  O9  1  0.897  0.309  0.206  1.0
[/CIF]
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The material structure described by LiNi4O5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/m space group. Li(1) is bonded to two equivalent O(2) and four O(1,1) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, and edges with twelve equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. Ni(1) is bonded to one O(2) and five equivalent O(1) atoms to form NiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with five equivalent Ni(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with nine equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1) and five equivalent Ni(1) atoms to form OLiNi5 octahedra that share  a cornercorner with one O(2)Li2Ni4 octahedra; corners with five O(1,1)LiNi5 octahedra; edges with three equivalent O(2)Li2Ni4 octahedra; and edges with nine O(1,1)LiNi5 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second O site, O(2) is bonded to two equivalent Li(1) and four equivalent Ni(1) atoms to form OLi2Ni4 octahedra that share corners with two equivalent O(2)Li2Ni4 octahedra; corners with four equivalent O(1)LiNi5 octahedra; and edges with twelve O(1,1)LiNi5 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third O site, O(1) is bonded to one Li(1) and five equivalent Ni(1) atoms to form OLiNi5 octahedra that share  a cornercorner with one O(2)Li2Ni4 octahedra; corners with five O(1,1)LiNi5 octahedra; edges with three equivalent O(2)Li2Ni4 octahedra; and edges with nine equivalent O(1)LiNi5 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. is represented by the CIF file [CIF]
data_LiNi4O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.102
_cell_length_b   5.102
_cell_length_c   5.102
_cell_angle_alpha   99.598
_cell_angle_beta   99.598
_cell_angle_gamma   131.801
_symmetry_Int_Tables_number   1
_cell_volume   90.349
_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  0.000  0.000  0.000  1.0
  Ni  Ni1  1  0.399  0.796  0.195  1.0
  Ni  Ni2  1  0.796  0.601  0.398  1.0
  Ni  Ni3  1  0.204  0.399  0.602  1.0
  Ni  Ni4  1  0.601  0.204  0.805  1.0
  O  O5  1  0.309  0.103  0.412  1.0
  O  O6  1  0.691  0.897  0.588  1.0
  O  O7  1  0.103  0.691  0.794  1.0
  O  O8  1  0.500  0.500  0.000  1.0
  O  O9  1  0.897  0.309  0.206  1.0
[/CIF]
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