The material described by Li5Fe(Ni2O5)2 is alpha Po-derived structured and crystallizes in the trigonal R-3m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. In the second Li site, Li(2) is bonded to three equivalent O(4) and three equivalent O(5) 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°. In the third Li site, Li(3) is bonded to six equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Ni(2)O6 octahedra, edges with six equivalent Li(3)O6 octahedra, and edges with six equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. Fe(1) is bonded to six equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent O(2) 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 three equivalent O(1) and three equivalent O(5) atoms to form NiO6 octahedra that share corners with three equivalent Li(2)O6 octahedra, corners with three equivalent Li(3)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with six equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are five inequivalent O sites. In the first O site, O(3) is bonded to three equivalent Li(1) and three equivalent Fe(1) atoms to form OLi3Fe3 octahedra that share corners with three equivalent O(3)Li3Fe3 octahedra, corners with three equivalent O(2)Li3Ni3 octahedra, edges with three equivalent O(2)Li3Ni3 octahedra, and edges with nine equivalent O(3)Li3Fe3 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(4) is bonded to three equivalent Li(2) and three equivalent Ni(1) atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(5) is bonded to three equivalent Li(2) and three equivalent Ni(2) atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(1) is bonded to three equivalent Li(3) and three equivalent Ni(2) atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra are not tilted. In the fifth O site, O(2) 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)Li3Fe3 octahedra, corners with three equivalent O(4)Li3Ni3 octahedra, edges with three equivalent O(3)Li3Fe3 octahedra, edges with three equivalent O(4)Li3Ni3 octahedra, and edges with six equivalent O(2)Li3Ni3 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Li5Fe(Ni2O5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   24.025
_cell_length_b   24.025
_cell_length_c   24.025
_cell_angle_alpha   6.938
_cell_angle_beta   6.938
_cell_angle_gamma   6.938
_symmetry_Int_Tables_number   1
_cell_volume   175.452
_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  0.799  0.799  0.799  1.0
  Li  Li1  1  0.400  0.400  0.400  1.0
  Li  Li2  1  0.600  0.600  0.600  1.0
  Li  Li3  1  0.201  0.201  0.201  1.0
  Li  Li4  1  0.000  0.000  0.000  1.0
  Fe  Fe5  1  0.500  0.500  0.500  1.0
  Ni  Ni6  1  0.900  0.900  0.900  1.0
  Ni  Ni7  1  0.700  0.700  0.700  1.0
  Ni  Ni8  1  0.300  0.300  0.300  1.0
  Ni  Ni9  1  0.100  0.100  0.100  1.0
  O  O10  1  0.648  0.648  0.648  1.0
  O  O11  1  0.448  0.448  0.448  1.0
  O  O12  1  0.849  0.849  0.849  1.0
  O  O13  1  0.751  0.751  0.751  1.0
  O  O14  1  0.552  0.552  0.552  1.0
  O  O15  1  0.249  0.249  0.249  1.0
  O  O16  1  0.048  0.048  0.048  1.0
  O  O17  1  0.952  0.952  0.952  1.0
  O  O18  1  0.151  0.151  0.151  1.0
  O  O19  1  0.352  0.352  0.352  1.0
[/CIF]
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The material described by Li5Fe(Ni2O5)2 is alpha Po-derived structured and crystallizes in the trigonal R-3m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. In the second Li site, Li(2) is bonded to three equivalent O(4) and three equivalent O(5) 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°. In the third Li site, Li(3) is bonded to six equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Ni(2)O6 octahedra, edges with six equivalent Li(3)O6 octahedra, and edges with six equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. Fe(1) is bonded to six equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent O(2) 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 three equivalent O(1) and three equivalent O(5) atoms to form NiO6 octahedra that share corners with three equivalent Li(2)O6 octahedra, corners with three equivalent Li(3)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with six equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are five inequivalent O sites. In the first O site, O(3) is bonded to three equivalent Li(1) and three equivalent Fe(1) atoms to form OLi3Fe3 octahedra that share corners with three equivalent O(3)Li3Fe3 octahedra, corners with three equivalent O(2)Li3Ni3 octahedra, edges with three equivalent O(2)Li3Ni3 octahedra, and edges with nine equivalent O(3)Li3Fe3 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(4) is bonded to three equivalent Li(2) and three equivalent Ni(1) atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(5) is bonded to three equivalent Li(2) and three equivalent Ni(2) atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(1) is bonded to three equivalent Li(3) and three equivalent Ni(2) atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra are not tilted. In the fifth O site, O(2) 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)Li3Fe3 octahedra, corners with three equivalent O(4)Li3Ni3 octahedra, edges with three equivalent O(3)Li3Fe3 octahedra, edges with three equivalent O(4)Li3Ni3 octahedra, and edges with six equivalent O(2)Li3Ni3 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Li5Fe(Ni2O5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   24.025
_cell_length_b   24.025
_cell_length_c   24.025
_cell_angle_alpha   6.938
_cell_angle_beta   6.938
_cell_angle_gamma   6.938
_symmetry_Int_Tables_number   1
_cell_volume   175.452
_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  0.799  0.799  0.799  1.0
  Li  Li1  1  0.400  0.400  0.400  1.0
  Li  Li2  1  0.600  0.600  0.600  1.0
  Li  Li3  1  0.201  0.201  0.201  1.0
  Li  Li4  1  0.000  0.000  0.000  1.0
  Fe  Fe5  1  0.500  0.500  0.500  1.0
  Ni  Ni6  1  0.900  0.900  0.900  1.0
  Ni  Ni7  1  0.700  0.700  0.700  1.0
  Ni  Ni8  1  0.300  0.300  0.300  1.0
  Ni  Ni9  1  0.100  0.100  0.100  1.0
  O  O10  1  0.648  0.648  0.648  1.0
  O  O11  1  0.448  0.448  0.448  1.0
  O  O12  1  0.849  0.849  0.849  1.0
  O  O13  1  0.751  0.751  0.751  1.0
  O  O14  1  0.552  0.552  0.552  1.0
  O  O15  1  0.249  0.249  0.249  1.0
  O  O16  1  0.048  0.048  0.048  1.0
  O  O17  1  0.952  0.952  0.952  1.0
  O  O18  1  0.151  0.151  0.151  1.0
  O  O19  1  0.352  0.352  0.352  1.0
[/CIF]
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