The material described by Li4Ni3AlO8 is alpha Po-derived structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent Ni(1)O6 octahedra, corners with three equivalent Al(1)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, edges with three equivalent Al(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. In the second Li site, Li(2) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form LiO6 octahedra that share corners with three equivalent Ni(1)O6 octahedra, corners with three equivalent Ni(2)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, edges with three equivalent Ni(2)O6 octahedra, and edges with six equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form NiO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. In the second Ni site, Ni(2) is bonded to six equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with six equivalent Li(2)O6 octahedra, and edges with six equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. Al(1) is bonded to six equivalent O(3) atoms to form AlO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are four inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Ni(1) atoms to form OLi3Ni3 octahedra that share corners with three equivalent O(3)Li3Al3 octahedra, corners with three equivalent O(4)Li3Ni3 octahedra, edges with three equivalent O(3)Li3Al3 octahedra, edges with three equivalent O(4)Li3Ni3 octahedra, and edges with six equivalent O(1)Li3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to three equivalent Li(2) and three equivalent Ni(2) atoms to form a mixture of corner and edge-sharing OLi3Ni3 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to three equivalent Li(1) and three equivalent Al(1) atoms to form OLi3Al3 octahedra that share corners with three equivalent O(3)Li3Al3 octahedra, corners with three equivalent O(1)Li3Ni3 octahedra, edges with three equivalent O(1)Li3Ni3 octahedra, and edges with nine equivalent O(3)Li3Al3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fourth O site, O(4) is bonded to three equivalent Li(2) and three equivalent Ni(1) atoms to form a mixture of corner and edge-sharing OLi3Ni3 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Li4AlNi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   19.284
_cell_length_b   19.284
_cell_length_c   19.284
_cell_angle_alpha   8.563
_cell_angle_beta   8.563
_cell_angle_gamma   8.563
_symmetry_Int_Tables_number   1
_cell_volume   137.963
_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  0.625  0.625  0.625  1.0
  Li  Li1  1  0.875  0.875  0.875  1.0
  Li  Li2  1  0.375  0.375  0.375  1.0
  Li  Li3  1  0.125  0.125  0.125  1.0
  Al  Al4  1  0.000  0.000  0.000  1.0
  Ni  Ni5  1  0.750  0.750  0.750  1.0
  Ni  Ni6  1  0.500  0.500  0.500  1.0
  Ni  Ni7  1  0.250  0.250  0.250  1.0
  O  O8  1  0.936  0.936  0.936  1.0
  O  O9  1  0.186  0.186  0.186  1.0
  O  O10  1  0.684  0.684  0.684  1.0
  O  O11  1  0.436  0.436  0.436  1.0
  O  O12  1  0.316  0.316  0.316  1.0
  O  O13  1  0.564  0.564  0.564  1.0
  O  O14  1  0.064  0.064  0.064  1.0
  O  O15  1  0.814  0.814  0.814  1.0
[/CIF]
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The material described by Li4Ni3AlO8 is alpha Po-derived structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent Ni(1)O6 octahedra, corners with three equivalent Al(1)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, edges with three equivalent Al(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. In the second Li site, Li(2) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form LiO6 octahedra that share corners with three equivalent Ni(1)O6 octahedra, corners with three equivalent Ni(2)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, edges with three equivalent Ni(2)O6 octahedra, and edges with six equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form NiO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. In the second Ni site, Ni(2) is bonded to six equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with six equivalent Li(2)O6 octahedra, and edges with six equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. Al(1) is bonded to six equivalent O(3) atoms to form AlO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are four inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Ni(1) atoms to form OLi3Ni3 octahedra that share corners with three equivalent O(3)Li3Al3 octahedra, corners with three equivalent O(4)Li3Ni3 octahedra, edges with three equivalent O(3)Li3Al3 octahedra, edges with three equivalent O(4)Li3Ni3 octahedra, and edges with six equivalent O(1)Li3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to three equivalent Li(2) and three equivalent Ni(2) atoms to form a mixture of corner and edge-sharing OLi3Ni3 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to three equivalent Li(1) and three equivalent Al(1) atoms to form OLi3Al3 octahedra that share corners with three equivalent O(3)Li3Al3 octahedra, corners with three equivalent O(1)Li3Ni3 octahedra, edges with three equivalent O(1)Li3Ni3 octahedra, and edges with nine equivalent O(3)Li3Al3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fourth O site, O(4) is bonded to three equivalent Li(2) and three equivalent Ni(1) atoms to form a mixture of corner and edge-sharing OLi3Ni3 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Li4AlNi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   19.284
_cell_length_b   19.284
_cell_length_c   19.284
_cell_angle_alpha   8.563
_cell_angle_beta   8.563
_cell_angle_gamma   8.563
_symmetry_Int_Tables_number   1
_cell_volume   137.963
_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  0.625  0.625  0.625  1.0
  Li  Li1  1  0.875  0.875  0.875  1.0
  Li  Li2  1  0.375  0.375  0.375  1.0
  Li  Li3  1  0.125  0.125  0.125  1.0
  Al  Al4  1  0.000  0.000  0.000  1.0
  Ni  Ni5  1  0.750  0.750  0.750  1.0
  Ni  Ni6  1  0.500  0.500  0.500  1.0
  Ni  Ni7  1  0.250  0.250  0.250  1.0
  O  O8  1  0.936  0.936  0.936  1.0
  O  O9  1  0.186  0.186  0.186  1.0
  O  O10  1  0.684  0.684  0.684  1.0
  O  O11  1  0.436  0.436  0.436  1.0
  O  O12  1  0.316  0.316  0.316  1.0
  O  O13  1  0.564  0.564  0.564  1.0
  O  O14  1  0.064  0.064  0.064  1.0
  O  O15  1  0.814  0.814  0.814  1.0
[/CIF]
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